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/tester-c6b0f54e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tester-c6b0f54e/inputs/seq.fa: 1
curr_seq: _acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu
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 57 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: 290
n_atoms_counter: 290
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((((....))))))))))))).........)))))))))_
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/tester-c6b0f54e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tester-c6b0f54e/inputs/seq.fa: 1
curr_seq: _acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu
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 57 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: 290
n_atoms_counter: 290
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((((....))))))))))))).........)))))))))_
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/tester-c6b0f54e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tester-c6b0f54e/inputs/seq.fa: 1
curr_seq: _acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu
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 57 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: 290
n_atoms_counter: 290
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((((....))))))))))))).........)))))))))_
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/tester-c6b0f54e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tester-c6b0f54e/inputs/seq.fa: 1
curr_seq: _acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu
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 57 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: 290
n_atoms_counter: 290
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((((....))))))))))))).........)))))))))_
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/tester-c6b0f54e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tester-c6b0f54e/inputs/seq.fa: 1
curr_seq: _acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu
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 57 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: 290
n_atoms_counter: 290
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((((....))))))))))))).........)))))))))_
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/tester-c6b0f54e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tester-c6b0f54e/inputs/seq.fa: 1
curr_seq: _acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu
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 57 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: 290
n_atoms_counter: 290
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((((....))))))))))))).........)))))))))_
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/tester-c6b0f54e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tester-c6b0f54e/inputs/seq.fa: 1
curr_seq: _acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu
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 57 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: 290
n_atoms_counter: 290
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((((....))))))))))))).........)))))))))_
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/tester-c6b0f54e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tester-c6b0f54e/inputs/seq.fa: 1
curr_seq: _acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu
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 57 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: 290
n_atoms_counter: 290
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((((....))))))))))))).........)))))))))_
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/tester-c6b0f54e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tester-c6b0f54e/inputs/seq.fa: 1
curr_seq: _acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu
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 57 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: 290
n_atoms_counter: 290
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((((....))))))))))))).........)))))))))_
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/tester-c6b0f54e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tester-c6b0f54e/inputs/seq.fa: 1
curr_seq: _acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: acgccgugagcccugaugcgguugcgaccguaucagggugcggcaaauucacggugu
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 57 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: 290
n_atoms_counter: 290
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((((....))))))))))))).........)))))))))_
nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 16, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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: 778.764221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 778.764221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.428884 (E_RNA)
where:
Base-Base interactions energy: -6.253
where: short stacking energy: -6.253
Base-Backbone interact. energy: -0.000
local terms energy: -222.175786
where:
bonds (distance) C4'-P energy: -55.380
bonds (distance) P-C4' energy: -51.890
flat angles C4'-P-C4' energy: -41.851
flat angles P-C4'-P energy: -47.873
tors. eta vs tors. theta energy: -25.182
Dist. restrs. and SS energy: 1007.193 (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: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 778.764221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 778.764221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.428884 (E_RNA)
where:
Base-Base interactions energy: -6.253
where: short stacking energy: -6.253
Base-Backbone interact. energy: -0.000
local terms energy: -222.175786
where:
bonds (distance) C4'-P energy: -55.380
bonds (distance) P-C4' energy: -51.890
flat angles C4'-P-C4' energy: -41.851
flat angles P-C4'-P energy: -47.873
tors. eta vs tors. theta energy: -25.182
Dist. restrs. and SS energy: 1007.193 (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: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 778.764221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 778.764221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.428884 (E_RNA)
where:
Base-Base interactions energy: -6.253
where: short stacking energy: -6.253
Base-Backbone interact. energy: -0.000
local terms energy: -222.175786
where:
bonds (distance) C4'-P energy: -55.380
bonds (distance) P-C4' energy: -51.890
flat angles C4'-P-C4' energy: -41.851
flat angles P-C4'-P energy: -47.873
tors. eta vs tors. theta energy: -25.182
Dist. restrs. and SS energy: 1007.193 (S_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: 778.764221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 778.764221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.428884 (E_RNA)
where:
Base-Base interactions energy: -6.253
where: short stacking energy: -6.253
Base-Backbone interact. energy: -0.000
local terms energy: -222.175786
where:
bonds (distance) C4'-P energy: -55.380
bonds (distance) P-C4' energy: -51.890
flat angles C4'-P-C4' energy: -41.851
flat angles P-C4'-P energy: -47.873
tors. eta vs tors. theta energy: -25.182
Dist. restrs. and SS energy: 1007.193 (S_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: 778.764221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 778.764221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.428884 (E_RNA)
where:
Base-Base interactions energy: -6.253
where: short stacking energy: -6.253
Base-Backbone interact. energy: -0.000
local terms energy: -222.175786
where:
bonds (distance) C4'-P energy: -55.380
bonds (distance) P-C4' energy: -51.890
flat angles C4'-P-C4' energy: -41.851
flat angles P-C4'-P energy: -47.873
tors. eta vs tors. theta energy: -25.182
Dist. restrs. and SS energy: 1007.193 (S_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: 778.764221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 778.764221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.428884 (E_RNA)
where:
Base-Base interactions energy: -6.253
where: short stacking energy: -6.253
Base-Backbone interact. energy: -0.000
local terms energy: -222.175786
where:
bonds (distance) C4'-P energy: -55.380
bonds (distance) P-C4' energy: -51.890
flat angles C4'-P-C4' energy: -41.851
flat angles P-C4'-P energy: -47.873
tors. eta vs tors. theta energy: -25.182
Dist. restrs. and SS energy: 1007.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 778.764221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 778.764221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.428884 (E_RNA)
where:
Base-Base interactions energy: -6.253
where: short stacking energy: -6.253
Base-Backbone interact. energy: -0.000
local terms energy: -222.175786
where:
bonds (distance) C4'-P energy: -55.380
bonds (distance) P-C4' energy: -51.890
flat angles C4'-P-C4' energy: -41.851
flat angles P-C4'-P energy: -47.873
tors. eta vs tors. theta energy: -25.182
Dist. restrs. and SS energy: 1007.193 (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: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 778.764221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 778.764221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.428884 (E_RNA)
where:
Base-Base interactions energy: -6.253
where: short stacking energy: -6.253
Base-Backbone interact. energy: -0.000
local terms energy: -222.175786
where:
bonds (distance) C4'-P energy: -55.380
bonds (distance) P-C4' energy: -51.890
flat angles C4'-P-C4' energy: -41.851
flat angles P-C4'-P energy: -47.873
tors. eta vs tors. theta energy: -25.182
Dist. restrs. and SS energy: 1007.193 (S_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: 778.764221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 778.764221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.428884 (E_RNA)
where:
Base-Base interactions energy: -6.253
where: short stacking energy: -6.253
Base-Backbone interact. energy: -0.000
local terms energy: -222.175786
where:
bonds (distance) C4'-P energy: -55.380
bonds (distance) P-C4' energy: -51.890
flat angles C4'-P-C4' energy: -41.851
flat angles P-C4'-P energy: -47.873
tors. eta vs tors. theta energy: -25.182
Dist. restrs. and SS energy: 1007.193 (S_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: 778.764221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 778.764221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.428884 (E_RNA)
where:
Base-Base interactions energy: -6.253
where: short stacking energy: -6.253
Base-Backbone interact. energy: -0.000
local terms energy: -222.175786
where:
bonds (distance) C4'-P energy: -55.380
bonds (distance) P-C4' energy: -51.890
flat angles C4'-P-C4' energy: -41.851
flat angles P-C4'-P energy: -47.873
tors. eta vs tors. theta energy: -25.182
Dist. restrs. and SS energy: 1007.193 (S_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: -510.049710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.049710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.819563 (E_RNA)
where:
Base-Base interactions energy: -344.871
where: short stacking energy: -140.776
Base-Backbone interact. energy: -1.191
local terms energy: -170.757354
where:
bonds (distance) C4'-P energy: -44.749
bonds (distance) P-C4' energy: -36.527
flat angles C4'-P-C4' energy: -38.730
flat angles P-C4'-P energy: -15.488
tors. eta vs tors. theta energy: -35.263
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: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -448.376610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.376610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.811385 (E_RNA)
where:
Base-Base interactions energy: -308.206
where: short stacking energy: -138.550
Base-Backbone interact. energy: 0.429
local terms energy: -157.033904
where:
bonds (distance) C4'-P energy: -35.908
bonds (distance) P-C4' energy: -32.936
flat angles C4'-P-C4' energy: -34.320
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -33.729
Dist. restrs. and SS energy: 16.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -399.414297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.414297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.423046 (E_RNA)
where:
Base-Base interactions energy: -289.605
where: short stacking energy: -107.248
Base-Backbone interact. energy: -0.930
local terms energy: -135.887732
where:
bonds (distance) C4'-P energy: -36.753
bonds (distance) P-C4' energy: -34.353
flat angles C4'-P-C4' energy: -28.807
flat angles P-C4'-P energy: -17.795
tors. eta vs tors. theta energy: -18.180
Dist. restrs. and SS energy: 27.009 (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: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -371.736699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.736699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.590677 (E_RNA)
where:
Base-Base interactions energy: -250.262
where: short stacking energy: -125.329
Base-Backbone interact. energy: 0.372
local terms energy: -141.701433
where:
bonds (distance) C4'-P energy: -30.659
bonds (distance) P-C4' energy: -33.888
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -27.997
tors. eta vs tors. theta energy: -18.816
Dist. restrs. and SS energy: 19.854 (S_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: -442.542730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.542730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.849558 (E_RNA)
where:
Base-Base interactions energy: -303.154
where: short stacking energy: -106.255
Base-Backbone interact. energy: -0.209
local terms energy: -149.486764
where:
bonds (distance) C4'-P energy: -35.235
bonds (distance) P-C4' energy: -37.103
flat angles C4'-P-C4' energy: -32.199
flat angles P-C4'-P energy: -22.854
tors. eta vs tors. theta energy: -22.096
Dist. restrs. and SS energy: 10.307 (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: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -457.943155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.943155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.504044 (E_RNA)
where:
Base-Base interactions energy: -319.765
where: short stacking energy: -139.734
Base-Backbone interact. energy: 2.338
local terms energy: -152.077861
where:
bonds (distance) C4'-P energy: -33.608
bonds (distance) P-C4' energy: -39.428
flat angles C4'-P-C4' energy: -23.282
flat angles P-C4'-P energy: -19.016
tors. eta vs tors. theta energy: -36.744
Dist. restrs. and SS energy: 11.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -415.138014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.138014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.349777 (E_RNA)
where:
Base-Base interactions energy: -281.849
where: short stacking energy: -114.057
Base-Backbone interact. energy: -2.348
local terms energy: -138.153165
where:
bonds (distance) C4'-P energy: -21.738
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -31.771
flat angles P-C4'-P energy: -29.138
tors. eta vs tors. theta energy: -24.892
Dist. restrs. and SS energy: 7.212 (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: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -466.346902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.346902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.636514 (E_RNA)
where:
Base-Base interactions energy: -331.880
where: short stacking energy: -148.785
Base-Backbone interact. energy: 0.226
local terms energy: -142.982457
where:
bonds (distance) C4'-P energy: -26.294
bonds (distance) P-C4' energy: -27.264
flat angles C4'-P-C4' energy: -25.890
flat angles P-C4'-P energy: -23.426
tors. eta vs tors. theta energy: -40.109
Dist. restrs. and SS energy: 8.290 (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: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -367.263549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.263549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.600827 (E_RNA)
where:
Base-Base interactions energy: -247.198
where: short stacking energy: -87.068
Base-Backbone interact. energy: -0.489
local terms energy: -144.913391
where:
bonds (distance) C4'-P energy: -41.142
bonds (distance) P-C4' energy: -31.861
flat angles C4'-P-C4' energy: -30.970
flat angles P-C4'-P energy: -17.565
tors. eta vs tors. theta energy: -23.376
Dist. restrs. and SS energy: 25.337 (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: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -315.661256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.661256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.817972 (E_RNA)
where:
Base-Base interactions energy: -209.296
where: short stacking energy: -92.831
Base-Backbone interact. energy: 1.068
local terms energy: -121.589281
where:
bonds (distance) C4'-P energy: -31.568
bonds (distance) P-C4' energy: -33.192
flat angles C4'-P-C4' energy: -24.107
flat angles P-C4'-P energy: -14.406
tors. eta vs tors. theta energy: -18.316
Dist. restrs. and SS energy: 14.157 (S_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: -605.424027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.424027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.168024 (E_RNA)
where:
Base-Base interactions energy: -436.789
where: short stacking energy: -173.235
Base-Backbone interact. energy: -0.767
local terms energy: -172.612208
where:
bonds (distance) C4'-P energy: -40.830
bonds (distance) P-C4' energy: -33.537
flat angles C4'-P-C4' energy: -28.336
flat angles P-C4'-P energy: -31.269
tors. eta vs tors. theta energy: -38.641
Dist. restrs. and SS energy: 4.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -532.820485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.820485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.346236 (E_RNA)
where:
Base-Base interactions energy: -381.205
where: short stacking energy: -156.474
Base-Backbone interact. energy: -2.609
local terms energy: -156.532288
where:
bonds (distance) C4'-P energy: -26.095
bonds (distance) P-C4' energy: -37.622
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -38.318
Dist. restrs. and SS energy: 7.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -498.072343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.072343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.449648 (E_RNA)
where:
Base-Base interactions energy: -352.747
where: short stacking energy: -146.243
Base-Backbone interact. energy: -2.014
local terms energy: -160.688844
where:
bonds (distance) C4'-P energy: -32.596
bonds (distance) P-C4' energy: -30.911
flat angles C4'-P-C4' energy: -38.166
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -36.904
Dist. restrs. and SS energy: 17.377 (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: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -526.430079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.430079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.949571 (E_RNA)
where:
Base-Base interactions energy: -368.034
where: short stacking energy: -154.662
Base-Backbone interact. energy: -1.837
local terms energy: -168.078720
where:
bonds (distance) C4'-P energy: -35.005
bonds (distance) P-C4' energy: -33.901
flat angles C4'-P-C4' energy: -36.414
flat angles P-C4'-P energy: -27.115
tors. eta vs tors. theta energy: -35.643
Dist. restrs. and SS energy: 11.519 (S_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: -523.474141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.474141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.913658 (E_RNA)
where:
Base-Base interactions energy: -370.246
where: short stacking energy: -156.744
Base-Backbone interact. energy: 0.047
local terms energy: -163.714670
where:
bonds (distance) C4'-P energy: -30.123
bonds (distance) P-C4' energy: -35.756
flat angles C4'-P-C4' energy: -39.151
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -36.957
Dist. restrs. and SS energy: 10.440 (S_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: 3
Temperature: 1.150000
Total energy: -564.439229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.439229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.717676 (E_RNA)
where:
Base-Base interactions energy: -403.782
where: short stacking energy: -169.442
Base-Backbone interact. energy: -0.789
local terms energy: -172.146405
where:
bonds (distance) C4'-P energy: -35.941
bonds (distance) P-C4' energy: -23.522
flat angles C4'-P-C4' energy: -34.600
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -56.255
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: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -473.459036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.459036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.131065 (E_RNA)
where:
Base-Base interactions energy: -345.215
where: short stacking energy: -142.193
Base-Backbone interact. energy: -0.201
local terms energy: -138.715146
where:
bonds (distance) C4'-P energy: -30.866
bonds (distance) P-C4' energy: -35.893
flat angles C4'-P-C4' energy: -22.730
flat angles P-C4'-P energy: -14.368
tors. eta vs tors. theta energy: -34.859
Dist. restrs. and SS energy: 10.672 (S_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: -552.477781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.477781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.198033 (E_RNA)
where:
Base-Base interactions energy: -400.724
where: short stacking energy: -151.033
Base-Backbone interact. energy: 1.279
local terms energy: -154.753528
where:
bonds (distance) C4'-P energy: -31.846
bonds (distance) P-C4' energy: -26.690
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -44.334
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: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -376.010795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.010795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.304410 (E_RNA)
where:
Base-Base interactions energy: -255.516
where: short stacking energy: -109.049
Base-Backbone interact. energy: -1.506
local terms energy: -140.282465
where:
bonds (distance) C4'-P energy: -32.613
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -34.473
flat angles P-C4'-P energy: -21.365
tors. eta vs tors. theta energy: -25.558
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: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -403.009359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.009359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.842507 (E_RNA)
where:
Base-Base interactions energy: -287.735
where: short stacking energy: -115.390
Base-Backbone interact. energy: -0.437
local terms energy: -129.670463
where:
bonds (distance) C4'-P energy: -32.807
bonds (distance) P-C4' energy: -33.660
flat angles C4'-P-C4' energy: -26.659
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -17.233
Dist. restrs. and SS energy: 14.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -632.297181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.297181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.936612 (E_RNA)
where:
Base-Base interactions energy: -449.830
where: short stacking energy: -181.619
Base-Backbone interact. energy: -0.270
local terms energy: -186.836819
where:
bonds (distance) C4'-P energy: -34.497
bonds (distance) P-C4' energy: -35.473
flat angles C4'-P-C4' energy: -46.085
flat angles P-C4'-P energy: -23.922
tors. eta vs tors. theta energy: -46.860
Dist. restrs. and SS energy: 4.639 (S_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: 4
Temperature: 0.950000
Total energy: -574.757716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.757716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.408403 (E_RNA)
where:
Base-Base interactions energy: -393.971
where: short stacking energy: -163.606
Base-Backbone interact. energy: -0.880
local terms energy: -184.557474
where:
bonds (distance) C4'-P energy: -34.858
bonds (distance) P-C4' energy: -37.092
flat angles C4'-P-C4' energy: -40.081
flat angles P-C4'-P energy: -29.125
tors. eta vs tors. theta energy: -43.401
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: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -555.204909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.204909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.211513 (E_RNA)
where:
Base-Base interactions energy: -403.648
where: short stacking energy: -146.027
Base-Backbone interact. energy: -0.257
local terms energy: -156.306853
where:
bonds (distance) C4'-P energy: -31.638
bonds (distance) P-C4' energy: -33.521
flat angles C4'-P-C4' energy: -35.191
flat angles P-C4'-P energy: -18.790
tors. eta vs tors. theta energy: -37.167
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: 4, replica: 3
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -517.190053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.190053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.026802 (E_RNA)
where:
Base-Base interactions energy: -364.985
where: short stacking energy: -156.423
Base-Backbone interact. energy: -0.197
local terms energy: -168.844120
where:
bonds (distance) C4'-P energy: -34.394
bonds (distance) P-C4' energy: -35.836
flat angles C4'-P-C4' energy: -40.233
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -35.280
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: 5, replica: 6
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -628.660507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.660507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.884075 (E_RNA)
where:
Base-Base interactions energy: -452.908
where: short stacking energy: -194.927
Base-Backbone interact. energy: -0.539
local terms energy: -178.437156
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -36.516
flat angles C4'-P-C4' energy: -36.110
flat angles P-C4'-P energy: -25.827
tors. eta vs tors. theta energy: -53.098
Dist. restrs. and SS energy: 3.224 (S_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: -507.722784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.722784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.479507 (E_RNA)
where:
Base-Base interactions energy: -367.733
where: short stacking energy: -159.724
Base-Backbone interact. energy: -0.171
local terms energy: -149.575937
where:
bonds (distance) C4'-P energy: -34.276
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -27.024
flat angles P-C4'-P energy: -21.514
tors. eta vs tors. theta energy: -36.572
Dist. restrs. and SS energy: 9.757 (S_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: -591.750489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.750489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.553136 (E_RNA)
where:
Base-Base interactions energy: -426.121
where: short stacking energy: -182.781
Base-Backbone interact. energy: -0.114
local terms energy: -167.317402
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -35.872
flat angles C4'-P-C4' energy: -34.173
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -52.150
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -526.882622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.882622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.872819 (E_RNA)
where:
Base-Base interactions energy: -382.462
where: short stacking energy: -170.873
Base-Backbone interact. energy: -0.449
local terms energy: -151.961726
where:
bonds (distance) C4'-P energy: -22.706
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -35.100
flat angles P-C4'-P energy: -21.918
tors. eta vs tors. theta energy: -43.969
Dist. restrs. and SS energy: 7.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -494.344665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.344665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.191377 (E_RNA)
where:
Base-Base interactions energy: -357.997
where: short stacking energy: -152.950
Base-Backbone interact. energy: -0.537
local terms energy: -145.657338
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -21.539
flat angles C4'-P-C4' energy: -31.827
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -42.893
Dist. restrs. and SS energy: 9.847 (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: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -490.727795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.727795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.850595 (E_RNA)
where:
Base-Base interactions energy: -352.119
where: short stacking energy: -150.360
Base-Backbone interact. energy: 1.695
local terms energy: -149.426828
where:
bonds (distance) C4'-P energy: -36.512
bonds (distance) P-C4' energy: -24.491
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -23.045
tors. eta vs tors. theta energy: -32.842
Dist. restrs. and SS energy: 9.123 (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: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -640.445664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.445664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.875951 (E_RNA)
where:
Base-Base interactions energy: -448.323
where: short stacking energy: -183.581
Base-Backbone interact. energy: -0.251
local terms energy: -194.301856
where:
bonds (distance) C4'-P energy: -32.989
bonds (distance) P-C4' energy: -37.238
flat angles C4'-P-C4' energy: -42.704
flat angles P-C4'-P energy: -32.730
tors. eta vs tors. theta energy: -48.641
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: 2, replica: 2
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -664.010756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.010756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.513695 (E_RNA)
where:
Base-Base interactions energy: -489.495
where: short stacking energy: -200.981
Base-Backbone interact. energy: -0.139
local terms energy: -175.879210
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -31.321
flat angles C4'-P-C4' energy: -42.085
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -50.970
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: 3, replica: 5
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -592.566485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.566485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.486111 (E_RNA)
where:
Base-Base interactions energy: -424.175
where: short stacking energy: -165.525
Base-Backbone interact. energy: -0.294
local terms energy: -170.017068
where:
bonds (distance) C4'-P energy: -28.265
bonds (distance) P-C4' energy: -35.490
flat angles C4'-P-C4' energy: -39.529
flat angles P-C4'-P energy: -20.324
tors. eta vs tors. theta energy: -46.409
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: 4, replica: 6
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -659.990697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.990697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.776595 (E_RNA)
where:
Base-Base interactions energy: -484.139
where: short stacking energy: -208.547
Base-Backbone interact. energy: 0.196
local terms energy: -176.834020
where:
bonds (distance) C4'-P energy: -35.794
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -35.728
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -56.389
Dist. restrs. and SS energy: 0.786 (S_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: -520.367748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.367748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.515448 (E_RNA)
where:
Base-Base interactions energy: -368.701
where: short stacking energy: -154.057
Base-Backbone interact. energy: 1.863
local terms energy: -163.677427
where:
bonds (distance) C4'-P energy: -31.872
bonds (distance) P-C4' energy: -33.927
flat angles C4'-P-C4' energy: -39.140
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -40.271
Dist. restrs. and SS energy: 10.148 (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: 8
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -648.044241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.044241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.062428 (E_RNA)
where:
Base-Base interactions energy: -466.324
where: short stacking energy: -188.356
Base-Backbone interact. energy: -0.405
local terms energy: -182.333569
where:
bonds (distance) C4'-P energy: -30.918
bonds (distance) P-C4' energy: -37.623
flat angles C4'-P-C4' energy: -40.278
flat angles P-C4'-P energy: -24.180
tors. eta vs tors. theta energy: -49.334
Dist. restrs. and SS energy: 1.018 (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: 5
Temperature: 1.200000
Total energy: -513.013626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.013626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.035633 (E_RNA)
where:
Base-Base interactions energy: -350.440
where: short stacking energy: -143.712
Base-Backbone interact. energy: -0.217
local terms energy: -168.379286
where:
bonds (distance) C4'-P energy: -34.648
bonds (distance) P-C4' energy: -41.896
flat angles C4'-P-C4' energy: -32.827
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -35.673
Dist. restrs. and SS energy: 6.022 (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: 9
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -530.004480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.004480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.367043 (E_RNA)
where:
Base-Base interactions energy: -388.001
where: short stacking energy: -160.311
Base-Backbone interact. energy: -1.101
local terms energy: -152.264917
where:
bonds (distance) C4'-P energy: -26.621
bonds (distance) P-C4' energy: -27.786
flat angles C4'-P-C4' energy: -38.006
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -35.272
Dist. restrs. and SS energy: 11.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -536.164369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.164369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.152910 (E_RNA)
where:
Base-Base interactions energy: -371.117
where: short stacking energy: -150.018
Base-Backbone interact. energy: -1.456
local terms energy: -165.579824
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -31.692
flat angles C4'-P-C4' energy: -38.889
flat angles P-C4'-P energy: -29.838
tors. eta vs tors. theta energy: -39.518
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -514.845892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.845892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.136190 (E_RNA)
where:
Base-Base interactions energy: -387.435
where: short stacking energy: -149.824
Base-Backbone interact. energy: 0.500
local terms energy: -135.201147
where:
bonds (distance) C4'-P energy: -26.314
bonds (distance) P-C4' energy: -36.560
flat angles C4'-P-C4' energy: -34.282
flat angles P-C4'-P energy: -12.735
tors. eta vs tors. theta energy: -25.310
Dist. restrs. and SS energy: 7.290 (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: 2
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -693.380552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.380552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.513623 (E_RNA)
where:
Base-Base interactions energy: -506.403
where: short stacking energy: -205.904
Base-Backbone interact. energy: -1.716
local terms energy: -185.394158
where:
bonds (distance) C4'-P energy: -34.068
bonds (distance) P-C4' energy: -33.540
flat angles C4'-P-C4' energy: -43.995
flat angles P-C4'-P energy: -19.508
tors. eta vs tors. theta energy: -54.283
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -631.151679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.151679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.869224 (E_RNA)
where:
Base-Base interactions energy: -442.499
where: short stacking energy: -175.190
Base-Backbone interact. energy: -0.892
local terms energy: -189.477743
where:
bonds (distance) C4'-P energy: -33.842
bonds (distance) P-C4' energy: -37.060
flat angles C4'-P-C4' energy: -43.276
flat angles P-C4'-P energy: -30.677
tors. eta vs tors. theta energy: -44.623
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -677.137143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.137143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.819800 (E_RNA)
where:
Base-Base interactions energy: -481.944
where: short stacking energy: -203.705
Base-Backbone interact. energy: 3.101
local terms energy: -198.976949
where:
bonds (distance) C4'-P energy: -33.565
bonds (distance) P-C4' energy: -31.932
flat angles C4'-P-C4' energy: -44.883
flat angles P-C4'-P energy: -31.333
tors. eta vs tors. theta energy: -57.265
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -600.448642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.448642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.017233 (E_RNA)
where:
Base-Base interactions energy: -428.546
where: short stacking energy: -169.740
Base-Backbone interact. energy: -3.027
local terms energy: -173.443760
where:
bonds (distance) C4'-P energy: -30.778
bonds (distance) P-C4' energy: -32.123
flat angles C4'-P-C4' energy: -37.871
flat angles P-C4'-P energy: -30.570
tors. eta vs tors. theta energy: -42.102
Dist. restrs. and SS energy: 4.569 (S_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: 6
Temperature: 1.100000
Total energy: -646.744868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.744868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.824083 (E_RNA)
where:
Base-Base interactions energy: -460.287
where: short stacking energy: -181.775
Base-Backbone interact. energy: -1.448
local terms energy: -186.088763
where:
bonds (distance) C4'-P energy: -31.878
bonds (distance) P-C4' energy: -32.230
flat angles C4'-P-C4' energy: -39.950
flat angles P-C4'-P energy: -31.901
tors. eta vs tors. theta energy: -50.130
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -494.853600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.853600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.156404 (E_RNA)
where:
Base-Base interactions energy: -351.403
where: short stacking energy: -136.763
Base-Backbone interact. energy: -2.030
local terms energy: -149.723502
where:
bonds (distance) C4'-P energy: -39.522
bonds (distance) P-C4' energy: -35.108
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -17.917
tors. eta vs tors. theta energy: -26.820
Dist. restrs. and SS energy: 8.303 (S_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: 6
Temperature: 1.200000
Total energy: -551.664387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.664387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.271191 (E_RNA)
where:
Base-Base interactions energy: -408.762
where: short stacking energy: -174.190
Base-Backbone interact. energy: -1.030
local terms energy: -146.478217
where:
bonds (distance) C4'-P energy: -21.787
bonds (distance) P-C4' energy: -27.821
flat angles C4'-P-C4' energy: -25.684
flat angles P-C4'-P energy: -18.762
tors. eta vs tors. theta energy: -52.423
Dist. restrs. and SS energy: 4.607 (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: 4
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -459.570875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.570875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.763018 (E_RNA)
where:
Base-Base interactions energy: -322.596
where: short stacking energy: -126.953
Base-Backbone interact. energy: -1.042
local terms energy: -145.124346
where:
bonds (distance) C4'-P energy: -27.010
bonds (distance) P-C4' energy: -32.762
flat angles C4'-P-C4' energy: -28.783
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -36.914
Dist. restrs. and SS energy: 9.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -558.322482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.322482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.481119 (E_RNA)
where:
Base-Base interactions energy: -405.579
where: short stacking energy: -161.119
Base-Backbone interact. energy: -0.120
local terms energy: -157.781889
where:
bonds (distance) C4'-P energy: -22.848
bonds (distance) P-C4' energy: -28.864
flat angles C4'-P-C4' energy: -37.921
flat angles P-C4'-P energy: -25.425
tors. eta vs tors. theta energy: -42.725
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: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -532.276077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.276077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.103802 (E_RNA)
where:
Base-Base interactions energy: -400.804
where: short stacking energy: -148.979
Base-Backbone interact. energy: -0.858
local terms energy: -133.442052
where:
bonds (distance) C4'-P energy: -31.818
bonds (distance) P-C4' energy: -23.192
flat angles C4'-P-C4' energy: -26.077
flat angles P-C4'-P energy: -25.030
tors. eta vs tors. theta energy: -27.324
Dist. restrs. and SS energy: 2.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -710.376635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.376635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.433872 (E_RNA)
where:
Base-Base interactions energy: -512.695
where: short stacking energy: -209.285
Base-Backbone interact. energy: 2.675
local terms energy: -200.413586
where:
bonds (distance) C4'-P energy: -37.269
bonds (distance) P-C4' energy: -38.768
flat angles C4'-P-C4' energy: -37.287
flat angles P-C4'-P energy: -31.937
tors. eta vs tors. theta energy: -55.154
Dist. restrs. and SS energy: 0.057 (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: 6
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -680.205887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.205887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.987775 (E_RNA)
where:
Base-Base interactions energy: -478.358
where: short stacking energy: -203.620
Base-Backbone interact. energy: -0.392
local terms energy: -203.237059
where:
bonds (distance) C4'-P energy: -33.813
bonds (distance) P-C4' energy: -45.435
flat angles C4'-P-C4' energy: -40.965
flat angles P-C4'-P energy: -30.421
tors. eta vs tors. theta energy: -52.603
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: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -608.392652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.392652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.196672 (E_RNA)
where:
Base-Base interactions energy: -435.435
where: short stacking energy: -164.085
Base-Backbone interact. energy: -0.121
local terms energy: -174.640245
where:
bonds (distance) C4'-P energy: -36.613
bonds (distance) P-C4' energy: -35.924
flat angles C4'-P-C4' energy: -35.222
flat angles P-C4'-P energy: -29.673
tors. eta vs tors. theta energy: -37.208
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -673.702888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.702888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.087459 (E_RNA)
where:
Base-Base interactions energy: -484.607
where: short stacking energy: -191.255
Base-Backbone interact. energy: 0.653
local terms energy: -191.133645
where:
bonds (distance) C4'-P energy: -36.787
bonds (distance) P-C4' energy: -36.413
flat angles C4'-P-C4' energy: -38.851
flat angles P-C4'-P energy: -26.578
tors. eta vs tors. theta energy: -52.505
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: 5, replica: 5
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -579.593831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.593831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.066987 (E_RNA)
where:
Base-Base interactions energy: -406.437
where: short stacking energy: -173.584
Base-Backbone interact. energy: -0.451
local terms energy: -179.178171
where:
bonds (distance) C4'-P energy: -32.660
bonds (distance) P-C4' energy: -43.267
flat angles C4'-P-C4' energy: -37.017
flat angles P-C4'-P energy: -23.103
tors. eta vs tors. theta energy: -43.131
Dist. restrs. and SS energy: 6.473 (S_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: 7
Temperature: 1.150000
Total energy: -557.786160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.786160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.322065 (E_RNA)
where:
Base-Base interactions energy: -381.731
where: short stacking energy: -158.552
Base-Backbone interact. energy: -2.039
local terms energy: -176.552716
where:
bonds (distance) C4'-P energy: -31.589
bonds (distance) P-C4' energy: -37.580
flat angles C4'-P-C4' energy: -40.295
flat angles P-C4'-P energy: -23.569
tors. eta vs tors. theta energy: -43.520
Dist. restrs. and SS energy: 2.536 (S_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: -521.822823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.822823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.974987 (E_RNA)
where:
Base-Base interactions energy: -374.375
where: short stacking energy: -150.164
Base-Backbone interact. energy: 3.802
local terms energy: -162.401480
where:
bonds (distance) C4'-P energy: -28.701
bonds (distance) P-C4' energy: -29.492
flat angles C4'-P-C4' energy: -36.564
flat angles P-C4'-P energy: -28.775
tors. eta vs tors. theta energy: -38.869
Dist. restrs. and SS energy: 11.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -597.931446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.931446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.006646 (E_RNA)
where:
Base-Base interactions energy: -430.715
where: short stacking energy: -177.236
Base-Backbone interact. energy: -0.665
local terms energy: -170.626675
where:
bonds (distance) C4'-P energy: -37.141
bonds (distance) P-C4' energy: -24.459
flat angles C4'-P-C4' energy: -32.513
flat angles P-C4'-P energy: -22.013
tors. eta vs tors. theta energy: -54.501
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: 9, replica: 4
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -501.757550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.757550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.257062 (E_RNA)
where:
Base-Base interactions energy: -360.149
where: short stacking energy: -139.600
Base-Backbone interact. energy: -0.482
local terms energy: -148.626427
where:
bonds (distance) C4'-P energy: -22.229
bonds (distance) P-C4' energy: -44.374
flat angles C4'-P-C4' energy: -26.120
flat angles P-C4'-P energy: -17.835
tors. eta vs tors. theta energy: -38.069
Dist. restrs. and SS energy: 7.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -532.487377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.487377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.100856 (E_RNA)
where:
Base-Base interactions energy: -388.916
where: short stacking energy: -160.147
Base-Backbone interact. energy: -0.934
local terms energy: -150.250144
where:
bonds (distance) C4'-P energy: -27.470
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -21.217
tors. eta vs tors. theta energy: -40.759
Dist. restrs. and SS energy: 7.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -680.490266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.490266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.756132 (E_RNA)
where:
Base-Base interactions energy: -479.676
where: short stacking energy: -199.057
Base-Backbone interact. energy: -1.668
local terms energy: -199.411679
where:
bonds (distance) C4'-P energy: -42.315
bonds (distance) P-C4' energy: -42.444
flat angles C4'-P-C4' energy: -38.102
flat angles P-C4'-P energy: -28.951
tors. eta vs tors. theta energy: -47.600
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -699.023059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.023059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.342696 (E_RNA)
where:
Base-Base interactions energy: -498.615
where: short stacking energy: -208.230
Base-Backbone interact. energy: -0.388
local terms energy: -200.339919
where:
bonds (distance) C4'-P energy: -32.806
bonds (distance) P-C4' energy: -42.219
flat angles C4'-P-C4' energy: -44.401
flat angles P-C4'-P energy: -28.422
tors. eta vs tors. theta energy: -52.492
Dist. restrs. and SS energy: 0.320 (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: 8
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -678.387998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.387998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.419007 (E_RNA)
where:
Base-Base interactions energy: -496.277
where: short stacking energy: -201.843
Base-Backbone interact. energy: -0.023
local terms energy: -184.119394
where:
bonds (distance) C4'-P energy: -34.326
bonds (distance) P-C4' energy: -33.703
flat angles C4'-P-C4' energy: -42.157
flat angles P-C4'-P energy: -23.397
tors. eta vs tors. theta energy: -50.536
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -589.824025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.824025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.513636 (E_RNA)
where:
Base-Base interactions energy: -422.228
where: short stacking energy: -162.585
Base-Backbone interact. energy: -0.715
local terms energy: -168.570103
where:
bonds (distance) C4'-P energy: -34.803
bonds (distance) P-C4' energy: -32.266
flat angles C4'-P-C4' energy: -36.089
flat angles P-C4'-P energy: -28.087
tors. eta vs tors. theta energy: -37.326
Dist. restrs. and SS energy: 1.690 (S_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: 8
Temperature: 1.100000
Total energy: -567.942026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.942026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.059411 (E_RNA)
where:
Base-Base interactions energy: -387.666
where: short stacking energy: -158.585
Base-Backbone interact. energy: -2.329
local terms energy: -185.064584
where:
bonds (distance) C4'-P energy: -35.430
bonds (distance) P-C4' energy: -33.875
flat angles C4'-P-C4' energy: -41.778
flat angles P-C4'-P energy: -27.467
tors. eta vs tors. theta energy: -46.515
Dist. restrs. and SS energy: 7.117 (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: 8
Temperature: 1.150000
Total energy: -576.699549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.699549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.031464 (E_RNA)
where:
Base-Base interactions energy: -427.098
where: short stacking energy: -177.591
Base-Backbone interact. energy: -0.181
local terms energy: -150.751985
where:
bonds (distance) C4'-P energy: -28.626
bonds (distance) P-C4' energy: -26.351
flat angles C4'-P-C4' energy: -28.176
flat angles P-C4'-P energy: -16.912
tors. eta vs tors. theta energy: -50.688
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -603.619442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.619442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.973462 (E_RNA)
where:
Base-Base interactions energy: -430.250
where: short stacking energy: -170.874
Base-Backbone interact. energy: -0.654
local terms energy: -177.069272
where:
bonds (distance) C4'-P energy: -31.836
bonds (distance) P-C4' energy: -36.240
flat angles C4'-P-C4' energy: -40.061
flat angles P-C4'-P energy: -24.066
tors. eta vs tors. theta energy: -44.866
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: 8, replica: 3
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -521.460919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.460919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.409524 (E_RNA)
where:
Base-Base interactions energy: -376.207
where: short stacking energy: -157.813
Base-Backbone interact. energy: -1.199
local terms energy: -152.003433
where:
bonds (distance) C4'-P energy: -26.174
bonds (distance) P-C4' energy: -30.250
flat angles C4'-P-C4' energy: -34.658
flat angles P-C4'-P energy: -16.690
tors. eta vs tors. theta energy: -44.232
Dist. restrs. and SS energy: 7.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -549.016833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.016833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.918922 (E_RNA)
where:
Base-Base interactions energy: -391.967
where: short stacking energy: -156.008
Base-Backbone interact. energy: 2.127
local terms energy: -163.079166
where:
bonds (distance) C4'-P energy: -37.049
bonds (distance) P-C4' energy: -30.429
flat angles C4'-P-C4' energy: -39.185
flat angles P-C4'-P energy: -16.664
tors. eta vs tors. theta energy: -39.753
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: 10, replica: 4
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -495.200406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.200406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.727867 (E_RNA)
where:
Base-Base interactions energy: -358.759
where: short stacking energy: -149.990
Base-Backbone interact. energy: -0.126
local terms energy: -140.842783
where:
bonds (distance) C4'-P energy: -26.876
bonds (distance) P-C4' energy: -28.505
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -18.399
tors. eta vs tors. theta energy: -37.077
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: 1, replica: 6
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -711.122819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.122819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.732163 (E_RNA)
where:
Base-Base interactions energy: -495.604
where: short stacking energy: -210.606
Base-Backbone interact. energy: 0.174
local terms energy: -216.301556
where:
bonds (distance) C4'-P energy: -36.758
bonds (distance) P-C4' energy: -44.062
flat angles C4'-P-C4' energy: -44.969
flat angles P-C4'-P energy: -32.601
tors. eta vs tors. theta energy: -57.912
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -704.800435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.800435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.882499 (E_RNA)
where:
Base-Base interactions energy: -518.827
where: short stacking energy: -195.902
Base-Backbone interact. energy: -0.576
local terms energy: -186.479304
where:
bonds (distance) C4'-P energy: -32.062
bonds (distance) P-C4' energy: -30.564
flat angles C4'-P-C4' energy: -43.322
flat angles P-C4'-P energy: -29.235
tors. eta vs tors. theta energy: -51.295
Dist. restrs. and SS energy: 1.082 (S_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: 9
Temperature: 1.000000
Total energy: -682.697557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.697557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.100405 (E_RNA)
where:
Base-Base interactions energy: -492.596
where: short stacking energy: -189.278
Base-Backbone interact. energy: -0.199
local terms energy: -190.305689
where:
bonds (distance) C4'-P energy: -34.947
bonds (distance) P-C4' energy: -36.545
flat angles C4'-P-C4' energy: -41.834
flat angles P-C4'-P energy: -26.807
tors. eta vs tors. theta energy: -50.173
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -610.560508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.560508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.238645 (E_RNA)
where:
Base-Base interactions energy: -427.713
where: short stacking energy: -174.322
Base-Backbone interact. energy: -0.314
local terms energy: -188.211220
where:
bonds (distance) C4'-P energy: -38.935
bonds (distance) P-C4' energy: -32.473
flat angles C4'-P-C4' energy: -40.728
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -50.872
Dist. restrs. and SS energy: 5.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -587.605604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.605604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.564518 (E_RNA)
where:
Base-Base interactions energy: -409.353
where: short stacking energy: -163.950
Base-Backbone interact. energy: -0.440
local terms energy: -179.771935
where:
bonds (distance) C4'-P energy: -28.952
bonds (distance) P-C4' energy: -32.784
flat angles C4'-P-C4' energy: -42.255
flat angles P-C4'-P energy: -30.296
tors. eta vs tors. theta energy: -45.485
Dist. restrs. and SS energy: 1.959 (S_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: 9
Temperature: 1.150000
Total energy: -607.083935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.083935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.231374 (E_RNA)
where:
Base-Base interactions energy: -430.610
where: short stacking energy: -172.473
Base-Backbone interact. energy: -1.211
local terms energy: -178.410508
where:
bonds (distance) C4'-P energy: -39.299
bonds (distance) P-C4' energy: -37.203
flat angles C4'-P-C4' energy: -35.410
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -43.983
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: 7, replica: 7
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -637.692218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.692218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.764978 (E_RNA)
where:
Base-Base interactions energy: -456.970
where: short stacking energy: -178.534
Base-Backbone interact. energy: -0.499
local terms energy: -181.296194
where:
bonds (distance) C4'-P energy: -39.635
bonds (distance) P-C4' energy: -31.693
flat angles C4'-P-C4' energy: -32.688
flat angles P-C4'-P energy: -27.735
tors. eta vs tors. theta energy: -49.545
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: 8, replica: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -556.342642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.342642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.995727 (E_RNA)
where:
Base-Base interactions energy: -405.922
where: short stacking energy: -167.436
Base-Backbone interact. energy: -2.021
local terms energy: -150.052699
where:
bonds (distance) C4'-P energy: -25.795
bonds (distance) P-C4' energy: -33.674
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -24.157
tors. eta vs tors. theta energy: -37.466
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: 9, replica: 3
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -521.186775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.186775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.969512 (E_RNA)
where:
Base-Base interactions energy: -364.576
where: short stacking energy: -143.490
Base-Backbone interact. energy: -0.154
local terms energy: -162.239283
where:
bonds (distance) C4'-P energy: -31.830
bonds (distance) P-C4' energy: -30.733
flat angles C4'-P-C4' energy: -33.973
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -42.082
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: 10, replica: 4
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -494.505354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.505354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.335132 (E_RNA)
where:
Base-Base interactions energy: -341.798
where: short stacking energy: -144.952
Base-Backbone interact. energy: -0.544
local terms energy: -162.993103
where:
bonds (distance) C4'-P energy: -42.292
bonds (distance) P-C4' energy: -36.566
flat angles C4'-P-C4' energy: -34.066
flat angles P-C4'-P energy: -15.803
tors. eta vs tors. theta energy: -34.266
Dist. restrs. and SS energy: 10.830 (S_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: 10
Temperature: 0.900000
Total energy: -722.074670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.074670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.348754 (E_RNA)
where:
Base-Base interactions energy: -506.342
where: short stacking energy: -211.696
Base-Backbone interact. energy: -2.225
local terms energy: -213.781371
where:
bonds (distance) C4'-P energy: -40.014
bonds (distance) P-C4' energy: -41.222
flat angles C4'-P-C4' energy: -42.271
flat angles P-C4'-P energy: -30.427
tors. eta vs tors. theta energy: -59.847
Dist. restrs. and SS energy: 0.274 (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: 8
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -700.725892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.725892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.756743 (E_RNA)
where:
Base-Base interactions energy: -498.966
where: short stacking energy: -200.792
Base-Backbone interact. energy: -0.269
local terms energy: -202.521627
where:
bonds (distance) C4'-P energy: -43.469
bonds (distance) P-C4' energy: -33.244
flat angles C4'-P-C4' energy: -46.336
flat angles P-C4'-P energy: -25.941
tors. eta vs tors. theta energy: -53.532
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -681.382669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.382669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.079640 (E_RNA)
where:
Base-Base interactions energy: -486.940
where: short stacking energy: -209.215
Base-Backbone interact. energy: -0.454
local terms energy: -194.685569
where:
bonds (distance) C4'-P energy: -31.562
bonds (distance) P-C4' energy: -41.069
flat angles C4'-P-C4' energy: -39.317
flat angles P-C4'-P energy: -28.353
tors. eta vs tors. theta energy: -54.384
Dist. restrs. and SS energy: 0.697 (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: 9
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -608.146731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.146731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.112255 (E_RNA)
where:
Base-Base interactions energy: -423.022
where: short stacking energy: -178.886
Base-Backbone interact. energy: -1.249
local terms energy: -187.841347
where:
bonds (distance) C4'-P energy: -35.905
bonds (distance) P-C4' energy: -36.288
flat angles C4'-P-C4' energy: -38.429
flat angles P-C4'-P energy: -25.810
tors. eta vs tors. theta energy: -51.409
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -626.375578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.375578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.986093 (E_RNA)
where:
Base-Base interactions energy: -449.692
where: short stacking energy: -184.601
Base-Backbone interact. energy: 0.972
local terms energy: -178.265311
where:
bonds (distance) C4'-P energy: -30.374
bonds (distance) P-C4' energy: -34.754
flat angles C4'-P-C4' energy: -32.696
flat angles P-C4'-P energy: -30.061
tors. eta vs tors. theta energy: -50.380
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -590.200628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.200628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.568813 (E_RNA)
where:
Base-Base interactions energy: -427.416
where: short stacking energy: -172.433
Base-Backbone interact. energy: -0.226
local terms energy: -164.926569
where:
bonds (distance) C4'-P energy: -25.413
bonds (distance) P-C4' energy: -35.790
flat angles C4'-P-C4' energy: -29.945
flat angles P-C4'-P energy: -29.370
tors. eta vs tors. theta energy: -44.409
Dist. restrs. and SS energy: 2.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -625.888861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.888861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.292978 (E_RNA)
where:
Base-Base interactions energy: -456.049
where: short stacking energy: -181.028
Base-Backbone interact. energy: 0.475
local terms energy: -170.719505
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -23.962
flat angles C4'-P-C4' energy: -40.806
flat angles P-C4'-P energy: -28.126
tors. eta vs tors. theta energy: -51.919
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -531.780881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.780881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.206370 (E_RNA)
where:
Base-Base interactions energy: -387.538
where: short stacking energy: -148.387
Base-Backbone interact. energy: -0.083
local terms energy: -147.585966
where:
bonds (distance) C4'-P energy: -32.759
bonds (distance) P-C4' energy: -35.648
flat angles C4'-P-C4' energy: -35.217
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: -29.420
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: 9, replica: 3
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -585.668843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.668843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.956739 (E_RNA)
where:
Base-Base interactions energy: -425.791
where: short stacking energy: -170.030
Base-Backbone interact. energy: 0.424
local terms energy: -160.589056
where:
bonds (distance) C4'-P energy: -33.558
bonds (distance) P-C4' energy: -22.884
flat angles C4'-P-C4' energy: -38.795
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -44.197
Dist. restrs. and SS energy: 0.288 (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: 4
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -493.853918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.853918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.086287 (E_RNA)
where:
Base-Base interactions energy: -349.686
where: short stacking energy: -141.042
Base-Backbone interact. energy: -0.503
local terms energy: -148.897758
where:
bonds (distance) C4'-P energy: -31.089
bonds (distance) P-C4' energy: -33.587
flat angles C4'-P-C4' energy: -27.892
flat angles P-C4'-P energy: -24.144
tors. eta vs tors. theta energy: -32.186
Dist. restrs. and SS energy: 5.232 (S_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: 11
Temperature: 0.900000
Total energy: -706.938596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.938596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.236088 (E_RNA)
where:
Base-Base interactions energy: -502.487
where: short stacking energy: -207.469
Base-Backbone interact. energy: -0.678
local terms energy: -204.071764
where:
bonds (distance) C4'-P energy: -30.944
bonds (distance) P-C4' energy: -38.084
flat angles C4'-P-C4' energy: -41.968
flat angles P-C4'-P energy: -34.782
tors. eta vs tors. theta energy: -58.293
Dist. restrs. and SS energy: 0.297 (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: 11
Temperature: 0.950000
Total energy: -693.411700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.411700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.380261 (E_RNA)
where:
Base-Base interactions energy: -493.040
where: short stacking energy: -206.090
Base-Backbone interact. energy: 0.274
local terms energy: -201.613914
where:
bonds (distance) C4'-P energy: -37.638
bonds (distance) P-C4' energy: -38.219
flat angles C4'-P-C4' energy: -45.358
flat angles P-C4'-P energy: -27.354
tors. eta vs tors. theta energy: -53.045
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -685.637259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.637259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.237999 (E_RNA)
where:
Base-Base interactions energy: -498.478
where: short stacking energy: -214.189
Base-Backbone interact. energy: -0.800
local terms energy: -186.960175
where:
bonds (distance) C4'-P energy: -32.703
bonds (distance) P-C4' energy: -39.839
flat angles C4'-P-C4' energy: -40.573
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -51.590
Dist. restrs. and SS energy: 0.601 (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: 5
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -631.758980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.758980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.885338 (E_RNA)
where:
Base-Base interactions energy: -446.030
where: short stacking energy: -183.484
Base-Backbone interact. energy: -0.372
local terms energy: -187.483590
where:
bonds (distance) C4'-P energy: -34.046
bonds (distance) P-C4' energy: -36.697
flat angles C4'-P-C4' energy: -40.613
flat angles P-C4'-P energy: -29.847
tors. eta vs tors. theta energy: -46.280
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -590.922907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.922907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.461463 (E_RNA)
where:
Base-Base interactions energy: -419.789
where: short stacking energy: -179.755
Base-Backbone interact. energy: -0.570
local terms energy: -177.103365
where:
bonds (distance) C4'-P energy: -32.266
bonds (distance) P-C4' energy: -31.272
flat angles C4'-P-C4' energy: -36.149
flat angles P-C4'-P energy: -26.886
tors. eta vs tors. theta energy: -50.529
Dist. restrs. and SS energy: 6.539 (S_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: 11
Temperature: 1.150000
Total energy: -638.721654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.721654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.275197 (E_RNA)
where:
Base-Base interactions energy: -456.003
where: short stacking energy: -181.663
Base-Backbone interact. energy: -0.566
local terms energy: -182.706673
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -41.897
flat angles C4'-P-C4' energy: -36.769
flat angles P-C4'-P energy: -29.678
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -596.248060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.248060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.899395 (E_RNA)
where:
Base-Base interactions energy: -428.792
where: short stacking energy: -168.612
Base-Backbone interact. energy: -0.932
local terms energy: -167.175380
where:
bonds (distance) C4'-P energy: -28.689
bonds (distance) P-C4' energy: -27.171
flat angles C4'-P-C4' energy: -38.865
flat angles P-C4'-P energy: -27.781
tors. eta vs tors. theta energy: -44.670
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -617.268875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.268875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.799817 (E_RNA)
where:
Base-Base interactions energy: -458.495
where: short stacking energy: -184.518
Base-Backbone interact. energy: 0.400
local terms energy: -161.704861
where:
bonds (distance) C4'-P energy: -27.336
bonds (distance) P-C4' energy: -27.811
flat angles C4'-P-C4' energy: -40.084
flat angles P-C4'-P energy: -20.549
tors. eta vs tors. theta energy: -45.925
Dist. restrs. and SS energy: 2.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -506.234710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.234710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.339425 (E_RNA)
where:
Base-Base interactions energy: -372.808
where: short stacking energy: -153.663
Base-Backbone interact. energy: 1.374
local terms energy: -141.905423
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -23.116
flat angles C4'-P-C4' energy: -36.276
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -35.771
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: 10, replica: 4
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -549.969811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.969811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.711047 (E_RNA)
where:
Base-Base interactions energy: -405.736
where: short stacking energy: -155.310
Base-Backbone interact. energy: -0.507
local terms energy: -147.467820
where:
bonds (distance) C4'-P energy: -32.704
bonds (distance) P-C4' energy: -37.389
flat angles C4'-P-C4' energy: -27.931
flat angles P-C4'-P energy: -5.017
tors. eta vs tors. theta energy: -44.427
Dist. restrs. and SS energy: 3.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -717.249383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.249383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.508067 (E_RNA)
where:
Base-Base interactions energy: -514.478
where: short stacking energy: -213.858
Base-Backbone interact. energy: 2.390
local terms energy: -206.419687
where:
bonds (distance) C4'-P energy: -39.082
bonds (distance) P-C4' energy: -37.546
flat angles C4'-P-C4' energy: -41.707
flat angles P-C4'-P energy: -32.329
tors. eta vs tors. theta energy: -55.756
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -682.824770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.824770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.066247 (E_RNA)
where:
Base-Base interactions energy: -493.442
where: short stacking energy: -207.418
Base-Backbone interact. energy: -0.557
local terms energy: -189.067465
where:
bonds (distance) C4'-P energy: -32.676
bonds (distance) P-C4' energy: -34.154
flat angles C4'-P-C4' energy: -40.554
flat angles P-C4'-P energy: -28.540
tors. eta vs tors. theta energy: -53.144
Dist. restrs. and SS energy: 0.241 (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: 5
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -642.839449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.839449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.515752 (E_RNA)
where:
Base-Base interactions energy: -457.964
where: short stacking energy: -190.664
Base-Backbone interact. energy: -1.350
local terms energy: -186.202089
where:
bonds (distance) C4'-P energy: -35.907
bonds (distance) P-C4' energy: -37.849
flat angles C4'-P-C4' energy: -40.171
flat angles P-C4'-P energy: -28.393
tors. eta vs tors. theta energy: -43.883
Dist. restrs. and SS energy: 2.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -669.787517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.787517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.328381 (E_RNA)
where:
Base-Base interactions energy: -491.411
where: short stacking energy: -194.776
Base-Backbone interact. energy: -1.693
local terms energy: -178.224105
where:
bonds (distance) C4'-P energy: -32.892
bonds (distance) P-C4' energy: -36.609
flat angles C4'-P-C4' energy: -44.504
flat angles P-C4'-P energy: -19.427
tors. eta vs tors. theta energy: -44.792
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -663.798077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.798077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.280677 (E_RNA)
where:
Base-Base interactions energy: -479.409
where: short stacking energy: -197.777
Base-Backbone interact. energy: -0.266
local terms energy: -184.605393
where:
bonds (distance) C4'-P energy: -36.218
bonds (distance) P-C4' energy: -28.983
flat angles C4'-P-C4' energy: -39.491
flat angles P-C4'-P energy: -28.461
tors. eta vs tors. theta energy: -51.453
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -593.991205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.991205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.348976 (E_RNA)
where:
Base-Base interactions energy: -435.166
where: short stacking energy: -173.854
Base-Backbone interact. energy: 0.056
local terms energy: -168.239060
where:
bonds (distance) C4'-P energy: -29.777
bonds (distance) P-C4' energy: -33.273
flat angles C4'-P-C4' energy: -36.801
flat angles P-C4'-P energy: -22.018
tors. eta vs tors. theta energy: -46.370
Dist. restrs. and SS energy: 9.358 (S_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: 12
Temperature: 1.200000
Total energy: -641.413831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.413831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.066423 (E_RNA)
where:
Base-Base interactions energy: -477.584
where: short stacking energy: -196.416
Base-Backbone interact. energy: -0.088
local terms energy: -164.394861
where:
bonds (distance) C4'-P energy: -35.395
bonds (distance) P-C4' energy: -28.764
flat angles C4'-P-C4' energy: -29.753
flat angles P-C4'-P energy: -24.281
tors. eta vs tors. theta energy: -46.202
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -600.219489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.219489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.878428 (E_RNA)
where:
Base-Base interactions energy: -436.374
where: short stacking energy: -170.280
Base-Backbone interact. energy: -0.390
local terms energy: -164.114412
where:
bonds (distance) C4'-P energy: -34.542
bonds (distance) P-C4' energy: -28.692
flat angles C4'-P-C4' energy: -30.116
flat angles P-C4'-P energy: -27.419
tors. eta vs tors. theta energy: -43.346
Dist. restrs. and SS energy: 0.659 (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: 12
Temperature: 1.300000
Total energy: -593.846744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.846744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.648991 (E_RNA)
where:
Base-Base interactions energy: -438.737
where: short stacking energy: -178.386
Base-Backbone interact. energy: 0.691
local terms energy: -159.603232
where:
bonds (distance) C4'-P energy: -29.278
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -39.837
flat angles P-C4'-P energy: -15.494
tors. eta vs tors. theta energy: -47.995
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: 10, replica: 10
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -517.372164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.372164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.405796 (E_RNA)
where:
Base-Base interactions energy: -389.796
where: short stacking energy: -147.284
Base-Backbone interact. energy: -1.005
local terms energy: -128.605307
where:
bonds (distance) C4'-P energy: -31.385
bonds (distance) P-C4' energy: -35.550
flat angles C4'-P-C4' energy: -21.007
flat angles P-C4'-P energy: -13.388
tors. eta vs tors. theta energy: -27.275
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: 1, replica: 8
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -712.478976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.478976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.538686 (E_RNA)
where:
Base-Base interactions energy: -514.552
where: short stacking energy: -203.363
Base-Backbone interact. energy: -1.309
local terms energy: -197.677310
where:
bonds (distance) C4'-P energy: -35.157
bonds (distance) P-C4' energy: -36.800
flat angles C4'-P-C4' energy: -45.043
flat angles P-C4'-P energy: -27.116
tors. eta vs tors. theta energy: -53.562
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -697.543195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.543195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.552968 (E_RNA)
where:
Base-Base interactions energy: -486.924
where: short stacking energy: -194.687
Base-Backbone interact. energy: -0.536
local terms energy: -211.093155
where:
bonds (distance) C4'-P energy: -38.527
bonds (distance) P-C4' energy: -41.326
flat angles C4'-P-C4' energy: -44.312
flat angles P-C4'-P energy: -33.165
tors. eta vs tors. theta energy: -53.763
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -645.404281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.404281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.812398 (E_RNA)
where:
Base-Base interactions energy: -464.691
where: short stacking energy: -182.493
Base-Backbone interact. energy: 0.827
local terms energy: -183.948600
where:
bonds (distance) C4'-P energy: -40.509
bonds (distance) P-C4' energy: -31.387
flat angles C4'-P-C4' energy: -37.158
flat angles P-C4'-P energy: -27.442
tors. eta vs tors. theta energy: -47.452
Dist. restrs. and SS energy: 2.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -689.549876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.549876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.906559 (E_RNA)
where:
Base-Base interactions energy: -494.473
where: short stacking energy: -201.646
Base-Backbone interact. energy: -1.289
local terms energy: -194.145114
where:
bonds (distance) C4'-P energy: -35.341
bonds (distance) P-C4' energy: -32.106
flat angles C4'-P-C4' energy: -39.247
flat angles P-C4'-P energy: -33.722
tors. eta vs tors. theta energy: -53.729
Dist. restrs. and SS energy: 0.357 (S_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: 13
Temperature: 1.100000
Total energy: -666.440938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.440938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.688395 (E_RNA)
where:
Base-Base interactions energy: -489.014
where: short stacking energy: -198.538
Base-Backbone interact. energy: -1.875
local terms energy: -175.799022
where:
bonds (distance) C4'-P energy: -25.235
bonds (distance) P-C4' energy: -32.697
flat angles C4'-P-C4' energy: -34.884
flat angles P-C4'-P energy: -30.349
tors. eta vs tors. theta energy: -52.634
Dist. restrs. and SS energy: 0.247 (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: 3
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -666.856707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.856707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.367441 (E_RNA)
where:
Base-Base interactions energy: -487.674
where: short stacking energy: -190.056
Base-Backbone interact. energy: -0.267
local terms energy: -179.427291
where:
bonds (distance) C4'-P energy: -29.213
bonds (distance) P-C4' energy: -35.164
flat angles C4'-P-C4' energy: -38.610
flat angles P-C4'-P energy: -21.502
tors. eta vs tors. theta energy: -54.938
Dist. restrs. and SS energy: 0.511 (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: 9
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -563.871256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.871256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.555961 (E_RNA)
where:
Base-Base interactions energy: -406.017
where: short stacking energy: -159.382
Base-Backbone interact. energy: 0.393
local terms energy: -166.931407
where:
bonds (distance) C4'-P energy: -33.955
bonds (distance) P-C4' energy: -28.555
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -26.867
tors. eta vs tors. theta energy: -45.010
Dist. restrs. and SS energy: 8.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -620.307421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.307421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.894439 (E_RNA)
where:
Base-Base interactions energy: -440.176
where: short stacking energy: -170.903
Base-Backbone interact. energy: -0.558
local terms energy: -180.160244
where:
bonds (distance) C4'-P energy: -33.518
bonds (distance) P-C4' energy: -30.287
flat angles C4'-P-C4' energy: -36.513
flat angles P-C4'-P energy: -29.942
tors. eta vs tors. theta energy: -49.900
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -606.557772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.557772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.127579 (E_RNA)
where:
Base-Base interactions energy: -433.263
where: short stacking energy: -173.932
Base-Backbone interact. energy: -0.106
local terms energy: -173.758063
where:
bonds (distance) C4'-P energy: -37.156
bonds (distance) P-C4' energy: -34.032
flat angles C4'-P-C4' energy: -32.777
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -47.200
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -519.389065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.389065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.205854 (E_RNA)
where:
Base-Base interactions energy: -396.439
where: short stacking energy: -148.374
Base-Backbone interact. energy: -1.143
local terms energy: -123.623793
where:
bonds (distance) C4'-P energy: -18.070
bonds (distance) P-C4' energy: -22.815
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -21.246
tors. eta vs tors. theta energy: -29.393
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -718.540844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.540844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.376286 (E_RNA)
where:
Base-Base interactions energy: -509.531
where: short stacking energy: -206.640
Base-Backbone interact. energy: 0.027
local terms energy: -209.872613
where:
bonds (distance) C4'-P energy: -38.968
bonds (distance) P-C4' energy: -37.996
flat angles C4'-P-C4' energy: -44.268
flat angles P-C4'-P energy: -32.555
tors. eta vs tors. theta energy: -56.085
Dist. restrs. and SS energy: 0.835 (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: 14
Temperature: 0.950000
Total energy: -695.089016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.089016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.136746 (E_RNA)
where:
Base-Base interactions energy: -495.113
where: short stacking energy: -201.071
Base-Backbone interact. energy: -1.923
local terms energy: -199.100767
where:
bonds (distance) C4'-P energy: -33.849
bonds (distance) P-C4' energy: -39.305
flat angles C4'-P-C4' energy: -44.615
flat angles P-C4'-P energy: -30.435
tors. eta vs tors. theta energy: -50.897
Dist. restrs. and SS energy: 1.048 (S_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: 14
Temperature: 1.000000
Total energy: -683.148967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.148967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.276709 (E_RNA)
where:
Base-Base interactions energy: -484.074
where: short stacking energy: -190.744
Base-Backbone interact. energy: -0.300
local terms energy: -198.901943
where:
bonds (distance) C4'-P energy: -40.525
bonds (distance) P-C4' energy: -39.087
flat angles C4'-P-C4' energy: -39.805
flat angles P-C4'-P energy: -30.562
tors. eta vs tors. theta energy: -48.923
Dist. restrs. and SS energy: 0.128 (S_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: 14
Temperature: 1.050000
Total energy: -637.171090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.171090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.748630 (E_RNA)
where:
Base-Base interactions energy: -447.309
where: short stacking energy: -187.062
Base-Backbone interact. energy: -0.146
local terms energy: -194.293996
where:
bonds (distance) C4'-P energy: -38.887
bonds (distance) P-C4' energy: -37.191
flat angles C4'-P-C4' energy: -39.396
flat angles P-C4'-P energy: -30.864
tors. eta vs tors. theta energy: -47.956
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: 3
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -676.622750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.622750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.511921 (E_RNA)
where:
Base-Base interactions energy: -488.764
where: short stacking energy: -191.520
Base-Backbone interact. energy: -0.961
local terms energy: -187.786376
where:
bonds (distance) C4'-P energy: -36.413
bonds (distance) P-C4' energy: -36.312
flat angles C4'-P-C4' energy: -39.242
flat angles P-C4'-P energy: -22.930
tors. eta vs tors. theta energy: -52.889
Dist. restrs. and SS energy: 0.889 (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: 2
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -657.730763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.730763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.407638 (E_RNA)
where:
Base-Base interactions energy: -471.100
where: short stacking energy: -191.767
Base-Backbone interact. energy: -0.442
local terms energy: -186.866435
where:
bonds (distance) C4'-P energy: -22.404
bonds (distance) P-C4' energy: -39.566
flat angles C4'-P-C4' energy: -42.283
flat angles P-C4'-P energy: -28.291
tors. eta vs tors. theta energy: -54.323
Dist. restrs. and SS energy: 0.677 (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: 14
Temperature: 1.200000
Total energy: -650.529155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.529155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.175879 (E_RNA)
where:
Base-Base interactions energy: -468.929
where: short stacking energy: -188.050
Base-Backbone interact. energy: -1.220
local terms energy: -181.026896
where:
bonds (distance) C4'-P energy: -31.967
bonds (distance) P-C4' energy: -38.427
flat angles C4'-P-C4' energy: -39.301
flat angles P-C4'-P energy: -24.966
tors. eta vs tors. theta energy: -46.367
Dist. restrs. and SS energy: 0.647 (S_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: 14
Temperature: 1.250000
Total energy: -566.756891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.756891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.083165 (E_RNA)
where:
Base-Base interactions energy: -407.251
where: short stacking energy: -171.791
Base-Backbone interact. energy: -0.766
local terms energy: -162.066015
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -37.392
flat angles C4'-P-C4' energy: -30.639
flat angles P-C4'-P energy: -22.319
tors. eta vs tors. theta energy: -46.106
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: 9, replica: 4
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -617.264683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.264683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.676543 (E_RNA)
where:
Base-Base interactions energy: -450.554
where: short stacking energy: -182.336
Base-Backbone interact. energy: -0.110
local terms energy: -167.012626
where:
bonds (distance) C4'-P energy: -24.348
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -40.705
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -52.617
Dist. restrs. and SS energy: 0.412 (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: 10
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -525.894478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.894478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.700010 (E_RNA)
where:
Base-Base interactions energy: -392.707
where: short stacking energy: -151.563
Base-Backbone interact. energy: -1.313
local terms energy: -133.680584
where:
bonds (distance) C4'-P energy: -26.964
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -24.816
flat angles P-C4'-P energy: -13.062
tors. eta vs tors. theta energy: -41.260
Dist. restrs. and SS energy: 1.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -704.415714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.415714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.133323 (E_RNA)
where:
Base-Base interactions energy: -494.845
where: short stacking energy: -208.260
Base-Backbone interact. energy: -0.194
local terms energy: -210.094487
where:
bonds (distance) C4'-P energy: -39.289
bonds (distance) P-C4' energy: -41.345
flat angles C4'-P-C4' energy: -40.735
flat angles P-C4'-P energy: -29.573
tors. eta vs tors. theta energy: -59.152
Dist. restrs. and SS energy: 0.718 (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: 7
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -712.057533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.057533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.125994 (E_RNA)
where:
Base-Base interactions energy: -515.244
where: short stacking energy: -208.580
Base-Backbone interact. energy: -0.248
local terms energy: -196.634256
where:
bonds (distance) C4'-P energy: -33.381
bonds (distance) P-C4' energy: -34.995
flat angles C4'-P-C4' energy: -44.044
flat angles P-C4'-P energy: -27.506
tors. eta vs tors. theta energy: -56.707
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -686.463520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.463520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.440204 (E_RNA)
where:
Base-Base interactions energy: -489.002
where: short stacking energy: -194.329
Base-Backbone interact. energy: -0.891
local terms energy: -197.546692
where:
bonds (distance) C4'-P energy: -35.853
bonds (distance) P-C4' energy: -42.686
flat angles C4'-P-C4' energy: -39.751
flat angles P-C4'-P energy: -26.337
tors. eta vs tors. theta energy: -52.920
Dist. restrs. and SS energy: 0.977 (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: 3
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -679.128612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.128612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.305652 (E_RNA)
where:
Base-Base interactions energy: -492.219
where: short stacking energy: -193.938
Base-Backbone interact. energy: -1.414
local terms energy: -185.672201
where:
bonds (distance) C4'-P energy: -33.383
bonds (distance) P-C4' energy: -32.770
flat angles C4'-P-C4' energy: -40.949
flat angles P-C4'-P energy: -26.776
tors. eta vs tors. theta energy: -51.795
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -643.083869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.083869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.578326 (E_RNA)
where:
Base-Base interactions energy: -459.070
where: short stacking energy: -189.891
Base-Backbone interact. energy: 1.074
local terms energy: -185.581839
where:
bonds (distance) C4'-P energy: -32.104
bonds (distance) P-C4' energy: -39.086
flat angles C4'-P-C4' energy: -41.108
flat angles P-C4'-P energy: -19.588
tors. eta vs tors. theta energy: -53.696
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -658.264323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.264323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.017584 (E_RNA)
where:
Base-Base interactions energy: -472.251
where: short stacking energy: -191.638
Base-Backbone interact. energy: -1.135
local terms energy: -185.632060
where:
bonds (distance) C4'-P energy: -33.122
bonds (distance) P-C4' energy: -36.774
flat angles C4'-P-C4' energy: -39.081
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -53.203
Dist. restrs. and SS energy: 0.753 (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: 1
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -624.169660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.169660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.406449 (E_RNA)
where:
Base-Base interactions energy: -452.446
where: short stacking energy: -176.091
Base-Backbone interact. energy: -0.260
local terms energy: -171.700453
where:
bonds (distance) C4'-P energy: -36.781
bonds (distance) P-C4' energy: -31.358
flat angles C4'-P-C4' energy: -37.293
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -42.918
Dist. restrs. and SS energy: 0.237 (S_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: 15
Temperature: 1.250000
Total energy: -614.023221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.023221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.350401 (E_RNA)
where:
Base-Base interactions energy: -447.348
where: short stacking energy: -184.296
Base-Backbone interact. energy: -0.138
local terms energy: -166.864449
where:
bonds (distance) C4'-P energy: -22.809
bonds (distance) P-C4' energy: -30.981
flat angles C4'-P-C4' energy: -35.593
flat angles P-C4'-P energy: -27.289
tors. eta vs tors. theta energy: -50.193
Dist. restrs. and SS energy: 0.327 (S_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: 15
Temperature: 1.300000
Total energy: -557.294334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.294334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.827782 (E_RNA)
where:
Base-Base interactions energy: -409.368
where: short stacking energy: -168.296
Base-Backbone interact. energy: -0.553
local terms energy: -149.906020
where:
bonds (distance) C4'-P energy: -36.007
bonds (distance) P-C4' energy: -16.975
flat angles C4'-P-C4' energy: -35.679
flat angles P-C4'-P energy: -19.125
tors. eta vs tors. theta energy: -42.119
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: 10, replica: 10
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -527.726447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.726447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.319929 (E_RNA)
where:
Base-Base interactions energy: -366.885
where: short stacking energy: -141.219
Base-Backbone interact. energy: 0.035
local terms energy: -165.470165
where:
bonds (distance) C4'-P energy: -34.046
bonds (distance) P-C4' energy: -28.102
flat angles C4'-P-C4' energy: -37.051
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -43.077
Dist. restrs. and SS energy: 4.593 (S_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: 16
Temperature: 0.900000
Total energy: -715.034349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.034349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.108226 (E_RNA)
where:
Base-Base interactions energy: -510.018
where: short stacking energy: -215.446
Base-Backbone interact. energy: -0.137
local terms energy: -204.953477
where:
bonds (distance) C4'-P energy: -41.040
bonds (distance) P-C4' energy: -32.982
flat angles C4'-P-C4' energy: -43.924
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -61.885
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -695.443560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.443560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.696369 (E_RNA)
where:
Base-Base interactions energy: -500.426
where: short stacking energy: -207.208
Base-Backbone interact. energy: -0.708
local terms energy: -195.562738
where:
bonds (distance) C4'-P energy: -31.835
bonds (distance) P-C4' energy: -40.169
flat angles C4'-P-C4' energy: -42.467
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -56.818
Dist. restrs. and SS energy: 1.253 (S_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: 16
Temperature: 1.000000
Total energy: -684.775131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.775131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.211376 (E_RNA)
where:
Base-Base interactions energy: -496.651
where: short stacking energy: -202.592
Base-Backbone interact. energy: 0.050
local terms energy: -189.609846
where:
bonds (distance) C4'-P energy: -31.220
bonds (distance) P-C4' energy: -41.428
flat angles C4'-P-C4' energy: -40.856
flat angles P-C4'-P energy: -24.533
tors. eta vs tors. theta energy: -51.572
Dist. restrs. and SS energy: 1.436 (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: 3
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -686.290132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.290132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.514500 (E_RNA)
where:
Base-Base interactions energy: -488.182
where: short stacking energy: -202.449
Base-Backbone interact. energy: -0.227
local terms energy: -198.105185
where:
bonds (distance) C4'-P energy: -38.866
bonds (distance) P-C4' energy: -37.052
flat angles C4'-P-C4' energy: -39.049
flat angles P-C4'-P energy: -27.347
tors. eta vs tors. theta energy: -55.791
Dist. restrs. and SS energy: 0.224 (S_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: 16
Temperature: 1.100000
Total energy: -670.188944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.188944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.562607 (E_RNA)
where:
Base-Base interactions energy: -482.769
where: short stacking energy: -193.720
Base-Backbone interact. energy: -0.686
local terms energy: -187.107809
where:
bonds (distance) C4'-P energy: -33.530
bonds (distance) P-C4' energy: -31.146
flat angles C4'-P-C4' energy: -41.704
flat angles P-C4'-P energy: -29.990
tors. eta vs tors. theta energy: -50.738
Dist. restrs. and SS energy: 0.374 (S_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: 16
Temperature: 1.150000
Total energy: -631.905723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.905723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.782780 (E_RNA)
where:
Base-Base interactions energy: -440.424
where: short stacking energy: -181.813
Base-Backbone interact. energy: 0.168
local terms energy: -195.526946
where:
bonds (distance) C4'-P energy: -33.695
bonds (distance) P-C4' energy: -38.118
flat angles C4'-P-C4' energy: -37.372
flat angles P-C4'-P energy: -30.779
tors. eta vs tors. theta energy: -55.563
Dist. restrs. and SS energy: 3.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -648.535913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.535913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.032227 (E_RNA)
where:
Base-Base interactions energy: -469.635
where: short stacking energy: -196.130
Base-Backbone interact. energy: -1.436
local terms energy: -177.961111
where:
bonds (distance) C4'-P energy: -32.808
bonds (distance) P-C4' energy: -32.597
flat angles C4'-P-C4' energy: -34.309
flat angles P-C4'-P energy: -25.552
tors. eta vs tors. theta energy: -52.696
Dist. restrs. and SS energy: 0.496 (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: 4
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -613.370260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.370260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.084544 (E_RNA)
where:
Base-Base interactions energy: -443.812
where: short stacking energy: -174.312
Base-Backbone interact. energy: -0.201
local terms energy: -170.071998
where:
bonds (distance) C4'-P energy: -28.637
bonds (distance) P-C4' energy: -24.564
flat angles C4'-P-C4' energy: -38.369
flat angles P-C4'-P energy: -25.194
tors. eta vs tors. theta energy: -53.308
Dist. restrs. and SS energy: 0.714 (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: 10
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -529.560326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.560326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.924202 (E_RNA)
where:
Base-Base interactions energy: -381.065
where: short stacking energy: -162.565
Base-Backbone interact. energy: -0.564
local terms energy: -153.294987
where:
bonds (distance) C4'-P energy: -26.985
bonds (distance) P-C4' energy: -32.764
flat angles C4'-P-C4' energy: -37.646
flat angles P-C4'-P energy: -25.820
tors. eta vs tors. theta energy: -30.080
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: 10, replica: 9
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -528.519971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.519971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.081326 (E_RNA)
where:
Base-Base interactions energy: -377.108
where: short stacking energy: -144.158
Base-Backbone interact. energy: -0.116
local terms energy: -154.856551
where:
bonds (distance) C4'-P energy: -32.522
bonds (distance) P-C4' energy: -35.370
flat angles C4'-P-C4' energy: -33.952
flat angles P-C4'-P energy: -15.971
tors. eta vs tors. theta energy: -37.041
Dist. restrs. and SS energy: 3.561 (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: 7
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -707.532770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.532770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.702621 (E_RNA)
where:
Base-Base interactions energy: -502.318
where: short stacking energy: -216.278
Base-Backbone interact. energy: -0.401
local terms energy: -204.983540
where:
bonds (distance) C4'-P energy: -33.253
bonds (distance) P-C4' energy: -40.413
flat angles C4'-P-C4' energy: -41.784
flat angles P-C4'-P energy: -30.045
tors. eta vs tors. theta energy: -59.489
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -699.616193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.616193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.756797 (E_RNA)
where:
Base-Base interactions energy: -498.452
where: short stacking energy: -207.835
Base-Backbone interact. energy: -0.482
local terms energy: -200.822353
where:
bonds (distance) C4'-P energy: -40.083
bonds (distance) P-C4' energy: -35.498
flat angles C4'-P-C4' energy: -45.533
flat angles P-C4'-P energy: -24.873
tors. eta vs tors. theta energy: -54.835
Dist. restrs. and SS energy: 0.141 (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: 8
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -685.037350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.037350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.446427 (E_RNA)
where:
Base-Base interactions energy: -480.894
where: short stacking energy: -193.392
Base-Backbone interact. energy: -1.118
local terms energy: -204.435002
where:
bonds (distance) C4'-P energy: -41.907
bonds (distance) P-C4' energy: -38.209
flat angles C4'-P-C4' energy: -42.126
flat angles P-C4'-P energy: -30.467
tors. eta vs tors. theta energy: -51.726
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -684.524295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.524295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.450570 (E_RNA)
where:
Base-Base interactions energy: -490.531
where: short stacking energy: -200.310
Base-Backbone interact. energy: -1.232
local terms energy: -193.687368
where:
bonds (distance) C4'-P energy: -36.303
bonds (distance) P-C4' energy: -35.870
flat angles C4'-P-C4' energy: -42.773
flat angles P-C4'-P energy: -27.675
tors. eta vs tors. theta energy: -51.068
Dist. restrs. and SS energy: 0.926 (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: 2
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -668.717747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.717747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.352363 (E_RNA)
where:
Base-Base interactions energy: -478.653
where: short stacking energy: -196.652
Base-Backbone interact. energy: -0.574
local terms energy: -190.125352
where:
bonds (distance) C4'-P energy: -36.805
bonds (distance) P-C4' energy: -28.615
flat angles C4'-P-C4' energy: -44.194
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -57.790
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -661.799731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.799731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.410467 (E_RNA)
where:
Base-Base interactions energy: -470.510
where: short stacking energy: -195.888
Base-Backbone interact. energy: -0.211
local terms energy: -191.689513
where:
bonds (distance) C4'-P energy: -37.349
bonds (distance) P-C4' energy: -38.825
flat angles C4'-P-C4' energy: -34.039
flat angles P-C4'-P energy: -29.776
tors. eta vs tors. theta energy: -51.700
Dist. restrs. and SS energy: 0.611 (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: 5
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -606.984096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.984096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.095430 (E_RNA)
where:
Base-Base interactions energy: -444.810
where: short stacking energy: -190.028
Base-Backbone interact. energy: -0.305
local terms energy: -164.979689
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -35.985
flat angles C4'-P-C4' energy: -34.942
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -47.620
Dist. restrs. and SS energy: 3.111 (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: 10
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -561.588945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.588945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.703582 (E_RNA)
where:
Base-Base interactions energy: -407.996
where: short stacking energy: -158.286
Base-Backbone interact. energy: -0.311
local terms energy: -158.397313
where:
bonds (distance) C4'-P energy: -29.576
bonds (distance) P-C4' energy: -31.207
flat angles C4'-P-C4' energy: -34.865
flat angles P-C4'-P energy: -27.187
tors. eta vs tors. theta energy: -35.563
Dist. restrs. and SS energy: 5.115 (S_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: 17
Temperature: 1.300000
Total energy: -616.314342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.314342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.865258 (E_RNA)
where:
Base-Base interactions energy: -449.020
where: short stacking energy: -183.217
Base-Backbone interact. energy: -0.174
local terms energy: -167.670738
where:
bonds (distance) C4'-P energy: -25.988
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -40.290
flat angles P-C4'-P energy: -25.539
tors. eta vs tors. theta energy: -49.726
Dist. restrs. and SS energy: 0.551 (S_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: 17
Temperature: 1.350000
Total energy: -559.829527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.829527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.055603 (E_RNA)
where:
Base-Base interactions energy: -399.467
where: short stacking energy: -155.907
Base-Backbone interact. energy: -0.750
local terms energy: -160.838566
where:
bonds (distance) C4'-P energy: -26.711
bonds (distance) P-C4' energy: -25.537
flat angles C4'-P-C4' energy: -35.329
flat angles P-C4'-P energy: -26.079
tors. eta vs tors. theta energy: -47.182
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -716.509560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.509560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.207584 (E_RNA)
where:
Base-Base interactions energy: -511.557
where: short stacking energy: -215.778
Base-Backbone interact. energy: -0.745
local terms energy: -204.905362
where:
bonds (distance) C4'-P energy: -38.879
bonds (distance) P-C4' energy: -36.456
flat angles C4'-P-C4' energy: -42.989
flat angles P-C4'-P energy: -31.801
tors. eta vs tors. theta energy: -54.781
Dist. restrs. and SS energy: 0.698 (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: 7
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -696.095441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.095441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.398446 (E_RNA)
where:
Base-Base interactions energy: -496.850
where: short stacking energy: -208.131
Base-Backbone interact. energy: -0.148
local terms energy: -199.400025
where:
bonds (distance) C4'-P energy: -37.195
bonds (distance) P-C4' energy: -37.237
flat angles C4'-P-C4' energy: -42.436
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -60.227
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -685.959504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.959504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.257136 (E_RNA)
where:
Base-Base interactions energy: -491.644
where: short stacking energy: -198.111
Base-Backbone interact. energy: -1.258
local terms energy: -193.354345
where:
bonds (distance) C4'-P energy: -40.813
bonds (distance) P-C4' energy: -28.876
flat angles C4'-P-C4' energy: -38.556
flat angles P-C4'-P energy: -32.543
tors. eta vs tors. theta energy: -52.566
Dist. restrs. and SS energy: 0.298 (S_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: 18
Temperature: 1.050000
Total energy: -678.254802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.254802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.494488 (E_RNA)
where:
Base-Base interactions energy: -485.924
where: short stacking energy: -200.686
Base-Backbone interact. energy: -1.158
local terms energy: -192.412372
where:
bonds (distance) C4'-P energy: -31.904
bonds (distance) P-C4' energy: -37.608
flat angles C4'-P-C4' energy: -43.140
flat angles P-C4'-P energy: -27.116
tors. eta vs tors. theta energy: -52.644
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -659.955522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.955522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.430457 (E_RNA)
where:
Base-Base interactions energy: -480.822
where: short stacking energy: -200.083
Base-Backbone interact. energy: -0.653
local terms energy: -178.955715
where:
bonds (distance) C4'-P energy: -30.641
bonds (distance) P-C4' energy: -35.408
flat angles C4'-P-C4' energy: -41.357
flat angles P-C4'-P energy: -21.503
tors. eta vs tors. theta energy: -50.047
Dist. restrs. and SS energy: 0.475 (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: 2
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -633.266098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.266098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.699144 (E_RNA)
where:
Base-Base interactions energy: -457.559
where: short stacking energy: -178.484
Base-Backbone interact. energy: 1.949
local terms energy: -178.089189
where:
bonds (distance) C4'-P energy: -31.225
bonds (distance) P-C4' energy: -32.959
flat angles C4'-P-C4' energy: -41.793
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -51.083
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -599.830938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.830938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.624531 (E_RNA)
where:
Base-Base interactions energy: -435.767
where: short stacking energy: -180.887
Base-Backbone interact. energy: 0.892
local terms energy: -166.750072
where:
bonds (distance) C4'-P energy: -25.864
bonds (distance) P-C4' energy: -32.879
flat angles C4'-P-C4' energy: -40.664
flat angles P-C4'-P energy: -23.439
tors. eta vs tors. theta energy: -43.905
Dist. restrs. and SS energy: 1.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -610.229204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.229204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.666735 (E_RNA)
where:
Base-Base interactions energy: -433.539
where: short stacking energy: -180.200
Base-Backbone interact. energy: -1.015
local terms energy: -176.112911
where:
bonds (distance) C4'-P energy: -26.916
bonds (distance) P-C4' energy: -32.313
flat angles C4'-P-C4' energy: -40.026
flat angles P-C4'-P energy: -24.676
tors. eta vs tors. theta energy: -52.182
Dist. restrs. and SS energy: 0.438 (S_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: 18
Temperature: 1.300000
Total energy: -620.319002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.319002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.805786 (E_RNA)
where:
Base-Base interactions energy: -446.147
where: short stacking energy: -179.243
Base-Backbone interact. energy: -0.406
local terms energy: -174.252171
where:
bonds (distance) C4'-P energy: -31.255
bonds (distance) P-C4' energy: -26.369
flat angles C4'-P-C4' energy: -41.718
flat angles P-C4'-P energy: -26.561
tors. eta vs tors. theta energy: -48.349
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -592.658942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.658942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.783249 (E_RNA)
where:
Base-Base interactions energy: -438.491
where: short stacking energy: -178.370
Base-Backbone interact. energy: -1.411
local terms energy: -153.881286
where:
bonds (distance) C4'-P energy: -23.557
bonds (distance) P-C4' energy: -33.103
flat angles C4'-P-C4' energy: -37.619
flat angles P-C4'-P energy: -15.453
tors. eta vs tors. theta energy: -44.150
Dist. restrs. and SS energy: 1.124 (S_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: 19
Temperature: 0.900000
Total energy: -706.535656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.535656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.825357 (E_RNA)
where:
Base-Base interactions energy: -504.220
where: short stacking energy: -215.623
Base-Backbone interact. energy: -1.187
local terms energy: -201.418546
where:
bonds (distance) C4'-P energy: -31.587
bonds (distance) P-C4' energy: -37.003
flat angles C4'-P-C4' energy: -43.359
flat angles P-C4'-P energy: -32.049
tors. eta vs tors. theta energy: -57.420
Dist. restrs. and SS energy: 0.290 (S_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: 19
Temperature: 0.950000
Total energy: -693.401771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.401771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.708111 (E_RNA)
where:
Base-Base interactions energy: -508.744
where: short stacking energy: -206.903
Base-Backbone interact. energy: -0.776
local terms energy: -184.188294
where:
bonds (distance) C4'-P energy: -26.457
bonds (distance) P-C4' energy: -39.229
flat angles C4'-P-C4' energy: -41.149
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -54.924
Dist. restrs. and SS energy: 0.306 (S_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: 19
Temperature: 1.000000
Total energy: -692.256595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.256595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.557472 (E_RNA)
where:
Base-Base interactions energy: -486.453
where: short stacking energy: -205.181
Base-Backbone interact. energy: -0.537
local terms energy: -205.567550
where:
bonds (distance) C4'-P energy: -34.963
bonds (distance) P-C4' energy: -38.241
flat angles C4'-P-C4' energy: -45.110
flat angles P-C4'-P energy: -30.006
tors. eta vs tors. theta energy: -57.247
Dist. restrs. and SS energy: 0.301 (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: 8
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -686.024616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.024616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.542473 (E_RNA)
where:
Base-Base interactions energy: -491.751
where: short stacking energy: -199.779
Base-Backbone interact. energy: -0.200
local terms energy: -195.590654
where:
bonds (distance) C4'-P energy: -31.724
bonds (distance) P-C4' energy: -37.809
flat angles C4'-P-C4' energy: -42.716
flat angles P-C4'-P energy: -33.267
tors. eta vs tors. theta energy: -50.075
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -671.864234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.864234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.099513 (E_RNA)
where:
Base-Base interactions energy: -480.470
where: short stacking energy: -197.012
Base-Backbone interact. energy: -0.675
local terms energy: -190.955023
where:
bonds (distance) C4'-P energy: -27.685
bonds (distance) P-C4' energy: -36.678
flat angles C4'-P-C4' energy: -41.848
flat angles P-C4'-P energy: -28.655
tors. eta vs tors. theta energy: -56.089
Dist. restrs. and SS energy: 0.235 (S_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: 19
Temperature: 1.150000
Total energy: -647.683575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.683575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.601728 (E_RNA)
where:
Base-Base interactions energy: -456.205
where: short stacking energy: -190.044
Base-Backbone interact. energy: 4.918
local terms energy: -197.314647
where:
bonds (distance) C4'-P energy: -36.147
bonds (distance) P-C4' energy: -35.653
flat angles C4'-P-C4' energy: -44.636
flat angles P-C4'-P energy: -29.692
tors. eta vs tors. theta energy: -51.186
Dist. restrs. and SS energy: 0.918 (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: 10
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -561.776514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.776514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.575881 (E_RNA)
where:
Base-Base interactions energy: -386.630
where: short stacking energy: -155.375
Base-Backbone interact. energy: -0.156
local terms energy: -177.789562
where:
bonds (distance) C4'-P energy: -31.448
bonds (distance) P-C4' energy: -38.951
flat angles C4'-P-C4' energy: -37.969
flat angles P-C4'-P energy: -28.119
tors. eta vs tors. theta energy: -41.303
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: 8, replica: 5
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -631.739402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.739402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.909570 (E_RNA)
where:
Base-Base interactions energy: -445.114
where: short stacking energy: -185.410
Base-Backbone interact. energy: -1.465
local terms energy: -185.331147
where:
bonds (distance) C4'-P energy: -31.531
bonds (distance) P-C4' energy: -32.592
flat angles C4'-P-C4' energy: -40.146
flat angles P-C4'-P energy: -28.437
tors. eta vs tors. theta energy: -52.627
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -609.122561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.122561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.616330 (E_RNA)
where:
Base-Base interactions energy: -438.068
where: short stacking energy: -180.335
Base-Backbone interact. energy: -0.057
local terms energy: -171.491243
where:
bonds (distance) C4'-P energy: -40.474
bonds (distance) P-C4' energy: -24.896
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -27.654
tors. eta vs tors. theta energy: -44.904
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -598.768337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.768337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.047244 (E_RNA)
where:
Base-Base interactions energy: -450.278
where: short stacking energy: -179.943
Base-Backbone interact. energy: 1.567
local terms energy: -151.336401
where:
bonds (distance) C4'-P energy: -25.627
bonds (distance) P-C4' energy: -26.809
flat angles C4'-P-C4' energy: -25.425
flat angles P-C4'-P energy: -24.033
tors. eta vs tors. theta energy: -49.442
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: 1, replica: 3
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -717.276055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.276055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.517033 (E_RNA)
where:
Base-Base interactions energy: -507.051
where: short stacking energy: -202.984
Base-Backbone interact. energy: -0.145
local terms energy: -210.321527
where:
bonds (distance) C4'-P energy: -36.921
bonds (distance) P-C4' energy: -41.266
flat angles C4'-P-C4' energy: -46.062
flat angles P-C4'-P energy: -30.408
tors. eta vs tors. theta energy: -55.664
Dist. restrs. and SS energy: 0.241 (S_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: 20
Temperature: 0.950000
Total energy: -698.483436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.483436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.649477 (E_RNA)
where:
Base-Base interactions energy: -500.633
where: short stacking energy: -205.265
Base-Backbone interact. energy: -0.103
local terms energy: -197.913261
where:
bonds (distance) C4'-P energy: -35.301
bonds (distance) P-C4' energy: -38.456
flat angles C4'-P-C4' energy: -39.229
flat angles P-C4'-P energy: -30.944
tors. eta vs tors. theta energy: -53.983
Dist. restrs. and SS energy: 0.166 (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: 8
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -705.538286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.538286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.626843 (E_RNA)
where:
Base-Base interactions energy: -495.295
where: short stacking energy: -201.942
Base-Backbone interact. energy: -2.701
local terms energy: -208.630736
where:
bonds (distance) C4'-P energy: -43.070
bonds (distance) P-C4' energy: -38.464
flat angles C4'-P-C4' energy: -44.667
flat angles P-C4'-P energy: -27.949
tors. eta vs tors. theta energy: -54.480
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -677.112545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.112545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.583518 (E_RNA)
where:
Base-Base interactions energy: -479.414
where: short stacking energy: -193.054
Base-Backbone interact. energy: -0.413
local terms energy: -197.756656
where:
bonds (distance) C4'-P energy: -36.266
bonds (distance) P-C4' energy: -33.391
flat angles C4'-P-C4' energy: -43.984
flat angles P-C4'-P energy: -28.689
tors. eta vs tors. theta energy: -55.427
Dist. restrs. and SS energy: 0.471 (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: 2
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -656.156060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.156060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.657299 (E_RNA)
where:
Base-Base interactions energy: -466.703
where: short stacking energy: -185.019
Base-Backbone interact. energy: -0.238
local terms energy: -189.716052
where:
bonds (distance) C4'-P energy: -36.731
bonds (distance) P-C4' energy: -31.454
flat angles C4'-P-C4' energy: -43.688
flat angles P-C4'-P energy: -27.105
tors. eta vs tors. theta energy: -50.738
Dist. restrs. and SS energy: 0.501 (S_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: 20
Temperature: 1.150000
Total energy: -659.181204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.181204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.809773 (E_RNA)
where:
Base-Base interactions energy: -468.009
where: short stacking energy: -192.892
Base-Backbone interact. energy: -0.700
local terms energy: -191.101465
where:
bonds (distance) C4'-P energy: -35.397
bonds (distance) P-C4' energy: -38.527
flat angles C4'-P-C4' energy: -40.049
flat angles P-C4'-P energy: -25.546
tors. eta vs tors. theta energy: -51.582
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -667.860563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.860563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.042940 (E_RNA)
where:
Base-Base interactions energy: -479.776
where: short stacking energy: -191.563
Base-Backbone interact. energy: 1.063
local terms energy: -189.329701
where:
bonds (distance) C4'-P energy: -38.386
bonds (distance) P-C4' energy: -34.046
flat angles C4'-P-C4' energy: -39.388
flat angles P-C4'-P energy: -25.814
tors. eta vs tors. theta energy: -51.696
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -554.335180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.335180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.808281 (E_RNA)
where:
Base-Base interactions energy: -395.839
where: short stacking energy: -165.697
Base-Backbone interact. energy: 2.404
local terms energy: -163.373251
where:
bonds (distance) C4'-P energy: -34.365
bonds (distance) P-C4' energy: -34.994
flat angles C4'-P-C4' energy: -40.453
flat angles P-C4'-P energy: -17.935
tors. eta vs tors. theta energy: -35.625
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: 9, replica: 9
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -615.733430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.733430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.329551 (E_RNA)
where:
Base-Base interactions energy: -446.456
where: short stacking energy: -179.252
Base-Backbone interact. energy: -0.611
local terms energy: -169.262668
where:
bonds (distance) C4'-P energy: -21.658
bonds (distance) P-C4' energy: -28.128
flat angles C4'-P-C4' energy: -40.774
flat angles P-C4'-P energy: -31.902
tors. eta vs tors. theta energy: -46.801
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -607.128180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.128180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.651031 (E_RNA)
where:
Base-Base interactions energy: -439.767
where: short stacking energy: -173.727
Base-Backbone interact. energy: -0.998
local terms energy: -166.886303
where:
bonds (distance) C4'-P energy: -38.758
bonds (distance) P-C4' energy: -16.943
flat angles C4'-P-C4' energy: -39.063
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -48.865
Dist. restrs. and SS energy: 0.523 (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: 3
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -718.317938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.317938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.571147 (E_RNA)
where:
Base-Base interactions energy: -521.734
where: short stacking energy: -213.762
Base-Backbone interact. energy: -0.216
local terms energy: -196.620974
where:
bonds (distance) C4'-P energy: -36.567
bonds (distance) P-C4' energy: -39.888
flat angles C4'-P-C4' energy: -40.568
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -55.304
Dist. restrs. and SS energy: 0.253 (S_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: -709.807674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.807674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.323649 (E_RNA)
where:
Base-Base interactions energy: -502.135
where: short stacking energy: -211.284
Base-Backbone interact. energy: -0.953
local terms energy: -208.235765
where:
bonds (distance) C4'-P energy: -40.087
bonds (distance) P-C4' energy: -32.164
flat angles C4'-P-C4' energy: -44.635
flat angles P-C4'-P energy: -31.571
tors. eta vs tors. theta energy: -59.779
Dist. restrs. and SS energy: 1.516 (S_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: 21
Temperature: 1.000000
Total energy: -691.497682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.497682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.145518 (E_RNA)
where:
Base-Base interactions energy: -494.713
where: short stacking energy: -205.563
Base-Backbone interact. energy: -0.883
local terms energy: -196.549048
where:
bonds (distance) C4'-P energy: -39.416
bonds (distance) P-C4' energy: -32.547
flat angles C4'-P-C4' energy: -37.136
flat angles P-C4'-P energy: -28.136
tors. eta vs tors. theta energy: -59.314
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -674.527328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.527328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.852446 (E_RNA)
where:
Base-Base interactions energy: -490.800
where: short stacking energy: -203.721
Base-Backbone interact. energy: -0.098
local terms energy: -183.955065
where:
bonds (distance) C4'-P energy: -32.420
bonds (distance) P-C4' energy: -23.587
flat angles C4'-P-C4' energy: -41.298
flat angles P-C4'-P energy: -30.466
tors. eta vs tors. theta energy: -56.185
Dist. restrs. and SS energy: 0.325 (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: 2
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -641.117758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.117758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.535549 (E_RNA)
where:
Base-Base interactions energy: -461.557
where: short stacking energy: -194.548
Base-Backbone interact. energy: 0.234
local terms energy: -180.211782
where:
bonds (distance) C4'-P energy: -26.115
bonds (distance) P-C4' energy: -39.292
flat angles C4'-P-C4' energy: -35.296
flat angles P-C4'-P energy: -29.986
tors. eta vs tors. theta energy: -49.523
Dist. restrs. and SS energy: 0.418 (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: 5
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -651.010922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.010922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.065719 (E_RNA)
where:
Base-Base interactions energy: -468.470
where: short stacking energy: -189.174
Base-Backbone interact. energy: -0.180
local terms energy: -183.415849
where:
bonds (distance) C4'-P energy: -31.829
bonds (distance) P-C4' energy: -34.277
flat angles C4'-P-C4' energy: -36.590
flat angles P-C4'-P energy: -27.347
tors. eta vs tors. theta energy: -53.374
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: 7, replica: 1
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -634.452183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.452183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.748433 (E_RNA)
where:
Base-Base interactions energy: -461.446
where: short stacking energy: -184.750
Base-Backbone interact. energy: -0.098
local terms energy: -173.204657
where:
bonds (distance) C4'-P energy: -32.592
bonds (distance) P-C4' energy: -31.601
flat angles C4'-P-C4' energy: -42.408
flat angles P-C4'-P energy: -19.645
tors. eta vs tors. theta energy: -46.959
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -604.054311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.054311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.124490 (E_RNA)
where:
Base-Base interactions energy: -432.430
where: short stacking energy: -182.432
Base-Backbone interact. energy: -0.162
local terms energy: -172.532492
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -33.141
flat angles C4'-P-C4' energy: -39.930
flat angles P-C4'-P energy: -27.759
tors. eta vs tors. theta energy: -45.977
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: 9, replica: 10
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -530.842317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.842317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.194966 (E_RNA)
where:
Base-Base interactions energy: -379.955
where: short stacking energy: -147.357
Base-Backbone interact. energy: 0.855
local terms energy: -156.095255
where:
bonds (distance) C4'-P energy: -34.292
bonds (distance) P-C4' energy: -37.527
flat angles C4'-P-C4' energy: -37.437
flat angles P-C4'-P energy: -21.451
tors. eta vs tors. theta energy: -25.388
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: 10, replica: 4
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -601.026922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.026922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.481837 (E_RNA)
where:
Base-Base interactions energy: -434.365
where: short stacking energy: -177.055
Base-Backbone interact. energy: -0.437
local terms energy: -166.680152
where:
bonds (distance) C4'-P energy: -26.941
bonds (distance) P-C4' energy: -30.493
flat angles C4'-P-C4' energy: -40.903
flat angles P-C4'-P energy: -19.132
tors. eta vs tors. theta energy: -49.211
Dist. restrs. and SS energy: 0.455 (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: 3
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -720.380194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.380194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.614506 (E_RNA)
where:
Base-Base interactions energy: -505.633
where: short stacking energy: -209.205
Base-Backbone interact. energy: -0.273
local terms energy: -214.707967
where:
bonds (distance) C4'-P energy: -39.919
bonds (distance) P-C4' energy: -37.063
flat angles C4'-P-C4' energy: -45.810
flat angles P-C4'-P energy: -31.680
tors. eta vs tors. theta energy: -60.236
Dist. restrs. and SS energy: 0.234 (S_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: -726.962912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.962912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.247214 (E_RNA)
where:
Base-Base interactions energy: -521.101
where: short stacking energy: -206.053
Base-Backbone interact. energy: -1.295
local terms energy: -204.850866
where:
bonds (distance) C4'-P energy: -30.488
bonds (distance) P-C4' energy: -43.692
flat angles C4'-P-C4' energy: -40.559
flat angles P-C4'-P energy: -31.850
tors. eta vs tors. theta energy: -58.261
Dist. restrs. and SS energy: 0.284 (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: 6
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -703.764086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.764086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.064817 (E_RNA)
where:
Base-Base interactions energy: -511.269
where: short stacking energy: -211.746
Base-Backbone interact. energy: -1.073
local terms energy: -191.722487
where:
bonds (distance) C4'-P energy: -34.973
bonds (distance) P-C4' energy: -32.100
flat angles C4'-P-C4' energy: -41.927
flat angles P-C4'-P energy: -31.302
tors. eta vs tors. theta energy: -51.420
Dist. restrs. and SS energy: 0.301 (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: 7
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -673.299094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.299094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.648214 (E_RNA)
where:
Base-Base interactions energy: -478.437
where: short stacking energy: -204.179
Base-Backbone interact. energy: 0.768
local terms energy: -195.979235
where:
bonds (distance) C4'-P energy: -27.199
bonds (distance) P-C4' energy: -40.734
flat angles C4'-P-C4' energy: -40.510
flat angles P-C4'-P energy: -31.368
tors. eta vs tors. theta energy: -56.168
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -659.223818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.223818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.880887 (E_RNA)
where:
Base-Base interactions energy: -472.902
where: short stacking energy: -188.421
Base-Backbone interact. energy: -0.046
local terms energy: -186.932699
where:
bonds (distance) C4'-P energy: -35.283
bonds (distance) P-C4' energy: -35.479
flat angles C4'-P-C4' energy: -37.262
flat angles P-C4'-P energy: -27.805
tors. eta vs tors. theta energy: -51.104
Dist. restrs. and SS energy: 0.657 (S_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: 22
Temperature: 1.150000
Total energy: -656.105837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.105837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.680931 (E_RNA)
where:
Base-Base interactions energy: -476.560
where: short stacking energy: -194.428
Base-Backbone interact. energy: -1.062
local terms energy: -179.059560
where:
bonds (distance) C4'-P energy: -33.224
bonds (distance) P-C4' energy: -36.240
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -24.262
tors. eta vs tors. theta energy: -52.750
Dist. restrs. and SS energy: 0.575 (S_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: 22
Temperature: 1.200000
Total energy: -637.563191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.563191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.968569 (E_RNA)
where:
Base-Base interactions energy: -460.497
where: short stacking energy: -191.464
Base-Backbone interact. energy: -1.204
local terms energy: -176.267103
where:
bonds (distance) C4'-P energy: -36.752
bonds (distance) P-C4' energy: -35.096
flat angles C4'-P-C4' energy: -35.067
flat angles P-C4'-P energy: -19.537
tors. eta vs tors. theta energy: -49.815
Dist. restrs. and SS energy: 0.405 (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: 1
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -626.245162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.245162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.398653 (E_RNA)
where:
Base-Base interactions energy: -444.964
where: short stacking energy: -183.882
Base-Backbone interact. energy: 4.045
local terms energy: -186.479530
where:
bonds (distance) C4'-P energy: -31.038
bonds (distance) P-C4' energy: -43.146
flat angles C4'-P-C4' energy: -38.848
flat angles P-C4'-P energy: -20.163
tors. eta vs tors. theta energy: -53.285
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: 9, replica: 4
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -632.360628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.360628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.625958 (E_RNA)
where:
Base-Base interactions energy: -452.257
where: short stacking energy: -184.162
Base-Backbone interact. energy: -1.401
local terms energy: -178.968252
where:
bonds (distance) C4'-P energy: -35.948
bonds (distance) P-C4' energy: -26.491
flat angles C4'-P-C4' energy: -41.386
flat angles P-C4'-P energy: -25.757
tors. eta vs tors. theta energy: -49.386
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -537.748421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.748421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.033576 (E_RNA)
where:
Base-Base interactions energy: -385.259
where: short stacking energy: -146.285
Base-Backbone interact. energy: -0.872
local terms energy: -152.903190
where:
bonds (distance) C4'-P energy: -28.634
bonds (distance) P-C4' energy: -23.456
flat angles C4'-P-C4' energy: -35.115
flat angles P-C4'-P energy: -30.621
tors. eta vs tors. theta energy: -35.077
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: 1, replica: 3
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -720.419607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.419607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.883674 (E_RNA)
where:
Base-Base interactions energy: -512.533
where: short stacking energy: -213.288
Base-Backbone interact. energy: -0.352
local terms energy: -207.997987
where:
bonds (distance) C4'-P energy: -39.106
bonds (distance) P-C4' energy: -42.220
flat angles C4'-P-C4' energy: -39.884
flat angles P-C4'-P energy: -31.994
tors. eta vs tors. theta energy: -54.794
Dist. restrs. and SS energy: 0.464 (S_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: 23
Temperature: 0.950000
Total energy: -710.511583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.511583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.809877 (E_RNA)
where:
Base-Base interactions energy: -508.709
where: short stacking energy: -212.783
Base-Backbone interact. energy: -0.036
local terms energy: -202.065260
where:
bonds (distance) C4'-P energy: -38.858
bonds (distance) P-C4' energy: -34.485
flat angles C4'-P-C4' energy: -45.332
flat angles P-C4'-P energy: -31.469
tors. eta vs tors. theta energy: -51.921
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -709.020804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.020804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.457463 (E_RNA)
where:
Base-Base interactions energy: -520.884
where: short stacking energy: -215.721
Base-Backbone interact. energy: 0.577
local terms energy: -189.150692
where:
bonds (distance) C4'-P energy: -32.521
bonds (distance) P-C4' energy: -37.139
flat angles C4'-P-C4' energy: -37.764
flat angles P-C4'-P energy: -26.406
tors. eta vs tors. theta energy: -55.321
Dist. restrs. and SS energy: 0.437 (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: 5
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -691.552393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.552393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.881097 (E_RNA)
where:
Base-Base interactions energy: -485.927
where: short stacking energy: -201.202
Base-Backbone interact. energy: -0.599
local terms energy: -205.355189
where:
bonds (distance) C4'-P energy: -35.296
bonds (distance) P-C4' energy: -41.352
flat angles C4'-P-C4' energy: -40.384
flat angles P-C4'-P energy: -29.233
tors. eta vs tors. theta energy: -59.091
Dist. restrs. and SS energy: 0.329 (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: 7
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -688.642178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.642178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.942501 (E_RNA)
where:
Base-Base interactions energy: -490.040
where: short stacking energy: -217.742
Base-Backbone interact. energy: -1.309
local terms energy: -197.592880
where:
bonds (distance) C4'-P energy: -29.087
bonds (distance) P-C4' energy: -38.581
flat angles C4'-P-C4' energy: -39.838
flat angles P-C4'-P energy: -32.671
tors. eta vs tors. theta energy: -57.416
Dist. restrs. and SS energy: 0.300 (S_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: 23
Temperature: 1.150000
Total energy: -654.679169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.679169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.210406 (E_RNA)
where:
Base-Base interactions energy: -461.593
where: short stacking energy: -179.685
Base-Backbone interact. energy: -0.010
local terms energy: -193.607667
where:
bonds (distance) C4'-P energy: -41.054
bonds (distance) P-C4' energy: -32.964
flat angles C4'-P-C4' energy: -41.119
flat angles P-C4'-P energy: -30.572
tors. eta vs tors. theta energy: -47.899
Dist. restrs. and SS energy: 0.531 (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: 9
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -641.495608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.495608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.642606 (E_RNA)
where:
Base-Base interactions energy: -468.519
where: short stacking energy: -183.102
Base-Backbone interact. energy: -1.300
local terms energy: -171.823420
where:
bonds (distance) C4'-P energy: -32.619
bonds (distance) P-C4' energy: -29.949
flat angles C4'-P-C4' energy: -33.827
flat angles P-C4'-P energy: -22.007
tors. eta vs tors. theta energy: -53.422
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -631.013837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.013837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.304642 (E_RNA)
where:
Base-Base interactions energy: -450.318
where: short stacking energy: -183.689
Base-Backbone interact. energy: -0.942
local terms energy: -180.045116
where:
bonds (distance) C4'-P energy: -29.089
bonds (distance) P-C4' energy: -35.571
flat angles C4'-P-C4' energy: -39.694
flat angles P-C4'-P energy: -25.665
tors. eta vs tors. theta energy: -50.026
Dist. restrs. and SS energy: 0.291 (S_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: 23
Temperature: 1.300000
Total energy: -626.562274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.562274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.425744 (E_RNA)
where:
Base-Base interactions energy: -462.828
where: short stacking energy: -181.252
Base-Backbone interact. energy: -0.889
local terms energy: -163.708505
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -28.942
flat angles C4'-P-C4' energy: -37.227
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -45.395
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -524.829940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.829940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.457406 (E_RNA)
where:
Base-Base interactions energy: -382.364
where: short stacking energy: -138.167
Base-Backbone interact. energy: -1.219
local terms energy: -144.875088
where:
bonds (distance) C4'-P energy: -30.422
bonds (distance) P-C4' energy: -31.171
flat angles C4'-P-C4' energy: -25.524
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -36.737
Dist. restrs. and SS energy: 3.627 (S_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: 24
Temperature: 0.900000
Total energy: -719.232789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.232789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.449362 (E_RNA)
where:
Base-Base interactions energy: -512.772
where: short stacking energy: -219.110
Base-Backbone interact. energy: -0.204
local terms energy: -206.473688
where:
bonds (distance) C4'-P energy: -36.656
bonds (distance) P-C4' energy: -39.951
flat angles C4'-P-C4' energy: -42.968
flat angles P-C4'-P energy: -30.552
tors. eta vs tors. theta energy: -56.346
Dist. restrs. and SS energy: 0.217 (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: 3
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -709.215550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.215550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.536540 (E_RNA)
where:
Base-Base interactions energy: -499.214
where: short stacking energy: -204.388
Base-Backbone interact. energy: -0.322
local terms energy: -210.000609
where:
bonds (distance) C4'-P energy: -39.124
bonds (distance) P-C4' energy: -39.572
flat angles C4'-P-C4' energy: -46.218
flat angles P-C4'-P energy: -31.495
tors. eta vs tors. theta energy: -53.591
Dist. restrs. and SS energy: 0.321 (S_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: -707.002393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.002393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.622163 (E_RNA)
where:
Base-Base interactions energy: -500.425
where: short stacking energy: -197.537
Base-Backbone interact. energy: -0.538
local terms energy: -206.659716
where:
bonds (distance) C4'-P energy: -36.574
bonds (distance) P-C4' energy: -40.614
flat angles C4'-P-C4' energy: -44.108
flat angles P-C4'-P energy: -31.922
tors. eta vs tors. theta energy: -53.442
Dist. restrs. and SS energy: 0.620 (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: 5
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -666.066200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.066200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.285713 (E_RNA)
where:
Base-Base interactions energy: -473.256
where: short stacking energy: -211.939
Base-Backbone interact. energy: -0.041
local terms energy: -193.988944
where:
bonds (distance) C4'-P energy: -39.357
bonds (distance) P-C4' energy: -40.666
flat angles C4'-P-C4' energy: -26.774
flat angles P-C4'-P energy: -26.929
tors. eta vs tors. theta energy: -60.262
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -661.832891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.832891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.218526 (E_RNA)
where:
Base-Base interactions energy: -470.337
where: short stacking energy: -188.190
Base-Backbone interact. energy: 3.751
local terms energy: -195.632414
where:
bonds (distance) C4'-P energy: -37.775
bonds (distance) P-C4' energy: -34.720
flat angles C4'-P-C4' energy: -40.968
flat angles P-C4'-P energy: -31.618
tors. eta vs tors. theta energy: -50.552
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -645.330896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.330896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.433630 (E_RNA)
where:
Base-Base interactions energy: -461.216
where: short stacking energy: -181.356
Base-Backbone interact. energy: -0.033
local terms energy: -184.185179
where:
bonds (distance) C4'-P energy: -33.812
bonds (distance) P-C4' energy: -34.874
flat angles C4'-P-C4' energy: -36.401
flat angles P-C4'-P energy: -25.381
tors. eta vs tors. theta energy: -53.716
Dist. restrs. and SS energy: 0.103 (S_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: 24
Temperature: 1.200000
Total energy: -646.970858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.970858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.228415 (E_RNA)
where:
Base-Base interactions energy: -467.743
where: short stacking energy: -193.638
Base-Backbone interact. energy: -0.519
local terms energy: -178.966384
where:
bonds (distance) C4'-P energy: -31.248
bonds (distance) P-C4' energy: -27.650
flat angles C4'-P-C4' energy: -41.417
flat angles P-C4'-P energy: -24.842
tors. eta vs tors. theta energy: -53.810
Dist. restrs. and SS energy: 0.258 (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: 9
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -628.497084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.497084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.899606 (E_RNA)
where:
Base-Base interactions energy: -453.206
where: short stacking energy: -182.427
Base-Backbone interact. energy: -0.332
local terms energy: -175.361374
where:
bonds (distance) C4'-P energy: -30.938
bonds (distance) P-C4' energy: -29.783
flat angles C4'-P-C4' energy: -36.138
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -53.497
Dist. restrs. and SS energy: 0.403 (S_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: -610.300364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.300364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.967141 (E_RNA)
where:
Base-Base interactions energy: -445.540
where: short stacking energy: -179.067
Base-Backbone interact. energy: -0.171
local terms energy: -165.255736
where:
bonds (distance) C4'-P energy: -32.578
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -36.652
flat angles P-C4'-P energy: -20.305
tors. eta vs tors. theta energy: -48.046
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -531.556295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.556295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.189555 (E_RNA)
where:
Base-Base interactions energy: -366.580
where: short stacking energy: -149.015
Base-Backbone interact. energy: -0.371
local terms energy: -168.238220
where:
bonds (distance) C4'-P energy: -29.922
bonds (distance) P-C4' energy: -36.155
flat angles C4'-P-C4' energy: -30.997
flat angles P-C4'-P energy: -30.143
tors. eta vs tors. theta energy: -41.022
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: 1, replica: 6
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -702.467355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.467355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.680076 (E_RNA)
where:
Base-Base interactions energy: -505.421
where: short stacking energy: -209.829
Base-Backbone interact. energy: -0.583
local terms energy: -196.675891
where:
bonds (distance) C4'-P energy: -35.807
bonds (distance) P-C4' energy: -30.535
flat angles C4'-P-C4' energy: -41.636
flat angles P-C4'-P energy: -30.096
tors. eta vs tors. theta energy: -58.601
Dist. restrs. and SS energy: 0.213 (S_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: 25
Temperature: 0.950000
Total energy: -717.240528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.240528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.874738 (E_RNA)
where:
Base-Base interactions energy: -511.058
where: short stacking energy: -205.240
Base-Backbone interact. energy: -1.463
local terms energy: -205.353717
where:
bonds (distance) C4'-P energy: -34.261
bonds (distance) P-C4' energy: -41.683
flat angles C4'-P-C4' energy: -41.802
flat angles P-C4'-P energy: -32.111
tors. eta vs tors. theta energy: -55.497
Dist. restrs. and SS energy: 0.634 (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: 3
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -694.747094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.747094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.093158 (E_RNA)
where:
Base-Base interactions energy: -491.417
where: short stacking energy: -198.868
Base-Backbone interact. energy: -0.310
local terms energy: -203.366624
where:
bonds (distance) C4'-P energy: -39.650
bonds (distance) P-C4' energy: -40.680
flat angles C4'-P-C4' energy: -43.331
flat angles P-C4'-P energy: -26.891
tors. eta vs tors. theta energy: -52.815
Dist. restrs. and SS energy: 0.346 (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: 25
Temperature: 1.050000
Total energy: -664.428261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.428261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.851888 (E_RNA)
where:
Base-Base interactions energy: -485.911
where: short stacking energy: -202.107
Base-Backbone interact. energy: -0.742
local terms energy: -178.198467
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -32.247
flat angles C4'-P-C4' energy: -37.591
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -54.419
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -677.882547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.882547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.372624 (E_RNA)
where:
Base-Base interactions energy: -501.796
where: short stacking energy: -201.773
Base-Backbone interact. energy: -0.057
local terms energy: -176.519081
where:
bonds (distance) C4'-P energy: -31.185
bonds (distance) P-C4' energy: -24.338
flat angles C4'-P-C4' energy: -42.522
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -56.975
Dist. restrs. and SS energy: 0.490 (S_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: 25
Temperature: 1.150000
Total energy: -632.484756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.484756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.219192 (E_RNA)
where:
Base-Base interactions energy: -450.504
where: short stacking energy: -177.286
Base-Backbone interact. energy: -0.265
local terms energy: -182.450392
where:
bonds (distance) C4'-P energy: -36.938
bonds (distance) P-C4' energy: -34.127
flat angles C4'-P-C4' energy: -40.157
flat angles P-C4'-P energy: -28.221
tors. eta vs tors. theta energy: -43.008
Dist. restrs. and SS energy: 0.734 (S_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: 25
Temperature: 1.200000
Total energy: -637.167877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.167877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.565978 (E_RNA)
where:
Base-Base interactions energy: -454.770
where: short stacking energy: -183.808
Base-Backbone interact. energy: -0.947
local terms energy: -181.849062
where:
bonds (distance) C4'-P energy: -34.739
bonds (distance) P-C4' energy: -28.193
flat angles C4'-P-C4' energy: -37.416
flat angles P-C4'-P energy: -30.087
tors. eta vs tors. theta energy: -51.414
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -606.675546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.675546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.285474 (E_RNA)
where:
Base-Base interactions energy: -445.921
where: short stacking energy: -174.906
Base-Backbone interact. energy: -0.093
local terms energy: -161.272022
where:
bonds (distance) C4'-P energy: -31.461
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -36.491
flat angles P-C4'-P energy: -20.719
tors. eta vs tors. theta energy: -45.007
Dist. restrs. and SS energy: 0.610 (S_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: -638.083727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.083727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.504673 (E_RNA)
where:
Base-Base interactions energy: -455.935
where: short stacking energy: -185.708
Base-Backbone interact. energy: -1.230
local terms energy: -181.339604
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -36.924
flat angles C4'-P-C4' energy: -39.374
flat angles P-C4'-P energy: -25.090
tors. eta vs tors. theta energy: -50.397
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -522.215647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.215647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.129139 (E_RNA)
where:
Base-Base interactions energy: -376.390
where: short stacking energy: -137.227
Base-Backbone interact. energy: 0.096
local terms energy: -149.835591
where:
bonds (distance) C4'-P energy: -35.112
bonds (distance) P-C4' energy: -31.462
flat angles C4'-P-C4' energy: -32.639
flat angles P-C4'-P energy: -15.311
tors. eta vs tors. theta energy: -35.312
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: 1, replica: 6
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -716.216055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.216055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.420468 (E_RNA)
where:
Base-Base interactions energy: -514.670
where: short stacking energy: -216.229
Base-Backbone interact. energy: 2.233
local terms energy: -203.984138
where:
bonds (distance) C4'-P energy: -39.973
bonds (distance) P-C4' energy: -38.090
flat angles C4'-P-C4' energy: -45.201
flat angles P-C4'-P energy: -31.300
tors. eta vs tors. theta energy: -49.419
Dist. restrs. and SS energy: 0.204 (S_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: 26
Temperature: 0.950000
Total energy: -698.275757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.275757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.525357 (E_RNA)
where:
Base-Base interactions energy: -513.564
where: short stacking energy: -207.824
Base-Backbone interact. energy: -0.132
local terms energy: -184.829096
where:
bonds (distance) C4'-P energy: -29.841
bonds (distance) P-C4' energy: -37.657
flat angles C4'-P-C4' energy: -37.864
flat angles P-C4'-P energy: -29.042
tors. eta vs tors. theta energy: -50.425
Dist. restrs. and SS energy: 0.250 (S_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: 26
Temperature: 1.000000
Total energy: -689.288146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.288146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.744547 (E_RNA)
where:
Base-Base interactions energy: -486.644
where: short stacking energy: -199.006
Base-Backbone interact. energy: -0.430
local terms energy: -202.670413
where:
bonds (distance) C4'-P energy: -30.504
bonds (distance) P-C4' energy: -42.820
flat angles C4'-P-C4' energy: -42.615
flat angles P-C4'-P energy: -33.330
tors. eta vs tors. theta energy: -53.401
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -661.561928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.561928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.923189 (E_RNA)
where:
Base-Base interactions energy: -480.382
where: short stacking energy: -200.997
Base-Backbone interact. energy: -0.817
local terms energy: -180.725004
where:
bonds (distance) C4'-P energy: -37.824
bonds (distance) P-C4' energy: -36.576
flat angles C4'-P-C4' energy: -38.568
flat angles P-C4'-P energy: -16.735
tors. eta vs tors. theta energy: -51.022
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -661.926280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.926280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.204155 (E_RNA)
where:
Base-Base interactions energy: -475.542
where: short stacking energy: -181.783
Base-Backbone interact. energy: -0.602
local terms energy: -186.060233
where:
bonds (distance) C4'-P energy: -31.191
bonds (distance) P-C4' energy: -38.120
flat angles C4'-P-C4' energy: -38.346
flat angles P-C4'-P energy: -24.217
tors. eta vs tors. theta energy: -54.187
Dist. restrs. and SS energy: 0.278 (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: 26
Temperature: 1.150000
Total energy: -653.675326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.675326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.003839 (E_RNA)
where:
Base-Base interactions energy: -478.974
where: short stacking energy: -193.580
Base-Backbone interact. energy: -1.128
local terms energy: -173.902273
where:
bonds (distance) C4'-P energy: -31.555
bonds (distance) P-C4' energy: -35.823
flat angles C4'-P-C4' energy: -28.330
flat angles P-C4'-P energy: -24.986
tors. eta vs tors. theta energy: -53.208
Dist. restrs. and SS energy: 0.329 (S_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: 26
Temperature: 1.200000
Total energy: -646.346507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.346507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.915949 (E_RNA)
where:
Base-Base interactions energy: -467.693
where: short stacking energy: -178.141
Base-Backbone interact. energy: -1.204
local terms energy: -178.018222
where:
bonds (distance) C4'-P energy: -24.929
bonds (distance) P-C4' energy: -30.547
flat angles C4'-P-C4' energy: -45.300
flat angles P-C4'-P energy: -26.562
tors. eta vs tors. theta energy: -50.680
Dist. restrs. and SS energy: 0.569 (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: 7
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -622.863277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.863277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.887147 (E_RNA)
where:
Base-Base interactions energy: -447.416
where: short stacking energy: -191.363
Base-Backbone interact. energy: -0.503
local terms energy: -175.968248
where:
bonds (distance) C4'-P energy: -30.834
bonds (distance) P-C4' energy: -32.750
flat angles C4'-P-C4' energy: -40.713
flat angles P-C4'-P energy: -17.050
tors. eta vs tors. theta energy: -54.620
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -522.469499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.469499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.744956 (E_RNA)
where:
Base-Base interactions energy: -372.565
where: short stacking energy: -161.018
Base-Backbone interact. energy: 0.951
local terms energy: -156.130367
where:
bonds (distance) C4'-P energy: -37.367
bonds (distance) P-C4' energy: -31.428
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -21.914
tors. eta vs tors. theta energy: -35.513
Dist. restrs. and SS energy: 5.275 (S_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: 26
Temperature: 1.350000
Total energy: -598.933677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.933677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.359897 (E_RNA)
where:
Base-Base interactions energy: -445.217
where: short stacking energy: -175.308
Base-Backbone interact. energy: -0.339
local terms energy: -153.803714
where:
bonds (distance) C4'-P energy: -19.028
bonds (distance) P-C4' energy: -26.018
flat angles C4'-P-C4' energy: -41.033
flat angles P-C4'-P energy: -25.483
tors. eta vs tors. theta energy: -42.242
Dist. restrs. and SS energy: 0.426 (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: 6
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -715.335628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.335628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.401020 (E_RNA)
where:
Base-Base interactions energy: -507.198
where: short stacking energy: -208.625
Base-Backbone interact. energy: -0.070
local terms energy: -208.132372
where:
bonds (distance) C4'-P energy: -37.313
bonds (distance) P-C4' energy: -42.534
flat angles C4'-P-C4' energy: -39.240
flat angles P-C4'-P energy: -31.817
tors. eta vs tors. theta energy: -57.228
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -710.316587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.316587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.463070 (E_RNA)
where:
Base-Base interactions energy: -508.124
where: short stacking energy: -212.788
Base-Backbone interact. energy: -0.001
local terms energy: -202.337954
where:
bonds (distance) C4'-P energy: -35.200
bonds (distance) P-C4' energy: -36.896
flat angles C4'-P-C4' energy: -45.541
flat angles P-C4'-P energy: -30.513
tors. eta vs tors. theta energy: -54.188
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -701.905001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.905001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.414251 (E_RNA)
where:
Base-Base interactions energy: -512.629
where: short stacking energy: -209.494
Base-Backbone interact. energy: 0.655
local terms energy: -190.440468
where:
bonds (distance) C4'-P energy: -37.423
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -41.860
flat angles P-C4'-P energy: -26.633
tors. eta vs tors. theta energy: -53.758
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: 4, replica: 2
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -674.003727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.003727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.331972 (E_RNA)
where:
Base-Base interactions energy: -475.884
where: short stacking energy: -204.906
Base-Backbone interact. energy: -0.144
local terms energy: -198.303881
where:
bonds (distance) C4'-P energy: -29.522
bonds (distance) P-C4' energy: -40.193
flat angles C4'-P-C4' energy: -43.600
flat angles P-C4'-P energy: -29.186
tors. eta vs tors. theta energy: -55.804
Dist. restrs. and SS energy: 0.328 (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: 1
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -660.808140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.808140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.251096 (E_RNA)
where:
Base-Base interactions energy: -471.933
where: short stacking energy: -194.489
Base-Backbone interact. energy: -0.636
local terms energy: -188.682743
where:
bonds (distance) C4'-P energy: -31.576
bonds (distance) P-C4' energy: -31.883
flat angles C4'-P-C4' energy: -40.210
flat angles P-C4'-P energy: -30.486
tors. eta vs tors. theta energy: -54.528
Dist. restrs. and SS energy: 0.443 (S_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: 27
Temperature: 1.150000
Total energy: -649.059964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.059964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.260954 (E_RNA)
where:
Base-Base interactions energy: -472.432
where: short stacking energy: -188.989
Base-Backbone interact. energy: -0.205
local terms energy: -176.624100
where:
bonds (distance) C4'-P energy: -30.348
bonds (distance) P-C4' energy: -35.335
flat angles C4'-P-C4' energy: -41.261
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -48.122
Dist. restrs. and SS energy: 0.201 (S_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: 27
Temperature: 1.200000
Total energy: -638.532842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.532842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.709845 (E_RNA)
where:
Base-Base interactions energy: -467.438
where: short stacking energy: -195.274
Base-Backbone interact. energy: -2.207
local terms energy: -170.065104
where:
bonds (distance) C4'-P energy: -38.181
bonds (distance) P-C4' energy: -30.138
flat angles C4'-P-C4' energy: -32.491
flat angles P-C4'-P energy: -18.936
tors. eta vs tors. theta energy: -50.319
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -616.074955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.074955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.415186 (E_RNA)
where:
Base-Base interactions energy: -454.850
where: short stacking energy: -185.459
Base-Backbone interact. energy: 0.053
local terms energy: -161.618040
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -28.468
flat angles C4'-P-C4' energy: -34.561
flat angles P-C4'-P energy: -19.390
tors. eta vs tors. theta energy: -54.769
Dist. restrs. and SS energy: 0.340 (S_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: 27
Temperature: 1.300000
Total energy: -519.896410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.896410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.642869 (E_RNA)
where:
Base-Base interactions energy: -373.283
where: short stacking energy: -159.439
Base-Backbone interact. energy: -0.829
local terms energy: -152.531301
where:
bonds (distance) C4'-P energy: -31.263
bonds (distance) P-C4' energy: -31.000
flat angles C4'-P-C4' energy: -35.169
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -31.096
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: 10, replica: 4
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -582.894796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.894796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.389544 (E_RNA)
where:
Base-Base interactions energy: -426.787
where: short stacking energy: -178.084
Base-Backbone interact. energy: -0.419
local terms energy: -156.183393
where:
bonds (distance) C4'-P energy: -27.203
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -36.934
flat angles P-C4'-P energy: -25.193
tors. eta vs tors. theta energy: -45.291
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -704.087087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.087087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.173738 (E_RNA)
where:
Base-Base interactions energy: -492.003
where: short stacking energy: -204.367
Base-Backbone interact. energy: 0.197
local terms energy: -212.367442
where:
bonds (distance) C4'-P energy: -42.514
bonds (distance) P-C4' energy: -40.245
flat angles C4'-P-C4' energy: -38.068
flat angles P-C4'-P energy: -31.283
tors. eta vs tors. theta energy: -60.257
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -718.340389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.340389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.077157 (E_RNA)
where:
Base-Base interactions energy: -506.727
where: short stacking energy: -206.698
Base-Backbone interact. energy: -2.459
local terms energy: -209.890877
where:
bonds (distance) C4'-P energy: -41.272
bonds (distance) P-C4' energy: -39.210
flat angles C4'-P-C4' energy: -41.417
flat angles P-C4'-P energy: -31.108
tors. eta vs tors. theta energy: -56.884
Dist. restrs. and SS energy: 0.737 (S_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: 28
Temperature: 1.000000
Total energy: -674.716297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.716297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.930695 (E_RNA)
where:
Base-Base interactions energy: -472.250
where: short stacking energy: -192.607
Base-Backbone interact. energy: -0.383
local terms energy: -202.297864
where:
bonds (distance) C4'-P energy: -27.766
bonds (distance) P-C4' energy: -43.571
flat angles C4'-P-C4' energy: -42.798
flat angles P-C4'-P energy: -33.695
tors. eta vs tors. theta energy: -54.468
Dist. restrs. and SS energy: 0.214 (S_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: 28
Temperature: 1.050000
Total energy: -684.775410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.775410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.149426 (E_RNA)
where:
Base-Base interactions energy: -496.165
where: short stacking energy: -201.805
Base-Backbone interact. energy: -0.235
local terms energy: -188.750317
where:
bonds (distance) C4'-P energy: -35.840
bonds (distance) P-C4' energy: -38.092
flat angles C4'-P-C4' energy: -39.773
flat angles P-C4'-P energy: -21.712
tors. eta vs tors. theta energy: -53.333
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -670.479640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.479640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.234549 (E_RNA)
where:
Base-Base interactions energy: -480.809
where: short stacking energy: -200.220
Base-Backbone interact. energy: -0.378
local terms energy: -190.047942
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -35.711
flat angles C4'-P-C4' energy: -42.047
flat angles P-C4'-P energy: -29.421
tors. eta vs tors. theta energy: -56.305
Dist. restrs. and SS energy: 0.755 (S_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: 28
Temperature: 1.150000
Total energy: -672.398201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.398201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.857452 (E_RNA)
where:
Base-Base interactions energy: -481.762
where: short stacking energy: -196.595
Base-Backbone interact. energy: -0.165
local terms energy: -190.930005
where:
bonds (distance) C4'-P energy: -37.181
bonds (distance) P-C4' energy: -30.966
flat angles C4'-P-C4' energy: -42.352
flat angles P-C4'-P energy: -31.885
tors. eta vs tors. theta energy: -48.545
Dist. restrs. and SS energy: 0.459 (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: 7
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -645.248059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.248059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.587879 (E_RNA)
where:
Base-Base interactions energy: -465.079
where: short stacking energy: -193.015
Base-Backbone interact. energy: 1.789
local terms energy: -182.298285
where:
bonds (distance) C4'-P energy: -28.825
bonds (distance) P-C4' energy: -33.999
flat angles C4'-P-C4' energy: -41.369
flat angles P-C4'-P energy: -22.455
tors. eta vs tors. theta energy: -55.650
Dist. restrs. and SS energy: 0.340 (S_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: 28
Temperature: 1.250000
Total energy: -630.105132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.105132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.764685 (E_RNA)
where:
Base-Base interactions energy: -458.447
where: short stacking energy: -186.260
Base-Backbone interact. energy: -1.552
local terms energy: -170.766168
where:
bonds (distance) C4'-P energy: -31.961
bonds (distance) P-C4' energy: -33.969
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -22.989
tors. eta vs tors. theta energy: -49.796
Dist. restrs. and SS energy: 0.660 (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: 10
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -569.972427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.972427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.328277 (E_RNA)
where:
Base-Base interactions energy: -416.012
where: short stacking energy: -167.754
Base-Backbone interact. energy: -0.190
local terms energy: -155.126033
where:
bonds (distance) C4'-P energy: -36.276
bonds (distance) P-C4' energy: -24.253
flat angles C4'-P-C4' energy: -32.059
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -41.822
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: 10, replica: 4
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -584.341114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.341114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.682584 (E_RNA)
where:
Base-Base interactions energy: -407.943
where: short stacking energy: -165.250
Base-Backbone interact. energy: -0.572
local terms energy: -179.168271
where:
bonds (distance) C4'-P energy: -31.984
bonds (distance) P-C4' energy: -26.439
flat angles C4'-P-C4' energy: -38.419
flat angles P-C4'-P energy: -33.448
tors. eta vs tors. theta energy: -48.879
Dist. restrs. and SS energy: 3.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -709.472597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.472597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.947176 (E_RNA)
where:
Base-Base interactions energy: -498.979
where: short stacking energy: -207.460
Base-Backbone interact. energy: -0.340
local terms energy: -210.627704
where:
bonds (distance) C4'-P energy: -39.735
bonds (distance) P-C4' energy: -38.490
flat angles C4'-P-C4' energy: -46.737
flat angles P-C4'-P energy: -32.095
tors. eta vs tors. theta energy: -53.570
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -711.926043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.926043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.397258 (E_RNA)
where:
Base-Base interactions energy: -512.230
where: short stacking energy: -214.003
Base-Backbone interact. energy: -0.141
local terms energy: -200.026114
where:
bonds (distance) C4'-P energy: -41.923
bonds (distance) P-C4' energy: -32.822
flat angles C4'-P-C4' energy: -35.312
flat angles P-C4'-P energy: -29.708
tors. eta vs tors. theta energy: -60.262
Dist. restrs. and SS energy: 0.471 (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: 8
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -707.227058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.227058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.187809 (E_RNA)
where:
Base-Base interactions energy: -500.554
where: short stacking energy: -213.093
Base-Backbone interact. energy: -1.544
local terms energy: -206.089726
where:
bonds (distance) C4'-P energy: -38.938
bonds (distance) P-C4' energy: -34.222
flat angles C4'-P-C4' energy: -46.976
flat angles P-C4'-P energy: -31.293
tors. eta vs tors. theta energy: -54.660
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -705.040622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.040622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.160982 (E_RNA)
where:
Base-Base interactions energy: -503.231
where: short stacking energy: -201.747
Base-Backbone interact. energy: -0.220
local terms energy: -201.710602
where:
bonds (distance) C4'-P energy: -38.408
bonds (distance) P-C4' energy: -34.509
flat angles C4'-P-C4' energy: -40.767
flat angles P-C4'-P energy: -36.243
tors. eta vs tors. theta energy: -51.784
Dist. restrs. and SS energy: 0.120 (S_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: 29
Temperature: 1.100000
Total energy: -672.235443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.235443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.939986 (E_RNA)
where:
Base-Base interactions energy: -466.093
where: short stacking energy: -199.211
Base-Backbone interact. energy: -0.341
local terms energy: -206.505323
where:
bonds (distance) C4'-P energy: -34.428
bonds (distance) P-C4' energy: -41.420
flat angles C4'-P-C4' energy: -41.134
flat angles P-C4'-P energy: -28.032
tors. eta vs tors. theta energy: -61.491
Dist. restrs. and SS energy: 0.705 (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: 9
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -662.994781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.994781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.668174 (E_RNA)
where:
Base-Base interactions energy: -471.463
where: short stacking energy: -192.878
Base-Backbone interact. energy: 0.346
local terms energy: -192.551405
where:
bonds (distance) C4'-P energy: -35.174
bonds (distance) P-C4' energy: -38.372
flat angles C4'-P-C4' energy: -37.761
flat angles P-C4'-P energy: -25.101
tors. eta vs tors. theta energy: -56.143
Dist. restrs. and SS energy: 0.673 (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: 7
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -662.815097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.815097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.245390 (E_RNA)
where:
Base-Base interactions energy: -469.146
where: short stacking energy: -200.198
Base-Backbone interact. energy: -0.229
local terms energy: -193.870274
where:
bonds (distance) C4'-P energy: -37.124
bonds (distance) P-C4' energy: -29.264
flat angles C4'-P-C4' energy: -41.353
flat angles P-C4'-P energy: -29.941
tors. eta vs tors. theta energy: -56.188
Dist. restrs. and SS energy: 0.430 (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: 10
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -604.633332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.633332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.742539 (E_RNA)
where:
Base-Base interactions energy: -435.691
where: short stacking energy: -182.690
Base-Backbone interact. energy: -1.162
local terms energy: -168.889468
where:
bonds (distance) C4'-P energy: -34.425
bonds (distance) P-C4' energy: -33.728
flat angles C4'-P-C4' energy: -32.626
flat angles P-C4'-P energy: -22.024
tors. eta vs tors. theta energy: -46.086
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -617.011451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.011451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.240361 (E_RNA)
where:
Base-Base interactions energy: -439.023
where: short stacking energy: -180.630
Base-Backbone interact. energy: -0.586
local terms energy: -177.631146
where:
bonds (distance) C4'-P energy: -37.834
bonds (distance) P-C4' energy: -28.152
flat angles C4'-P-C4' energy: -38.461
flat angles P-C4'-P energy: -20.805
tors. eta vs tors. theta energy: -52.380
Dist. restrs. and SS energy: 0.229 (S_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: -612.236710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.236710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.675547 (E_RNA)
where:
Base-Base interactions energy: -448.845
where: short stacking energy: -178.634
Base-Backbone interact. energy: 1.219
local terms energy: -165.050233
where:
bonds (distance) C4'-P energy: -31.821
bonds (distance) P-C4' energy: -25.996
flat angles C4'-P-C4' energy: -40.396
flat angles P-C4'-P energy: -20.031
tors. eta vs tors. theta energy: -46.805
Dist. restrs. and SS energy: 0.439 (S_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: 30
Temperature: 0.900000
Total energy: -710.983613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.983613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.342907 (E_RNA)
where:
Base-Base interactions energy: -503.736
where: short stacking energy: -207.415
Base-Backbone interact. energy: -0.832
local terms energy: -206.774415
where:
bonds (distance) C4'-P energy: -36.507
bonds (distance) P-C4' energy: -42.347
flat angles C4'-P-C4' energy: -44.417
flat angles P-C4'-P energy: -32.065
tors. eta vs tors. theta energy: -51.438
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -720.805074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.805074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.989169 (E_RNA)
where:
Base-Base interactions energy: -513.154
where: short stacking energy: -218.190
Base-Backbone interact. energy: -0.038
local terms energy: -207.797446
where:
bonds (distance) C4'-P energy: -37.737
bonds (distance) P-C4' energy: -40.306
flat angles C4'-P-C4' energy: -43.158
flat angles P-C4'-P energy: -27.217
tors. eta vs tors. theta energy: -59.379
Dist. restrs. and SS energy: 0.184 (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: 3
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -706.272983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.272983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.515707 (E_RNA)
where:
Base-Base interactions energy: -504.451
where: short stacking energy: -201.068
Base-Backbone interact. energy: -1.465
local terms energy: -200.598857
where:
bonds (distance) C4'-P energy: -31.085
bonds (distance) P-C4' energy: -37.173
flat angles C4'-P-C4' energy: -47.557
flat angles P-C4'-P energy: -30.883
tors. eta vs tors. theta energy: -53.901
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -697.302547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.302547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.631562 (E_RNA)
where:
Base-Base interactions energy: -501.918
where: short stacking energy: -205.453
Base-Backbone interact. energy: -0.983
local terms energy: -194.730900
where:
bonds (distance) C4'-P energy: -31.460
bonds (distance) P-C4' energy: -38.621
flat angles C4'-P-C4' energy: -40.060
flat angles P-C4'-P energy: -27.431
tors. eta vs tors. theta energy: -57.159
Dist. restrs. and SS energy: 0.329 (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: 1
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -669.764707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.764707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.243199 (E_RNA)
where:
Base-Base interactions energy: -476.365
where: short stacking energy: -194.811
Base-Backbone interact. energy: -0.412
local terms energy: -193.465640
where:
bonds (distance) C4'-P energy: -38.152
bonds (distance) P-C4' energy: -34.118
flat angles C4'-P-C4' energy: -40.361
flat angles P-C4'-P energy: -27.680
tors. eta vs tors. theta energy: -53.155
Dist. restrs. and SS energy: 0.478 (S_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: -649.926320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.926320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.848224 (E_RNA)
where:
Base-Base interactions energy: -464.448
where: short stacking energy: -183.508
Base-Backbone interact. energy: -0.395
local terms energy: -186.004604
where:
bonds (distance) C4'-P energy: -28.933
bonds (distance) P-C4' energy: -39.145
flat angles C4'-P-C4' energy: -44.349
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -50.397
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: 7, replica: 10
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -625.426261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.426261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.386444 (E_RNA)
where:
Base-Base interactions energy: -442.686
where: short stacking energy: -182.168
Base-Backbone interact. energy: -0.823
local terms energy: -182.877131
where:
bonds (distance) C4'-P energy: -34.938
bonds (distance) P-C4' energy: -31.962
flat angles C4'-P-C4' energy: -44.067
flat angles P-C4'-P energy: -21.445
tors. eta vs tors. theta energy: -50.464
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -629.544098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.544098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.008270 (E_RNA)
where:
Base-Base interactions energy: -455.394
where: short stacking energy: -187.287
Base-Backbone interact. energy: -0.792
local terms energy: -173.822549
where:
bonds (distance) C4'-P energy: -30.715
bonds (distance) P-C4' energy: -36.682
flat angles C4'-P-C4' energy: -40.322
flat angles P-C4'-P energy: -17.749
tors. eta vs tors. theta energy: -48.355
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -617.247205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.247205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.060078 (E_RNA)
where:
Base-Base interactions energy: -443.713
where: short stacking energy: -184.638
Base-Backbone interact. energy: -0.048
local terms energy: -174.298625
where:
bonds (distance) C4'-P energy: -32.131
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -39.976
flat angles P-C4'-P energy: -25.063
tors. eta vs tors. theta energy: -50.082
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -605.507223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.507223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.307551 (E_RNA)
where:
Base-Base interactions energy: -424.930
where: short stacking energy: -169.588
Base-Backbone interact. energy: -0.820
local terms energy: -180.557625
where:
bonds (distance) C4'-P energy: -28.120
bonds (distance) P-C4' energy: -36.292
flat angles C4'-P-C4' energy: -39.290
flat angles P-C4'-P energy: -26.292
tors. eta vs tors. theta energy: -50.562
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: 1, replica: 6
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -715.336900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.336900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.639795 (E_RNA)
where:
Base-Base interactions energy: -507.493
where: short stacking energy: -206.761
Base-Backbone interact. energy: -0.670
local terms energy: -207.476341
where:
bonds (distance) C4'-P energy: -41.696
bonds (distance) P-C4' energy: -38.202
flat angles C4'-P-C4' energy: -44.472
flat angles P-C4'-P energy: -27.892
tors. eta vs tors. theta energy: -55.215
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -693.923079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.923079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.275829 (E_RNA)
where:
Base-Base interactions energy: -482.380
where: short stacking energy: -199.711
Base-Backbone interact. energy: -0.628
local terms energy: -211.268570
where:
bonds (distance) C4'-P energy: -36.085
bonds (distance) P-C4' energy: -40.935
flat angles C4'-P-C4' energy: -44.710
flat angles P-C4'-P energy: -28.810
tors. eta vs tors. theta energy: -60.728
Dist. restrs. and SS energy: 0.353 (S_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: 31
Temperature: 1.000000
Total energy: -675.370149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.370149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.582853 (E_RNA)
where:
Base-Base interactions energy: -479.131
where: short stacking energy: -201.300
Base-Backbone interact. energy: -0.176
local terms energy: -196.275636
where:
bonds (distance) C4'-P energy: -41.838
bonds (distance) P-C4' energy: -34.875
flat angles C4'-P-C4' energy: -42.852
flat angles P-C4'-P energy: -25.474
tors. eta vs tors. theta energy: -51.236
Dist. restrs. and SS energy: 0.213 (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: 31
Temperature: 1.050000
Total energy: -696.133285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.133285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.404726 (E_RNA)
where:
Base-Base interactions energy: -500.908
where: short stacking energy: -206.001
Base-Backbone interact. energy: -0.935
local terms energy: -194.561283
where:
bonds (distance) C4'-P energy: -38.219
bonds (distance) P-C4' energy: -39.694
flat angles C4'-P-C4' energy: -37.097
flat angles P-C4'-P energy: -26.459
tors. eta vs tors. theta energy: -53.092
Dist. restrs. and SS energy: 0.271 (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: 1
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -673.997739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.997739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.311176 (E_RNA)
where:
Base-Base interactions energy: -489.342
where: short stacking energy: -198.435
Base-Backbone interact. energy: -0.361
local terms energy: -184.608237
where:
bonds (distance) C4'-P energy: -33.678
bonds (distance) P-C4' energy: -34.174
flat angles C4'-P-C4' energy: -41.454
flat angles P-C4'-P energy: -24.116
tors. eta vs tors. theta energy: -51.187
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -642.104967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.104967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.278558 (E_RNA)
where:
Base-Base interactions energy: -463.170
where: short stacking energy: -185.056
Base-Backbone interact. energy: -0.804
local terms energy: -178.304115
where:
bonds (distance) C4'-P energy: -31.129
bonds (distance) P-C4' energy: -35.612
flat angles C4'-P-C4' energy: -37.116
flat angles P-C4'-P energy: -24.005
tors. eta vs tors. theta energy: -50.443
Dist. restrs. and SS energy: 0.174 (S_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: 31
Temperature: 1.200000
Total energy: -626.289947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.289947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.759723 (E_RNA)
where:
Base-Base interactions energy: -446.748
where: short stacking energy: -169.616
Base-Backbone interact. energy: -0.750
local terms energy: -179.261058
where:
bonds (distance) C4'-P energy: -30.966
bonds (distance) P-C4' energy: -33.412
flat angles C4'-P-C4' energy: -38.749
flat angles P-C4'-P energy: -31.610
tors. eta vs tors. theta energy: -44.523
Dist. restrs. and SS energy: 0.470 (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: 5
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -622.077719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.077719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.443490 (E_RNA)
where:
Base-Base interactions energy: -449.249
where: short stacking energy: -174.697
Base-Backbone interact. energy: -0.034
local terms energy: -173.160258
where:
bonds (distance) C4'-P energy: -21.678
bonds (distance) P-C4' energy: -32.732
flat angles C4'-P-C4' energy: -43.464
flat angles P-C4'-P energy: -28.893
tors. eta vs tors. theta energy: -46.393
Dist. restrs. and SS energy: 0.366 (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: 7
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -643.377721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.377721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.928102 (E_RNA)
where:
Base-Base interactions energy: -455.441
where: short stacking energy: -188.434
Base-Backbone interact. energy: -0.469
local terms energy: -188.017561
where:
bonds (distance) C4'-P energy: -36.791
bonds (distance) P-C4' energy: -41.526
flat angles C4'-P-C4' energy: -34.707
flat angles P-C4'-P energy: -23.927
tors. eta vs tors. theta energy: -51.067
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -586.205476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.205476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.939767 (E_RNA)
where:
Base-Base interactions energy: -437.006
where: short stacking energy: -174.919
Base-Backbone interact. energy: -0.853
local terms energy: -149.081213
where:
bonds (distance) C4'-P energy: -24.903
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -30.800
flat angles P-C4'-P energy: -21.834
tors. eta vs tors. theta energy: -46.505
Dist. restrs. and SS energy: 0.734 (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: 6
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -706.021593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.021593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.255826 (E_RNA)
where:
Base-Base interactions energy: -497.945
where: short stacking energy: -218.032
Base-Backbone interact. energy: -2.525
local terms energy: -205.786399
where:
bonds (distance) C4'-P energy: -39.652
bonds (distance) P-C4' energy: -36.012
flat angles C4'-P-C4' energy: -43.905
flat angles P-C4'-P energy: -29.955
tors. eta vs tors. theta energy: -56.262
Dist. restrs. and SS energy: 0.234 (S_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: 32
Temperature: 0.950000
Total energy: -704.057878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.057878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.261125 (E_RNA)
where:
Base-Base interactions energy: -500.015
where: short stacking energy: -204.979
Base-Backbone interact. energy: -0.638
local terms energy: -203.608472
where:
bonds (distance) C4'-P energy: -38.567
bonds (distance) P-C4' energy: -40.287
flat angles C4'-P-C4' energy: -39.825
flat angles P-C4'-P energy: -28.196
tors. eta vs tors. theta energy: -56.733
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -714.753805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.753805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.164303 (E_RNA)
where:
Base-Base interactions energy: -518.311
where: short stacking energy: -215.680
Base-Backbone interact. energy: -0.608
local terms energy: -196.245280
where:
bonds (distance) C4'-P energy: -34.526
bonds (distance) P-C4' energy: -31.039
flat angles C4'-P-C4' energy: -44.075
flat angles P-C4'-P energy: -25.500
tors. eta vs tors. theta energy: -61.105
Dist. restrs. and SS energy: 0.410 (S_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: 32
Temperature: 1.050000
Total energy: -688.558639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.558639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.665706 (E_RNA)
where:
Base-Base interactions energy: -498.571
where: short stacking energy: -209.486
Base-Backbone interact. energy: -0.288
local terms energy: -189.806510
where:
bonds (distance) C4'-P energy: -36.649
bonds (distance) P-C4' energy: -29.375
flat angles C4'-P-C4' energy: -39.699
flat angles P-C4'-P energy: -29.734
tors. eta vs tors. theta energy: -54.349
Dist. restrs. and SS energy: 0.107 (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: 32
Temperature: 1.100000
Total energy: -668.357201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.357201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.051279 (E_RNA)
where:
Base-Base interactions energy: -469.967
where: short stacking energy: -202.980
Base-Backbone interact. energy: -0.249
local terms energy: -198.835897
where:
bonds (distance) C4'-P energy: -34.032
bonds (distance) P-C4' energy: -35.616
flat angles C4'-P-C4' energy: -41.859
flat angles P-C4'-P energy: -30.485
tors. eta vs tors. theta energy: -56.844
Dist. restrs. and SS energy: 0.694 (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: 1
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -646.891087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.891087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.945251 (E_RNA)
where:
Base-Base interactions energy: -460.988
where: short stacking energy: -200.489
Base-Backbone interact. energy: -0.614
local terms energy: -186.343720
where:
bonds (distance) C4'-P energy: -31.684
bonds (distance) P-C4' energy: -35.704
flat angles C4'-P-C4' energy: -42.803
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -52.304
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -653.260210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.260210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.968257 (E_RNA)
where:
Base-Base interactions energy: -468.392
where: short stacking energy: -203.917
Base-Backbone interact. energy: -0.359
local terms energy: -185.218184
where:
bonds (distance) C4'-P energy: -30.952
bonds (distance) P-C4' energy: -30.287
flat angles C4'-P-C4' energy: -46.534
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -52.597
Dist. restrs. and SS energy: 0.708 (S_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: 32
Temperature: 1.250000
Total energy: -630.629387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.629387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.615777 (E_RNA)
where:
Base-Base interactions energy: -454.614
where: short stacking energy: -191.110
Base-Backbone interact. energy: -0.393
local terms energy: -176.608296
where:
bonds (distance) C4'-P energy: -26.227
bonds (distance) P-C4' energy: -32.013
flat angles C4'-P-C4' energy: -40.272
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -54.759
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: 9, replica: 4
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -631.142327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.142327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.359976 (E_RNA)
where:
Base-Base interactions energy: -458.506
where: short stacking energy: -191.707
Base-Backbone interact. energy: -0.274
local terms energy: -172.580439
where:
bonds (distance) C4'-P energy: -33.084
bonds (distance) P-C4' energy: -20.254
flat angles C4'-P-C4' energy: -37.119
flat angles P-C4'-P energy: -28.653
tors. eta vs tors. theta energy: -53.471
Dist. restrs. and SS energy: 0.218 (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: 7
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -603.106679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.106679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.630056 (E_RNA)
where:
Base-Base interactions energy: -431.786
where: short stacking energy: -170.046
Base-Backbone interact. energy: -0.020
local terms energy: -171.824262
where:
bonds (distance) C4'-P energy: -30.502
bonds (distance) P-C4' energy: -35.895
flat angles C4'-P-C4' energy: -38.315
flat angles P-C4'-P energy: -22.267
tors. eta vs tors. theta energy: -44.845
Dist. restrs. and SS energy: 0.523 (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: 6
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -709.507517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.507517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.650765 (E_RNA)
where:
Base-Base interactions energy: -496.292
where: short stacking energy: -205.371
Base-Backbone interact. energy: -1.388
local terms energy: -211.970818
where:
bonds (distance) C4'-P energy: -36.855
bonds (distance) P-C4' energy: -40.652
flat angles C4'-P-C4' energy: -45.354
flat angles P-C4'-P energy: -30.614
tors. eta vs tors. theta energy: -58.495
Dist. restrs. and SS energy: 0.143 (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: 8
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -724.016661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.016661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.352254 (E_RNA)
where:
Base-Base interactions energy: -521.548
where: short stacking energy: -216.339
Base-Backbone interact. energy: -0.993
local terms energy: -201.810566
where:
bonds (distance) C4'-P energy: -37.318
bonds (distance) P-C4' energy: -38.749
flat angles C4'-P-C4' energy: -46.013
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -54.633
Dist. restrs. and SS energy: 0.336 (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: 33
Temperature: 1.000000
Total energy: -712.687379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.687379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.241377 (E_RNA)
where:
Base-Base interactions energy: -501.930
where: short stacking energy: -217.004
Base-Backbone interact. energy: -1.232
local terms energy: -210.079635
where:
bonds (distance) C4'-P energy: -39.185
bonds (distance) P-C4' energy: -41.003
flat angles C4'-P-C4' energy: -38.735
flat angles P-C4'-P energy: -29.399
tors. eta vs tors. theta energy: -61.758
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -682.393036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.393036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.686550 (E_RNA)
where:
Base-Base interactions energy: -486.900
where: short stacking energy: -191.486
Base-Backbone interact. energy: -0.307
local terms energy: -195.480022
where:
bonds (distance) C4'-P energy: -33.387
bonds (distance) P-C4' energy: -32.956
flat angles C4'-P-C4' energy: -44.101
flat angles P-C4'-P energy: -31.806
tors. eta vs tors. theta energy: -53.231
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -666.161803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.161803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.412471 (E_RNA)
where:
Base-Base interactions energy: -476.305
where: short stacking energy: -200.151
Base-Backbone interact. energy: -0.153
local terms energy: -189.954148
where:
bonds (distance) C4'-P energy: -34.352
bonds (distance) P-C4' energy: -32.757
flat angles C4'-P-C4' energy: -37.820
flat angles P-C4'-P energy: -25.283
tors. eta vs tors. theta energy: -59.743
Dist. restrs. and SS energy: 0.251 (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: 10
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -643.234060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.234060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.543967 (E_RNA)
where:
Base-Base interactions energy: -452.601
where: short stacking energy: -178.521
Base-Backbone interact. energy: -0.995
local terms energy: -189.947466
where:
bonds (distance) C4'-P energy: -35.508
bonds (distance) P-C4' energy: -33.280
flat angles C4'-P-C4' energy: -44.556
flat angles P-C4'-P energy: -27.480
tors. eta vs tors. theta energy: -49.123
Dist. restrs. and SS energy: 0.310 (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: 33
Temperature: 1.200000
Total energy: -636.183400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.183400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.653971 (E_RNA)
where:
Base-Base interactions energy: -454.112
where: short stacking energy: -181.977
Base-Backbone interact. energy: -1.195
local terms energy: -181.346916
where:
bonds (distance) C4'-P energy: -27.905
bonds (distance) P-C4' energy: -34.696
flat angles C4'-P-C4' energy: -37.530
flat angles P-C4'-P energy: -28.488
tors. eta vs tors. theta energy: -52.728
Dist. restrs. and SS energy: 0.471 (S_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: 33
Temperature: 1.250000
Total energy: -630.030505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.030505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.320494 (E_RNA)
where:
Base-Base interactions energy: -451.333
where: short stacking energy: -178.576
Base-Backbone interact. energy: -0.464
local terms energy: -178.523158
where:
bonds (distance) C4'-P energy: -27.256
bonds (distance) P-C4' energy: -34.310
flat angles C4'-P-C4' energy: -41.602
flat angles P-C4'-P energy: -21.960
tors. eta vs tors. theta energy: -53.395
Dist. restrs. and SS energy: 0.290 (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: 4
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -616.451006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.451006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.032406 (E_RNA)
where:
Base-Base interactions energy: -456.897
where: short stacking energy: -175.014
Base-Backbone interact. energy: -0.518
local terms energy: -159.617395
where:
bonds (distance) C4'-P energy: -27.715
bonds (distance) P-C4' energy: -25.215
flat angles C4'-P-C4' energy: -37.293
flat angles P-C4'-P energy: -23.644
tors. eta vs tors. theta energy: -45.750
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -606.812035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.812035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.108797 (E_RNA)
where:
Base-Base interactions energy: -445.856
where: short stacking energy: -182.755
Base-Backbone interact. energy: 2.058
local terms energy: -165.311494
where:
bonds (distance) C4'-P energy: -25.578
bonds (distance) P-C4' energy: -31.453
flat angles C4'-P-C4' energy: -28.425
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -53.667
Dist. restrs. and SS energy: 2.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -745.627699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.627699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.894716 (E_RNA)
where:
Base-Base interactions energy: -542.019
where: short stacking energy: -219.867
Base-Backbone interact. energy: -0.824
local terms energy: -203.051142
where:
bonds (distance) C4'-P energy: -38.771
bonds (distance) P-C4' energy: -35.629
flat angles C4'-P-C4' energy: -41.320
flat angles P-C4'-P energy: -32.365
tors. eta vs tors. theta energy: -54.966
Dist. restrs. and SS energy: 0.267 (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: 6
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -717.749817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.749817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.003418 (E_RNA)
where:
Base-Base interactions energy: -509.707
where: short stacking energy: -215.401
Base-Backbone interact. energy: 0.840
local terms energy: -209.136747
where:
bonds (distance) C4'-P energy: -34.221
bonds (distance) P-C4' energy: -40.037
flat angles C4'-P-C4' energy: -45.987
flat angles P-C4'-P energy: -33.434
tors. eta vs tors. theta energy: -55.457
Dist. restrs. and SS energy: 0.254 (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: 3
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -687.867621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.867621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.041064 (E_RNA)
where:
Base-Base interactions energy: -500.451
where: short stacking energy: -196.243
Base-Backbone interact. energy: -0.277
local terms energy: -187.313056
where:
bonds (distance) C4'-P energy: -33.324
bonds (distance) P-C4' energy: -36.488
flat angles C4'-P-C4' energy: -40.032
flat angles P-C4'-P energy: -21.008
tors. eta vs tors. theta energy: -56.461
Dist. restrs. and SS energy: 0.173 (S_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: 34
Temperature: 1.050000
Total energy: -658.608212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.608212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.880156 (E_RNA)
where:
Base-Base interactions energy: -462.396
where: short stacking energy: -183.764
Base-Backbone interact. energy: 0.680
local terms energy: -197.164195
where:
bonds (distance) C4'-P energy: -36.259
bonds (distance) P-C4' energy: -35.967
flat angles C4'-P-C4' energy: -45.286
flat angles P-C4'-P energy: -30.207
tors. eta vs tors. theta energy: -49.445
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -659.293945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.293945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.617490 (E_RNA)
where:
Base-Base interactions energy: -468.142
where: short stacking energy: -186.525
Base-Backbone interact. energy: -0.943
local terms energy: -190.532384
where:
bonds (distance) C4'-P energy: -36.702
bonds (distance) P-C4' energy: -33.007
flat angles C4'-P-C4' energy: -37.160
flat angles P-C4'-P energy: -32.485
tors. eta vs tors. theta energy: -51.178
Dist. restrs. and SS energy: 0.324 (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: 10
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -645.340665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.340665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.683564 (E_RNA)
where:
Base-Base interactions energy: -468.240
where: short stacking energy: -196.612
Base-Backbone interact. energy: -0.156
local terms energy: -177.287023
where:
bonds (distance) C4'-P energy: -33.154
bonds (distance) P-C4' energy: -25.981
flat angles C4'-P-C4' energy: -43.407
flat angles P-C4'-P energy: -26.667
tors. eta vs tors. theta energy: -48.078
Dist. restrs. and SS energy: 0.343 (S_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: 34
Temperature: 1.200000
Total energy: -650.975646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.975646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.311020 (E_RNA)
where:
Base-Base interactions energy: -470.550
where: short stacking energy: -199.961
Base-Backbone interact. energy: 3.037
local terms energy: -183.798332
where:
bonds (distance) C4'-P energy: -34.115
bonds (distance) P-C4' energy: -30.870
flat angles C4'-P-C4' energy: -39.424
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -55.478
Dist. restrs. and SS energy: 0.335 (S_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: 34
Temperature: 1.250000
Total energy: -616.476973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.476973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.974914 (E_RNA)
where:
Base-Base interactions energy: -456.772
where: short stacking energy: -185.634
Base-Backbone interact. energy: -0.473
local terms energy: -159.729931
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -24.697
flat angles C4'-P-C4' energy: -39.941
flat angles P-C4'-P energy: -19.006
tors. eta vs tors. theta energy: -49.976
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -620.484797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.484797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.080539 (E_RNA)
where:
Base-Base interactions energy: -441.551
where: short stacking energy: -175.101
Base-Backbone interact. energy: -0.611
local terms energy: -178.918546
where:
bonds (distance) C4'-P energy: -28.841
bonds (distance) P-C4' energy: -38.413
flat angles C4'-P-C4' energy: -39.257
flat angles P-C4'-P energy: -18.883
tors. eta vs tors. theta energy: -53.525
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -593.002638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.002638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.599985 (E_RNA)
where:
Base-Base interactions energy: -432.105
where: short stacking energy: -178.706
Base-Backbone interact. energy: -0.320
local terms energy: -161.174735
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -38.409
flat angles C4'-P-C4' energy: -32.631
flat angles P-C4'-P energy: -17.582
tors. eta vs tors. theta energy: -43.697
Dist. restrs. and SS energy: 0.597 (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: 35
Temperature: 0.900000
Total energy: -730.054568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.054568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.512885 (E_RNA)
where:
Base-Base interactions energy: -525.320
where: short stacking energy: -210.746
Base-Backbone interact. energy: -1.536
local terms energy: -203.656888
where:
bonds (distance) C4'-P energy: -36.205
bonds (distance) P-C4' energy: -38.521
flat angles C4'-P-C4' energy: -44.592
flat angles P-C4'-P energy: -29.959
tors. eta vs tors. theta energy: -54.380
Dist. restrs. and SS energy: 0.458 (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: 3
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -712.318340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.318340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.688644 (E_RNA)
where:
Base-Base interactions energy: -515.269
where: short stacking energy: -219.639
Base-Backbone interact. energy: -0.139
local terms energy: -197.280584
where:
bonds (distance) C4'-P energy: -39.559
bonds (distance) P-C4' energy: -38.029
flat angles C4'-P-C4' energy: -37.213
flat angles P-C4'-P energy: -25.149
tors. eta vs tors. theta energy: -57.330
Dist. restrs. and SS energy: 0.370 (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: 6
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -716.684873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.684873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.862273 (E_RNA)
where:
Base-Base interactions energy: -515.615
where: short stacking energy: -213.183
Base-Backbone interact. energy: -0.234
local terms energy: -201.013359
where:
bonds (distance) C4'-P energy: -36.425
bonds (distance) P-C4' energy: -34.385
flat angles C4'-P-C4' energy: -42.884
flat angles P-C4'-P energy: -27.753
tors. eta vs tors. theta energy: -59.566
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -664.492300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.492300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.949164 (E_RNA)
where:
Base-Base interactions energy: -478.841
where: short stacking energy: -194.935
Base-Backbone interact. energy: -0.074
local terms energy: -186.033592
where:
bonds (distance) C4'-P energy: -33.741
bonds (distance) P-C4' energy: -34.583
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -33.724
tors. eta vs tors. theta energy: -49.176
Dist. restrs. and SS energy: 0.457 (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: 9
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -680.733089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.733089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.029819 (E_RNA)
where:
Base-Base interactions energy: -480.083
where: short stacking energy: -202.869
Base-Backbone interact. energy: -0.712
local terms energy: -200.235249
where:
bonds (distance) C4'-P energy: -37.448
bonds (distance) P-C4' energy: -35.026
flat angles C4'-P-C4' energy: -42.739
flat angles P-C4'-P energy: -29.758
tors. eta vs tors. theta energy: -55.264
Dist. restrs. and SS energy: 0.297 (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: 5
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -669.227700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.227700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.697613 (E_RNA)
where:
Base-Base interactions energy: -485.417
where: short stacking energy: -199.639
Base-Backbone interact. energy: -0.868
local terms energy: -183.411898
where:
bonds (distance) C4'-P energy: -28.684
bonds (distance) P-C4' energy: -32.110
flat angles C4'-P-C4' energy: -38.048
flat angles P-C4'-P energy: -30.639
tors. eta vs tors. theta energy: -53.931
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -639.705538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.705538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.341767 (E_RNA)
where:
Base-Base interactions energy: -449.535
where: short stacking energy: -186.777
Base-Backbone interact. energy: 0.838
local terms energy: -191.645130
where:
bonds (distance) C4'-P energy: -38.617
bonds (distance) P-C4' energy: -33.935
flat angles C4'-P-C4' energy: -44.824
flat angles P-C4'-P energy: -26.126
tors. eta vs tors. theta energy: -48.143
Dist. restrs. and SS energy: 0.636 (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: 7
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -637.569299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.569299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.603114 (E_RNA)
where:
Base-Base interactions energy: -451.172
where: short stacking energy: -183.374
Base-Backbone interact. energy: -0.680
local terms energy: -185.751449
where:
bonds (distance) C4'-P energy: -27.894
bonds (distance) P-C4' energy: -32.389
flat angles C4'-P-C4' energy: -41.235
flat angles P-C4'-P energy: -28.141
tors. eta vs tors. theta energy: -56.092
Dist. restrs. and SS energy: 0.034 (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: 1
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -604.483484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.483484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.009063 (E_RNA)
where:
Base-Base interactions energy: -445.311
where: short stacking energy: -182.817
Base-Backbone interact. energy: -1.174
local terms energy: -158.524371
where:
bonds (distance) C4'-P energy: -24.729
bonds (distance) P-C4' energy: -25.908
flat angles C4'-P-C4' energy: -33.461
flat angles P-C4'-P energy: -24.528
tors. eta vs tors. theta energy: -49.898
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -615.248487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.248487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.265127 (E_RNA)
where:
Base-Base interactions energy: -434.806
where: short stacking energy: -186.535
Base-Backbone interact. energy: 0.340
local terms energy: -181.799659
where:
bonds (distance) C4'-P energy: -31.630
bonds (distance) P-C4' energy: -35.361
flat angles C4'-P-C4' energy: -36.899
flat angles P-C4'-P energy: -24.067
tors. eta vs tors. theta energy: -53.841
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: 1, replica: 3
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -727.509795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.509795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.708961 (E_RNA)
where:
Base-Base interactions energy: -524.223
where: short stacking energy: -223.193
Base-Backbone interact. energy: -0.722
local terms energy: -202.763822
where:
bonds (distance) C4'-P energy: -34.894
bonds (distance) P-C4' energy: -44.165
flat angles C4'-P-C4' energy: -40.789
flat angles P-C4'-P energy: -27.829
tors. eta vs tors. theta energy: -55.087
Dist. restrs. and SS energy: 0.199 (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: 8
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -726.154799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.154799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.445976 (E_RNA)
where:
Base-Base interactions energy: -513.879
where: short stacking energy: -199.247
Base-Backbone interact. energy: -1.732
local terms energy: -210.834769
where:
bonds (distance) C4'-P energy: -41.888
bonds (distance) P-C4' energy: -44.060
flat angles C4'-P-C4' energy: -39.729
flat angles P-C4'-P energy: -31.188
tors. eta vs tors. theta energy: -53.970
Dist. restrs. and SS energy: 0.291 (S_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: 36
Temperature: 1.000000
Total energy: -711.470553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.470553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.616620 (E_RNA)
where:
Base-Base interactions energy: -506.791
where: short stacking energy: -210.711
Base-Backbone interact. energy: -0.708
local terms energy: -204.117318
where:
bonds (distance) C4'-P energy: -34.332
bonds (distance) P-C4' energy: -40.582
flat angles C4'-P-C4' energy: -43.793
flat angles P-C4'-P energy: -25.843
tors. eta vs tors. theta energy: -59.568
Dist. restrs. and SS energy: 0.146 (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: 2
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -662.960948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.960948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.693017 (E_RNA)
where:
Base-Base interactions energy: -468.530
where: short stacking energy: -200.661
Base-Backbone interact. energy: -0.378
local terms energy: -194.785034
where:
bonds (distance) C4'-P energy: -32.185
bonds (distance) P-C4' energy: -37.762
flat angles C4'-P-C4' energy: -41.263
flat angles P-C4'-P energy: -32.071
tors. eta vs tors. theta energy: -51.503
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -686.665609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.665609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.171424 (E_RNA)
where:
Base-Base interactions energy: -491.976
where: short stacking energy: -205.725
Base-Backbone interact. energy: -0.671
local terms energy: -194.525092
where:
bonds (distance) C4'-P energy: -38.034
bonds (distance) P-C4' energy: -29.404
flat angles C4'-P-C4' energy: -39.395
flat angles P-C4'-P energy: -32.683
tors. eta vs tors. theta energy: -55.009
Dist. restrs. and SS energy: 0.506 (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: 5
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -645.112091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.112091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.403989 (E_RNA)
where:
Base-Base interactions energy: -457.091
where: short stacking energy: -189.836
Base-Backbone interact. energy: -0.319
local terms energy: -187.994408
where:
bonds (distance) C4'-P energy: -38.917
bonds (distance) P-C4' energy: -33.284
flat angles C4'-P-C4' energy: -37.443
flat angles P-C4'-P energy: -30.277
tors. eta vs tors. theta energy: -48.073
Dist. restrs. and SS energy: 0.292 (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: 36
Temperature: 1.200000
Total energy: -642.581065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.581065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.875237 (E_RNA)
where:
Base-Base interactions energy: -456.728
where: short stacking energy: -184.171
Base-Backbone interact. energy: -0.877
local terms energy: -185.270763
where:
bonds (distance) C4'-P energy: -25.110
bonds (distance) P-C4' energy: -35.135
flat angles C4'-P-C4' energy: -42.804
flat angles P-C4'-P energy: -32.070
tors. eta vs tors. theta energy: -50.152
Dist. restrs. and SS energy: 0.294 (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: 36
Temperature: 1.250000
Total energy: -618.242790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.242790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.364829 (E_RNA)
where:
Base-Base interactions energy: -449.382
where: short stacking energy: -181.025
Base-Backbone interact. energy: -0.021
local terms energy: -168.961983
where:
bonds (distance) C4'-P energy: -29.018
bonds (distance) P-C4' energy: -31.937
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -25.552
tors. eta vs tors. theta energy: -51.670
Dist. restrs. and SS energy: 0.122 (S_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: 36
Temperature: 1.300000
Total energy: -612.452136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.452136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.683950 (E_RNA)
where:
Base-Base interactions energy: -451.440
where: short stacking energy: -177.179
Base-Backbone interact. energy: 2.680
local terms energy: -163.924154
where:
bonds (distance) C4'-P energy: -21.856
bonds (distance) P-C4' energy: -37.784
flat angles C4'-P-C4' energy: -34.525
flat angles P-C4'-P energy: -27.379
tors. eta vs tors. theta energy: -42.380
Dist. restrs. and SS energy: 0.232 (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: 1
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -611.454161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.454161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.822338 (E_RNA)
where:
Base-Base interactions energy: -431.455
where: short stacking energy: -172.135
Base-Backbone interact. energy: -0.190
local terms energy: -180.176506
where:
bonds (distance) C4'-P energy: -32.607
bonds (distance) P-C4' energy: -36.858
flat angles C4'-P-C4' energy: -36.556
flat angles P-C4'-P energy: -26.385
tors. eta vs tors. theta energy: -47.770
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -736.347490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.347490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.534690 (E_RNA)
where:
Base-Base interactions energy: -517.077
where: short stacking energy: -216.673
Base-Backbone interact. energy: -0.871
local terms energy: -218.586392
where:
bonds (distance) C4'-P energy: -39.301
bonds (distance) P-C4' energy: -43.387
flat angles C4'-P-C4' energy: -46.504
flat angles P-C4'-P energy: -32.750
tors. eta vs tors. theta energy: -56.644
Dist. restrs. and SS energy: 0.187 (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: 37
Temperature: 0.950000
Total energy: -727.864429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.864429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.222094 (E_RNA)
where:
Base-Base interactions energy: -524.833
where: short stacking energy: -226.885
Base-Backbone interact. energy: -0.130
local terms energy: -203.259248
where:
bonds (distance) C4'-P energy: -35.279
bonds (distance) P-C4' energy: -38.377
flat angles C4'-P-C4' energy: -43.299
flat angles P-C4'-P energy: -27.056
tors. eta vs tors. theta energy: -59.249
Dist. restrs. and SS energy: 0.358 (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: 8
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -715.393356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.393356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.038301 (E_RNA)
where:
Base-Base interactions energy: -507.798
where: short stacking energy: -210.027
Base-Backbone interact. energy: -2.631
local terms energy: -205.609050
where:
bonds (distance) C4'-P energy: -34.943
bonds (distance) P-C4' energy: -39.451
flat angles C4'-P-C4' energy: -41.111
flat angles P-C4'-P energy: -33.081
tors. eta vs tors. theta energy: -57.023
Dist. restrs. and SS energy: 0.645 (S_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: 37
Temperature: 1.050000
Total energy: -688.305163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.305163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.687270 (E_RNA)
where:
Base-Base interactions energy: -497.596
where: short stacking energy: -201.187
Base-Backbone interact. energy: -0.652
local terms energy: -190.439151
where:
bonds (distance) C4'-P energy: -32.400
bonds (distance) P-C4' energy: -36.647
flat angles C4'-P-C4' energy: -40.656
flat angles P-C4'-P energy: -28.251
tors. eta vs tors. theta energy: -52.486
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -664.887812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.887812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.272800 (E_RNA)
where:
Base-Base interactions energy: -475.656
where: short stacking energy: -192.013
Base-Backbone interact. energy: 1.165
local terms energy: -190.781793
where:
bonds (distance) C4'-P energy: -35.487
bonds (distance) P-C4' energy: -44.354
flat angles C4'-P-C4' energy: -36.614
flat angles P-C4'-P energy: -24.464
tors. eta vs tors. theta energy: -49.864
Dist. restrs. and SS energy: 0.385 (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: 5
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -643.542231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.542231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.720369 (E_RNA)
where:
Base-Base interactions energy: -461.436
where: short stacking energy: -188.106
Base-Backbone interact. energy: -0.843
local terms energy: -181.440693
where:
bonds (distance) C4'-P energy: -31.509
bonds (distance) P-C4' energy: -31.400
flat angles C4'-P-C4' energy: -42.851
flat angles P-C4'-P energy: -26.788
tors. eta vs tors. theta energy: -48.893
Dist. restrs. and SS energy: 0.178 (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: 7
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -640.533995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.533995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.879125 (E_RNA)
where:
Base-Base interactions energy: -461.425
where: short stacking energy: -184.677
Base-Backbone interact. energy: -0.189
local terms energy: -179.264961
where:
bonds (distance) C4'-P energy: -27.129
bonds (distance) P-C4' energy: -29.596
flat angles C4'-P-C4' energy: -40.289
flat angles P-C4'-P energy: -29.638
tors. eta vs tors. theta energy: -52.612
Dist. restrs. and SS energy: 0.345 (S_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: 37
Temperature: 1.250000
Total energy: -623.150709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.150709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.478038 (E_RNA)
where:
Base-Base interactions energy: -450.330
where: short stacking energy: -182.201
Base-Backbone interact. energy: -0.818
local terms energy: -172.330451
where:
bonds (distance) C4'-P energy: -29.222
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -36.237
flat angles P-C4'-P energy: -31.162
tors. eta vs tors. theta energy: -47.461
Dist. restrs. and SS energy: 0.327 (S_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: 37
Temperature: 1.300000
Total energy: -612.005347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.005347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.956630 (E_RNA)
where:
Base-Base interactions energy: -437.623
where: short stacking energy: -178.930
Base-Backbone interact. energy: -0.321
local terms energy: -175.012611
where:
bonds (distance) C4'-P energy: -33.505
bonds (distance) P-C4' energy: -33.172
flat angles C4'-P-C4' energy: -36.513
flat angles P-C4'-P energy: -17.998
tors. eta vs tors. theta energy: -53.825
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -593.895934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.895934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.568209 (E_RNA)
where:
Base-Base interactions energy: -433.002
where: short stacking energy: -171.367
Base-Backbone interact. energy: 0.671
local terms energy: -162.237097
where:
bonds (distance) C4'-P energy: -24.626
bonds (distance) P-C4' energy: -32.217
flat angles C4'-P-C4' energy: -37.667
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -45.446
Dist. restrs. and SS energy: 0.672 (S_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: -725.710050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.710050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.096477 (E_RNA)
where:
Base-Base interactions energy: -515.460
where: short stacking energy: -207.447
Base-Backbone interact. energy: -0.491
local terms energy: -210.145347
where:
bonds (distance) C4'-P energy: -37.423
bonds (distance) P-C4' energy: -42.129
flat angles C4'-P-C4' energy: -43.555
flat angles P-C4'-P energy: -29.799
tors. eta vs tors. theta energy: -57.239
Dist. restrs. and SS energy: 0.386 (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: 3
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -701.331159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.331159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.846390 (E_RNA)
where:
Base-Base interactions energy: -500.874
where: short stacking energy: -195.929
Base-Backbone interact. energy: 0.893
local terms energy: -201.865515
where:
bonds (distance) C4'-P energy: -39.684
bonds (distance) P-C4' energy: -38.945
flat angles C4'-P-C4' energy: -42.274
flat angles P-C4'-P energy: -28.494
tors. eta vs tors. theta energy: -52.468
Dist. restrs. and SS energy: 0.515 (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: 38
Temperature: 1.000000
Total energy: -713.221579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.221579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.886147 (E_RNA)
where:
Base-Base interactions energy: -517.283
where: short stacking energy: -210.467
Base-Backbone interact. energy: -1.494
local terms energy: -195.109527
where:
bonds (distance) C4'-P energy: -37.330
bonds (distance) P-C4' energy: -29.654
flat angles C4'-P-C4' energy: -41.562
flat angles P-C4'-P energy: -27.884
tors. eta vs tors. theta energy: -58.680
Dist. restrs. and SS energy: 0.665 (S_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: 38
Temperature: 1.050000
Total energy: -668.941315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.941315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.548894 (E_RNA)
where:
Base-Base interactions energy: -471.507
where: short stacking energy: -199.274
Base-Backbone interact. energy: -0.460
local terms energy: -197.582607
where:
bonds (distance) C4'-P energy: -38.949
bonds (distance) P-C4' energy: -38.082
flat angles C4'-P-C4' energy: -43.022
flat angles P-C4'-P energy: -27.833
tors. eta vs tors. theta energy: -49.697
Dist. restrs. and SS energy: 0.608 (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: 5
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -655.958246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.958246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.179560 (E_RNA)
where:
Base-Base interactions energy: -470.615
where: short stacking energy: -179.334
Base-Backbone interact. energy: -1.228
local terms energy: -184.337229
where:
bonds (distance) C4'-P energy: -33.826
bonds (distance) P-C4' energy: -34.914
flat angles C4'-P-C4' energy: -39.901
flat angles P-C4'-P energy: -28.498
tors. eta vs tors. theta energy: -47.198
Dist. restrs. and SS energy: 0.221 (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: 2
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -641.984191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.984191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.236391 (E_RNA)
where:
Base-Base interactions energy: -463.308
where: short stacking energy: -191.404
Base-Backbone interact. energy: -0.725
local terms energy: -178.203244
where:
bonds (distance) C4'-P energy: -27.759
bonds (distance) P-C4' energy: -31.033
flat angles C4'-P-C4' energy: -38.743
flat angles P-C4'-P energy: -28.786
tors. eta vs tors. theta energy: -51.882
Dist. restrs. and SS energy: 0.252 (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: 7
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -630.927234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.927234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.548424 (E_RNA)
where:
Base-Base interactions energy: -458.718
where: short stacking energy: -183.193
Base-Backbone interact. energy: 1.250
local terms energy: -174.080636
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -38.420
flat angles C4'-P-C4' energy: -27.137
flat angles P-C4'-P energy: -27.580
tors. eta vs tors. theta energy: -55.038
Dist. restrs. and SS energy: 0.621 (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: 4
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -628.251477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.251477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.937419 (E_RNA)
where:
Base-Base interactions energy: -454.243
where: short stacking energy: -190.125
Base-Backbone interact. energy: -2.340
local terms energy: -172.354165
where:
bonds (distance) C4'-P energy: -29.361
bonds (distance) P-C4' energy: -25.539
flat angles C4'-P-C4' energy: -37.164
flat angles P-C4'-P energy: -30.014
tors. eta vs tors. theta energy: -50.277
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -625.685488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.685488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.824400 (E_RNA)
where:
Base-Base interactions energy: -443.879
where: short stacking energy: -178.102
Base-Backbone interact. energy: -0.799
local terms energy: -182.146618
where:
bonds (distance) C4'-P energy: -31.372
bonds (distance) P-C4' energy: -38.421
flat angles C4'-P-C4' energy: -40.458
flat angles P-C4'-P energy: -25.563
tors. eta vs tors. theta energy: -46.332
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -610.688749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.688749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.893130 (E_RNA)
where:
Base-Base interactions energy: -439.586
where: short stacking energy: -175.422
Base-Backbone interact. energy: -0.520
local terms energy: -170.786291
where:
bonds (distance) C4'-P energy: -22.515
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -38.094
flat angles P-C4'-P energy: -31.518
tors. eta vs tors. theta energy: -49.270
Dist. restrs. and SS energy: 0.204 (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: 6
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -730.397264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.397264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.825342 (E_RNA)
where:
Base-Base interactions energy: -515.832
where: short stacking energy: -213.730
Base-Backbone interact. energy: -0.069
local terms energy: -214.924308
where:
bonds (distance) C4'-P energy: -43.406
bonds (distance) P-C4' energy: -34.899
flat angles C4'-P-C4' energy: -42.638
flat angles P-C4'-P energy: -33.555
tors. eta vs tors. theta energy: -60.427
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -723.935767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.935767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.336811 (E_RNA)
where:
Base-Base interactions energy: -521.868
where: short stacking energy: -214.791
Base-Backbone interact. energy: -0.328
local terms energy: -202.140672
where:
bonds (distance) C4'-P energy: -35.350
bonds (distance) P-C4' energy: -34.267
flat angles C4'-P-C4' energy: -45.615
flat angles P-C4'-P energy: -28.749
tors. eta vs tors. theta energy: -58.160
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -704.079048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.079048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.578217 (E_RNA)
where:
Base-Base interactions energy: -503.274
where: short stacking energy: -209.848
Base-Backbone interact. energy: -0.022
local terms energy: -201.282424
where:
bonds (distance) C4'-P energy: -33.329
bonds (distance) P-C4' energy: -38.571
flat angles C4'-P-C4' energy: -42.179
flat angles P-C4'-P energy: -31.630
tors. eta vs tors. theta energy: -55.574
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -672.622248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.622248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.056593 (E_RNA)
where:
Base-Base interactions energy: -480.913
where: short stacking energy: -204.802
Base-Backbone interact. energy: -0.284
local terms energy: -191.859935
where:
bonds (distance) C4'-P energy: -35.622
bonds (distance) P-C4' energy: -36.522
flat angles C4'-P-C4' energy: -38.619
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -54.478
Dist. restrs. and SS energy: 0.434 (S_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: -649.760397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.760397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.946019 (E_RNA)
where:
Base-Base interactions energy: -467.221
where: short stacking energy: -193.512
Base-Backbone interact. energy: 0.053
local terms energy: -182.777608
where:
bonds (distance) C4'-P energy: -36.818
bonds (distance) P-C4' energy: -27.684
flat angles C4'-P-C4' energy: -40.441
flat angles P-C4'-P energy: -24.755
tors. eta vs tors. theta energy: -53.080
Dist. restrs. and SS energy: 0.186 (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: 7
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -655.751816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.751816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.135499 (E_RNA)
where:
Base-Base interactions energy: -467.945
where: short stacking energy: -177.886
Base-Backbone interact. energy: -0.071
local terms energy: -188.119360
where:
bonds (distance) C4'-P energy: -35.095
bonds (distance) P-C4' energy: -33.139
flat angles C4'-P-C4' energy: -42.295
flat angles P-C4'-P energy: -29.171
tors. eta vs tors. theta energy: -48.420
Dist. restrs. and SS energy: 0.384 (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: 2
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -661.605062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.605062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.968587 (E_RNA)
where:
Base-Base interactions energy: -464.478
where: short stacking energy: -200.631
Base-Backbone interact. energy: -1.447
local terms energy: -196.044006
where:
bonds (distance) C4'-P energy: -33.400
bonds (distance) P-C4' energy: -35.076
flat angles C4'-P-C4' energy: -35.351
flat angles P-C4'-P energy: -31.788
tors. eta vs tors. theta energy: -60.429
Dist. restrs. and SS energy: 0.364 (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: 1
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -627.982172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.982172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.434537 (E_RNA)
where:
Base-Base interactions energy: -451.230
where: short stacking energy: -174.617
Base-Backbone interact. energy: -1.570
local terms energy: -175.634973
where:
bonds (distance) C4'-P energy: -27.631
bonds (distance) P-C4' energy: -36.510
flat angles C4'-P-C4' energy: -37.984
flat angles P-C4'-P energy: -29.285
tors. eta vs tors. theta energy: -44.225
Dist. restrs. and SS energy: 0.452 (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: 4
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -616.708632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.708632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.282749 (E_RNA)
where:
Base-Base interactions energy: -432.057
where: short stacking energy: -177.645
Base-Backbone interact. energy: -1.223
local terms energy: -184.002963
where:
bonds (distance) C4'-P energy: -35.858
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -40.933
flat angles P-C4'-P energy: -28.105
tors. eta vs tors. theta energy: -49.695
Dist. restrs. and SS energy: 0.574 (S_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: 39
Temperature: 1.350000
Total energy: -587.236600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.236600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.495749 (E_RNA)
where:
Base-Base interactions energy: -439.413
where: short stacking energy: -171.502
Base-Backbone interact. energy: 0.179
local terms energy: -148.262553
where:
bonds (distance) C4'-P energy: -30.228
bonds (distance) P-C4' energy: -27.395
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -16.482
tors. eta vs tors. theta energy: -45.138
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -731.733319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.733319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.910292 (E_RNA)
where:
Base-Base interactions energy: -520.129
where: short stacking energy: -223.852
Base-Backbone interact. energy: -0.704
local terms energy: -211.077455
where:
bonds (distance) C4'-P energy: -39.739
bonds (distance) P-C4' energy: -41.623
flat angles C4'-P-C4' energy: -43.975
flat angles P-C4'-P energy: -27.727
tors. eta vs tors. theta energy: -58.013
Dist. restrs. and SS energy: 0.177 (S_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: 40
Temperature: 0.950000
Total energy: -722.569945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.569945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.734194 (E_RNA)
where:
Base-Base interactions energy: -533.207
where: short stacking energy: -217.749
Base-Backbone interact. energy: -0.653
local terms energy: -188.873979
where:
bonds (distance) C4'-P energy: -36.035
bonds (distance) P-C4' energy: -36.048
flat angles C4'-P-C4' energy: -38.977
flat angles P-C4'-P energy: -25.660
tors. eta vs tors. theta energy: -52.154
Dist. restrs. and SS energy: 0.164 (S_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: 40
Temperature: 1.000000
Total energy: -668.415199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.415199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.740541 (E_RNA)
where:
Base-Base interactions energy: -480.402
where: short stacking energy: -198.385
Base-Backbone interact. energy: 0.613
local terms energy: -188.951067
where:
bonds (distance) C4'-P energy: -35.822
bonds (distance) P-C4' energy: -31.891
flat angles C4'-P-C4' energy: -36.294
flat angles P-C4'-P energy: -32.856
tors. eta vs tors. theta energy: -52.088
Dist. restrs. and SS energy: 0.325 (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: 3
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -683.753527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.753527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.429226 (E_RNA)
where:
Base-Base interactions energy: -494.160
where: short stacking energy: -202.647
Base-Backbone interact. energy: -0.118
local terms energy: -190.151480
where:
bonds (distance) C4'-P energy: -32.877
bonds (distance) P-C4' energy: -38.164
flat angles C4'-P-C4' energy: -42.707
flat angles P-C4'-P energy: -22.444
tors. eta vs tors. theta energy: -53.960
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -663.732769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.732769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.043020 (E_RNA)
where:
Base-Base interactions energy: -466.745
where: short stacking energy: -184.644
Base-Backbone interact. energy: -0.127
local terms energy: -197.170543
where:
bonds (distance) C4'-P energy: -41.498
bonds (distance) P-C4' energy: -35.895
flat angles C4'-P-C4' energy: -38.996
flat angles P-C4'-P energy: -29.238
tors. eta vs tors. theta energy: -51.544
Dist. restrs. and SS energy: 0.310 (S_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: -652.180359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.180359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.527343 (E_RNA)
where:
Base-Base interactions energy: -466.534
where: short stacking energy: -196.622
Base-Backbone interact. energy: 0.227
local terms energy: -186.220362
where:
bonds (distance) C4'-P energy: -32.380
bonds (distance) P-C4' energy: -36.677
flat angles C4'-P-C4' energy: -39.244
flat angles P-C4'-P energy: -25.846
tors. eta vs tors. theta energy: -52.073
Dist. restrs. and SS energy: 0.347 (S_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: -663.445478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.445478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.165154 (E_RNA)
where:
Base-Base interactions energy: -474.536
where: short stacking energy: -197.817
Base-Backbone interact. energy: -0.029
local terms energy: -189.600071
where:
bonds (distance) C4'-P energy: -33.467
bonds (distance) P-C4' energy: -29.285
flat angles C4'-P-C4' energy: -36.603
flat angles P-C4'-P energy: -29.391
tors. eta vs tors. theta energy: -60.855
Dist. restrs. and SS energy: 0.720 (S_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: 40
Temperature: 1.250000
Total energy: -639.045975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.045975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.303347 (E_RNA)
where:
Base-Base interactions energy: -446.762
where: short stacking energy: -182.881
Base-Backbone interact. energy: -1.190
local terms energy: -191.352028
where:
bonds (distance) C4'-P energy: -35.843
bonds (distance) P-C4' energy: -28.272
flat angles C4'-P-C4' energy: -39.604
flat angles P-C4'-P energy: -31.235
tors. eta vs tors. theta energy: -56.397
Dist. restrs. and SS energy: 0.257 (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: 4
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -604.540832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.540832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.633615 (E_RNA)
where:
Base-Base interactions energy: -429.389
where: short stacking energy: -174.852
Base-Backbone interact. energy: -1.479
local terms energy: -174.765386
where:
bonds (distance) C4'-P energy: -24.890
bonds (distance) P-C4' energy: -34.300
flat angles C4'-P-C4' energy: -35.111
flat angles P-C4'-P energy: -26.306
tors. eta vs tors. theta energy: -54.158
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -579.691662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.691662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.959504 (E_RNA)
where:
Base-Base interactions energy: -408.600
where: short stacking energy: -157.869
Base-Backbone interact. energy: -0.012
local terms energy: -172.348071
where:
bonds (distance) C4'-P energy: -34.382
bonds (distance) P-C4' energy: -37.158
flat angles C4'-P-C4' energy: -27.725
flat angles P-C4'-P energy: -26.884
tors. eta vs tors. theta energy: -46.199
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -724.496076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.496076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.600605 (E_RNA)
where:
Base-Base interactions energy: -527.597
where: short stacking energy: -218.185
Base-Backbone interact. energy: -1.243
local terms energy: -195.760346
where:
bonds (distance) C4'-P energy: -34.337
bonds (distance) P-C4' energy: -35.467
flat angles C4'-P-C4' energy: -38.776
flat angles P-C4'-P energy: -30.076
tors. eta vs tors. theta energy: -57.105
Dist. restrs. and SS energy: 0.105 (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: 8
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -722.238418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.238418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.526609 (E_RNA)
where:
Base-Base interactions energy: -521.953
where: short stacking energy: -210.925
Base-Backbone interact. energy: -1.035
local terms energy: -199.538724
where:
bonds (distance) C4'-P energy: -33.444
bonds (distance) P-C4' energy: -37.422
flat angles C4'-P-C4' energy: -39.036
flat angles P-C4'-P energy: -30.930
tors. eta vs tors. theta energy: -58.706
Dist. restrs. and SS energy: 0.288 (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: 9
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -693.078291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.078291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.519630 (E_RNA)
where:
Base-Base interactions energy: -503.361
where: short stacking energy: -204.704
Base-Backbone interact. energy: 0.183
local terms energy: -190.341767
where:
bonds (distance) C4'-P energy: -39.889
bonds (distance) P-C4' energy: -32.461
flat angles C4'-P-C4' energy: -41.772
flat angles P-C4'-P energy: -26.513
tors. eta vs tors. theta energy: -49.708
Dist. restrs. and SS energy: 0.441 (S_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: 41
Temperature: 1.050000
Total energy: -671.989081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.989081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.148415 (E_RNA)
where:
Base-Base interactions energy: -471.485
where: short stacking energy: -192.793
Base-Backbone interact. energy: 1.600
local terms energy: -202.263975
where:
bonds (distance) C4'-P energy: -32.006
bonds (distance) P-C4' energy: -45.240
flat angles C4'-P-C4' energy: -41.644
flat angles P-C4'-P energy: -31.906
tors. eta vs tors. theta energy: -51.468
Dist. restrs. and SS energy: 0.159 (S_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: 41
Temperature: 1.100000
Total energy: -684.358000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.358000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.408326 (E_RNA)
where:
Base-Base interactions energy: -491.639
where: short stacking energy: -202.766
Base-Backbone interact. energy: -0.361
local terms energy: -192.408407
where:
bonds (distance) C4'-P energy: -35.936
bonds (distance) P-C4' energy: -34.255
flat angles C4'-P-C4' energy: -38.972
flat angles P-C4'-P energy: -27.363
tors. eta vs tors. theta energy: -55.882
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -637.539807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.539807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.823561 (E_RNA)
where:
Base-Base interactions energy: -458.195
where: short stacking energy: -176.213
Base-Backbone interact. energy: -0.282
local terms energy: -179.346696
where:
bonds (distance) C4'-P energy: -33.342
bonds (distance) P-C4' energy: -29.588
flat angles C4'-P-C4' energy: -39.668
flat angles P-C4'-P energy: -28.134
tors. eta vs tors. theta energy: -48.615
Dist. restrs. and SS energy: 0.284 (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: 5
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -642.655489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.655489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.197847 (E_RNA)
where:
Base-Base interactions energy: -463.770
where: short stacking energy: -186.825
Base-Backbone interact. energy: 0.281
local terms energy: -179.708602
where:
bonds (distance) C4'-P energy: -35.153
bonds (distance) P-C4' energy: -31.475
flat angles C4'-P-C4' energy: -33.737
flat angles P-C4'-P energy: -31.109
tors. eta vs tors. theta energy: -48.234
Dist. restrs. and SS energy: 0.542 (S_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: 41
Temperature: 1.250000
Total energy: -634.881197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.881197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.477427 (E_RNA)
where:
Base-Base interactions energy: -454.631
where: short stacking energy: -184.128
Base-Backbone interact. energy: -0.109
local terms energy: -180.737636
where:
bonds (distance) C4'-P energy: -32.008
bonds (distance) P-C4' energy: -40.303
flat angles C4'-P-C4' energy: -31.191
flat angles P-C4'-P energy: -28.435
tors. eta vs tors. theta energy: -48.801
Dist. restrs. and SS energy: 0.596 (S_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: 41
Temperature: 1.300000
Total energy: -614.777234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.777234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.014891 (E_RNA)
where:
Base-Base interactions energy: -429.219
where: short stacking energy: -178.462
Base-Backbone interact. energy: -0.454
local terms energy: -186.341509
where:
bonds (distance) C4'-P energy: -36.763
bonds (distance) P-C4' energy: -38.965
flat angles C4'-P-C4' energy: -38.096
flat angles P-C4'-P energy: -25.351
tors. eta vs tors. theta energy: -47.166
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: 10, replica: 10
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -618.176091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.176091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.472579 (E_RNA)
where:
Base-Base interactions energy: -430.707
where: short stacking energy: -172.094
Base-Backbone interact. energy: 0.547
local terms energy: -188.313035
where:
bonds (distance) C4'-P energy: -33.562
bonds (distance) P-C4' energy: -40.943
flat angles C4'-P-C4' energy: -38.471
flat angles P-C4'-P energy: -28.611
tors. eta vs tors. theta energy: -46.727
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -742.661306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.661306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.136733 (E_RNA)
where:
Base-Base interactions energy: -544.327
where: short stacking energy: -217.362
Base-Backbone interact. energy: 0.584
local terms energy: -199.392901
where:
bonds (distance) C4'-P energy: -40.193
bonds (distance) P-C4' energy: -37.737
flat angles C4'-P-C4' energy: -37.507
flat angles P-C4'-P energy: -29.110
tors. eta vs tors. theta energy: -54.845
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -720.732544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.732544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.939390 (E_RNA)
where:
Base-Base interactions energy: -509.538
where: short stacking energy: -211.096
Base-Backbone interact. energy: -0.620
local terms energy: -210.781478
where:
bonds (distance) C4'-P energy: -39.376
bonds (distance) P-C4' energy: -43.363
flat angles C4'-P-C4' energy: -40.195
flat angles P-C4'-P energy: -28.947
tors. eta vs tors. theta energy: -58.900
Dist. restrs. and SS energy: 0.207 (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: 42
Temperature: 1.000000
Total energy: -690.250353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.250353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.523572 (E_RNA)
where:
Base-Base interactions energy: -485.705
where: short stacking energy: -204.357
Base-Backbone interact. energy: -0.153
local terms energy: -204.665010
where:
bonds (distance) C4'-P energy: -35.277
bonds (distance) P-C4' energy: -38.893
flat angles C4'-P-C4' energy: -44.509
flat angles P-C4'-P energy: -27.709
tors. eta vs tors. theta energy: -58.277
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -678.435329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.435329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.778972 (E_RNA)
where:
Base-Base interactions energy: -484.817
where: short stacking energy: -198.693
Base-Backbone interact. energy: -1.026
local terms energy: -192.935735
where:
bonds (distance) C4'-P energy: -33.567
bonds (distance) P-C4' energy: -37.740
flat angles C4'-P-C4' energy: -35.774
flat angles P-C4'-P energy: -32.432
tors. eta vs tors. theta energy: -53.423
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -657.903208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.903208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.280876 (E_RNA)
where:
Base-Base interactions energy: -470.920
where: short stacking energy: -192.264
Base-Backbone interact. energy: -0.173
local terms energy: -187.188487
where:
bonds (distance) C4'-P energy: -30.521
bonds (distance) P-C4' energy: -27.846
flat angles C4'-P-C4' energy: -44.930
flat angles P-C4'-P energy: -29.687
tors. eta vs tors. theta energy: -54.204
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -661.237721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.237721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.562203 (E_RNA)
where:
Base-Base interactions energy: -485.507
where: short stacking energy: -198.106
Base-Backbone interact. energy: -0.095
local terms energy: -175.960292
where:
bonds (distance) C4'-P energy: -29.316
bonds (distance) P-C4' energy: -35.026
flat angles C4'-P-C4' energy: -43.994
flat angles P-C4'-P energy: -12.342
tors. eta vs tors. theta energy: -55.282
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -633.711940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.711940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.151501 (E_RNA)
where:
Base-Base interactions energy: -458.272
where: short stacking energy: -189.094
Base-Backbone interact. energy: -1.688
local terms energy: -174.191418
where:
bonds (distance) C4'-P energy: -30.876
bonds (distance) P-C4' energy: -33.841
flat angles C4'-P-C4' energy: -34.483
flat angles P-C4'-P energy: -30.713
tors. eta vs tors. theta energy: -44.278
Dist. restrs. and SS energy: 0.440 (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: 5
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -618.636661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.636661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.901884 (E_RNA)
where:
Base-Base interactions energy: -440.946
where: short stacking energy: -170.944
Base-Backbone interact. energy: -0.382
local terms energy: -178.573947
where:
bonds (distance) C4'-P energy: -25.522
bonds (distance) P-C4' energy: -31.845
flat angles C4'-P-C4' energy: -42.923
flat angles P-C4'-P energy: -24.831
tors. eta vs tors. theta energy: -53.452
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: 9, replica: 10
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -602.499669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.499669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.833505 (E_RNA)
where:
Base-Base interactions energy: -441.482
where: short stacking energy: -174.867
Base-Backbone interact. energy: -0.377
local terms energy: -160.974015
where:
bonds (distance) C4'-P energy: -28.953
bonds (distance) P-C4' energy: -26.938
flat angles C4'-P-C4' energy: -35.241
flat angles P-C4'-P energy: -26.184
tors. eta vs tors. theta energy: -43.658
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -600.367516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.367516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.742535 (E_RNA)
where:
Base-Base interactions energy: -437.737
where: short stacking energy: -172.479
Base-Backbone interact. energy: -1.908
local terms energy: -161.096869
where:
bonds (distance) C4'-P energy: -35.352
bonds (distance) P-C4' energy: -26.672
flat angles C4'-P-C4' energy: -28.675
flat angles P-C4'-P energy: -29.455
tors. eta vs tors. theta energy: -40.944
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -729.698062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.698062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.248058 (E_RNA)
where:
Base-Base interactions energy: -526.764
where: short stacking energy: -212.389
Base-Backbone interact. energy: -1.002
local terms energy: -202.482926
where:
bonds (distance) C4'-P energy: -34.499
bonds (distance) P-C4' energy: -40.385
flat angles C4'-P-C4' energy: -41.176
flat angles P-C4'-P energy: -28.167
tors. eta vs tors. theta energy: -58.255
Dist. restrs. and SS energy: 0.550 (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: 7
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -689.919852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.919852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.021943 (E_RNA)
where:
Base-Base interactions energy: -482.969
where: short stacking energy: -213.456
Base-Backbone interact. energy: -1.358
local terms energy: -205.694623
where:
bonds (distance) C4'-P energy: -36.699
bonds (distance) P-C4' energy: -41.145
flat angles C4'-P-C4' energy: -42.114
flat angles P-C4'-P energy: -29.229
tors. eta vs tors. theta energy: -56.508
Dist. restrs. and SS energy: 0.102 (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: 6
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -708.195460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.195460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.313938 (E_RNA)
where:
Base-Base interactions energy: -521.033
where: short stacking energy: -213.589
Base-Backbone interact. energy: -0.072
local terms energy: -187.209471
where:
bonds (distance) C4'-P energy: -34.164
bonds (distance) P-C4' energy: -33.676
flat angles C4'-P-C4' energy: -41.234
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -53.887
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -665.090074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.090074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.399655 (E_RNA)
where:
Base-Base interactions energy: -488.869
where: short stacking energy: -199.862
Base-Backbone interact. energy: -0.223
local terms energy: -176.307468
where:
bonds (distance) C4'-P energy: -31.515
bonds (distance) P-C4' energy: -35.015
flat angles C4'-P-C4' energy: -37.207
flat angles P-C4'-P energy: -19.051
tors. eta vs tors. theta energy: -53.519
Dist. restrs. and SS energy: 0.310 (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: 1
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -664.258129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.258129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.775996 (E_RNA)
where:
Base-Base interactions energy: -475.461
where: short stacking energy: -199.959
Base-Backbone interact. energy: -0.221
local terms energy: -189.093972
where:
bonds (distance) C4'-P energy: -33.955
bonds (distance) P-C4' energy: -32.445
flat angles C4'-P-C4' energy: -41.396
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -55.073
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -647.636673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.636673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.186072 (E_RNA)
where:
Base-Base interactions energy: -461.101
where: short stacking energy: -197.631
Base-Backbone interact. energy: -0.373
local terms energy: -186.712136
where:
bonds (distance) C4'-P energy: -38.200
bonds (distance) P-C4' energy: -35.667
flat angles C4'-P-C4' energy: -39.535
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -50.858
Dist. restrs. and SS energy: 0.549 (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: 3
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -645.511875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.511875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.930470 (E_RNA)
where:
Base-Base interactions energy: -461.759
where: short stacking energy: -189.830
Base-Backbone interact. energy: -0.420
local terms energy: -183.752240
where:
bonds (distance) C4'-P energy: -32.037
bonds (distance) P-C4' energy: -33.220
flat angles C4'-P-C4' energy: -41.243
flat angles P-C4'-P energy: -26.604
tors. eta vs tors. theta energy: -50.648
Dist. restrs. and SS energy: 0.419 (S_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: 43
Temperature: 1.250000
Total energy: -618.499653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.499653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.120518 (E_RNA)
where:
Base-Base interactions energy: -428.954
where: short stacking energy: -178.596
Base-Backbone interact. energy: -0.551
local terms energy: -189.615777
where:
bonds (distance) C4'-P energy: -34.234
bonds (distance) P-C4' energy: -37.242
flat angles C4'-P-C4' energy: -43.377
flat angles P-C4'-P energy: -23.259
tors. eta vs tors. theta energy: -51.504
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -624.340394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.340394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.983847 (E_RNA)
where:
Base-Base interactions energy: -452.528
where: short stacking energy: -178.406
Base-Backbone interact. energy: -0.563
local terms energy: -171.893067
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -30.504
flat angles C4'-P-C4' energy: -35.088
flat angles P-C4'-P energy: -29.834
tors. eta vs tors. theta energy: -50.878
Dist. restrs. and SS energy: 0.643 (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: 2
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -591.555845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.555845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.065855 (E_RNA)
where:
Base-Base interactions energy: -433.137
where: short stacking energy: -163.567
Base-Backbone interact. energy: 1.357
local terms energy: -160.286199
where:
bonds (distance) C4'-P energy: -31.148
bonds (distance) P-C4' energy: -28.494
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -24.850
tors. eta vs tors. theta energy: -44.892
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -733.322315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.322315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.685966 (E_RNA)
where:
Base-Base interactions energy: -532.463
where: short stacking energy: -223.874
Base-Backbone interact. energy: -0.510
local terms energy: -200.712971
where:
bonds (distance) C4'-P energy: -38.724
bonds (distance) P-C4' energy: -35.493
flat angles C4'-P-C4' energy: -41.644
flat angles P-C4'-P energy: -28.165
tors. eta vs tors. theta energy: -56.688
Dist. restrs. and SS energy: 0.364 (S_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: 44
Temperature: 0.950000
Total energy: -695.286219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.286219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.725429 (E_RNA)
where:
Base-Base interactions energy: -482.340
where: short stacking energy: -204.411
Base-Backbone interact. energy: -0.859
local terms energy: -212.526579
where:
bonds (distance) C4'-P energy: -39.597
bonds (distance) P-C4' energy: -40.587
flat angles C4'-P-C4' energy: -44.871
flat angles P-C4'-P energy: -29.482
tors. eta vs tors. theta energy: -57.990
Dist. restrs. and SS energy: 0.439 (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: 44
Temperature: 1.000000
Total energy: -701.480429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.480429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.376758 (E_RNA)
where:
Base-Base interactions energy: -512.506
where: short stacking energy: -200.470
Base-Backbone interact. energy: -0.178
local terms energy: -189.692698
where:
bonds (distance) C4'-P energy: -37.472
bonds (distance) P-C4' energy: -30.407
flat angles C4'-P-C4' energy: -40.997
flat angles P-C4'-P energy: -28.373
tors. eta vs tors. theta energy: -52.443
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -669.241827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.241827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.570896 (E_RNA)
where:
Base-Base interactions energy: -473.146
where: short stacking energy: -200.106
Base-Backbone interact. energy: -0.315
local terms energy: -196.110080
where:
bonds (distance) C4'-P energy: -35.765
bonds (distance) P-C4' energy: -39.197
flat angles C4'-P-C4' energy: -39.868
flat angles P-C4'-P energy: -27.026
tors. eta vs tors. theta energy: -54.255
Dist. restrs. and SS energy: 0.329 (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: 4
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -658.582890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.582890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.905806 (E_RNA)
where:
Base-Base interactions energy: -479.406
where: short stacking energy: -201.220
Base-Backbone interact. energy: -0.730
local terms energy: -178.770591
where:
bonds (distance) C4'-P energy: -27.521
bonds (distance) P-C4' energy: -29.856
flat angles C4'-P-C4' energy: -38.975
flat angles P-C4'-P energy: -29.141
tors. eta vs tors. theta energy: -53.277
Dist. restrs. and SS energy: 0.323 (S_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: -649.408304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.408304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.069923 (E_RNA)
where:
Base-Base interactions energy: -453.752
where: short stacking energy: -189.700
Base-Backbone interact. energy: -1.684
local terms energy: -194.633865
where:
bonds (distance) C4'-P energy: -36.897
bonds (distance) P-C4' energy: -31.229
flat angles C4'-P-C4' energy: -41.247
flat angles P-C4'-P energy: -27.374
tors. eta vs tors. theta energy: -57.887
Dist. restrs. and SS energy: 0.662 (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: 5
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -646.310747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.310747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.883990 (E_RNA)
where:
Base-Base interactions energy: -464.295
where: short stacking energy: -192.655
Base-Backbone interact. energy: -0.826
local terms energy: -181.762564
where:
bonds (distance) C4'-P energy: -34.378
bonds (distance) P-C4' energy: -28.286
flat angles C4'-P-C4' energy: -42.222
flat angles P-C4'-P energy: -24.355
tors. eta vs tors. theta energy: -52.522
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -624.906778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.906778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.543394 (E_RNA)
where:
Base-Base interactions energy: -453.926
where: short stacking energy: -180.599
Base-Backbone interact. energy: 1.756
local terms energy: -173.372591
where:
bonds (distance) C4'-P energy: -22.692
bonds (distance) P-C4' energy: -34.996
flat angles C4'-P-C4' energy: -40.036
flat angles P-C4'-P energy: -25.080
tors. eta vs tors. theta energy: -50.568
Dist. restrs. and SS energy: 0.637 (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: 2
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -613.993843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.993843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.574025 (E_RNA)
where:
Base-Base interactions energy: -437.008
where: short stacking energy: -175.729
Base-Backbone interact. energy: 0.913
local terms energy: -178.479330
where:
bonds (distance) C4'-P energy: -33.410
bonds (distance) P-C4' energy: -30.897
flat angles C4'-P-C4' energy: -41.511
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -48.477
Dist. restrs. and SS energy: 0.580 (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: 10
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -632.076353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.076353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.706842 (E_RNA)
where:
Base-Base interactions energy: -446.711
where: short stacking energy: -183.218
Base-Backbone interact. energy: -1.250
local terms energy: -184.746060
where:
bonds (distance) C4'-P energy: -35.574
bonds (distance) P-C4' energy: -36.309
flat angles C4'-P-C4' energy: -40.131
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -51.794
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -730.706085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.706085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.145811 (E_RNA)
where:
Base-Base interactions energy: -525.720
where: short stacking energy: -213.097
Base-Backbone interact. energy: 1.998
local terms energy: -207.423201
where:
bonds (distance) C4'-P energy: -34.838
bonds (distance) P-C4' energy: -46.603
flat angles C4'-P-C4' energy: -44.179
flat angles P-C4'-P energy: -25.966
tors. eta vs tors. theta energy: -55.836
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -712.118999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.118999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.293627 (E_RNA)
where:
Base-Base interactions energy: -508.600
where: short stacking energy: -209.055
Base-Backbone interact. energy: -0.348
local terms energy: -203.345092
where:
bonds (distance) C4'-P energy: -42.719
bonds (distance) P-C4' energy: -35.413
flat angles C4'-P-C4' energy: -42.429
flat angles P-C4'-P energy: -27.385
tors. eta vs tors. theta energy: -55.400
Dist. restrs. and SS energy: 0.175 (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: 7
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -681.571685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.571685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.240272 (E_RNA)
where:
Base-Base interactions energy: -480.946
where: short stacking energy: -199.443
Base-Backbone interact. energy: 0.284
local terms energy: -201.578195
where:
bonds (distance) C4'-P energy: -36.747
bonds (distance) P-C4' energy: -40.294
flat angles C4'-P-C4' energy: -41.362
flat angles P-C4'-P energy: -25.017
tors. eta vs tors. theta energy: -58.157
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -696.045485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.045485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.096304 (E_RNA)
where:
Base-Base interactions energy: -506.435
where: short stacking energy: -200.402
Base-Backbone interact. energy: -0.561
local terms energy: -189.100346
where:
bonds (distance) C4'-P energy: -34.810
bonds (distance) P-C4' energy: -31.271
flat angles C4'-P-C4' energy: -44.799
flat angles P-C4'-P energy: -26.840
tors. eta vs tors. theta energy: -51.381
Dist. restrs. and SS energy: 0.051 (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: 4
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -659.221449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.221449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.228916 (E_RNA)
where:
Base-Base interactions energy: -475.960
where: short stacking energy: -194.991
Base-Backbone interact. energy: 0.914
local terms energy: -185.182716
where:
bonds (distance) C4'-P energy: -33.465
bonds (distance) P-C4' energy: -33.499
flat angles C4'-P-C4' energy: -36.770
flat angles P-C4'-P energy: -27.113
tors. eta vs tors. theta energy: -54.335
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -659.559883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.559883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.599562 (E_RNA)
where:
Base-Base interactions energy: -472.351
where: short stacking energy: -193.430
Base-Backbone interact. energy: -0.085
local terms energy: -188.164485
where:
bonds (distance) C4'-P energy: -38.003
bonds (distance) P-C4' energy: -33.445
flat angles C4'-P-C4' energy: -36.659
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -58.316
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -651.352960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.352960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.129506 (E_RNA)
where:
Base-Base interactions energy: -457.713
where: short stacking energy: -180.694
Base-Backbone interact. energy: -0.328
local terms energy: -194.088983
where:
bonds (distance) C4'-P energy: -35.204
bonds (distance) P-C4' energy: -31.664
flat angles C4'-P-C4' energy: -44.882
flat angles P-C4'-P energy: -28.965
tors. eta vs tors. theta energy: -53.375
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -630.620650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.620650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.447394 (E_RNA)
where:
Base-Base interactions energy: -453.707
where: short stacking energy: -181.028
Base-Backbone interact. energy: -0.722
local terms energy: -177.018569
where:
bonds (distance) C4'-P energy: -28.871
bonds (distance) P-C4' energy: -39.213
flat angles C4'-P-C4' energy: -35.452
flat angles P-C4'-P energy: -25.345
tors. eta vs tors. theta energy: -48.137
Dist. restrs. and SS energy: 0.827 (S_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: 45
Temperature: 1.300000
Total energy: -611.942415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.942415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.473608 (E_RNA)
where:
Base-Base interactions energy: -438.938
where: short stacking energy: -190.463
Base-Backbone interact. energy: -0.513
local terms energy: -173.022888
where:
bonds (distance) C4'-P energy: -26.727
bonds (distance) P-C4' energy: -31.316
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -26.646
tors. eta vs tors. theta energy: -53.524
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -590.072391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.072391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.256135 (E_RNA)
where:
Base-Base interactions energy: -421.893
where: short stacking energy: -168.219
Base-Backbone interact. energy: -0.306
local terms energy: -168.057065
where:
bonds (distance) C4'-P energy: -34.885
bonds (distance) P-C4' energy: -27.344
flat angles C4'-P-C4' energy: -28.867
flat angles P-C4'-P energy: -27.149
tors. eta vs tors. theta energy: -49.813
Dist. restrs. and SS energy: 0.184 (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: 8
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -733.780278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.780278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.443837 (E_RNA)
where:
Base-Base interactions energy: -524.170
where: short stacking energy: -211.953
Base-Backbone interact. energy: -0.848
local terms energy: -209.425033
where:
bonds (distance) C4'-P energy: -38.635
bonds (distance) P-C4' energy: -34.411
flat angles C4'-P-C4' energy: -48.748
flat angles P-C4'-P energy: -32.513
tors. eta vs tors. theta energy: -55.119
Dist. restrs. and SS energy: 0.664 (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: 6
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -721.030928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.030928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.286745 (E_RNA)
where:
Base-Base interactions energy: -505.106
where: short stacking energy: -204.871
Base-Backbone interact. energy: -0.870
local terms energy: -215.310522
where:
bonds (distance) C4'-P energy: -45.745
bonds (distance) P-C4' energy: -38.789
flat angles C4'-P-C4' energy: -40.447
flat angles P-C4'-P energy: -30.876
tors. eta vs tors. theta energy: -59.454
Dist. restrs. and SS energy: 0.256 (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: 9
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -692.387201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.387201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.174124 (E_RNA)
where:
Base-Base interactions energy: -497.911
where: short stacking energy: -197.133
Base-Backbone interact. energy: 0.219
local terms energy: -195.481942
where:
bonds (distance) C4'-P energy: -35.821
bonds (distance) P-C4' energy: -28.429
flat angles C4'-P-C4' energy: -43.232
flat angles P-C4'-P energy: -30.956
tors. eta vs tors. theta energy: -57.043
Dist. restrs. and SS energy: 0.787 (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: 46
Temperature: 1.050000
Total energy: -666.635364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.635364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.943325 (E_RNA)
where:
Base-Base interactions energy: -467.964
where: short stacking energy: -196.969
Base-Backbone interact. energy: -0.913
local terms energy: -198.066082
where:
bonds (distance) C4'-P energy: -31.917
bonds (distance) P-C4' energy: -37.473
flat angles C4'-P-C4' energy: -44.364
flat angles P-C4'-P energy: -26.930
tors. eta vs tors. theta energy: -57.383
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -669.849517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.849517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.206137 (E_RNA)
where:
Base-Base interactions energy: -480.935
where: short stacking energy: -200.095
Base-Backbone interact. energy: -0.139
local terms energy: -189.132108
where:
bonds (distance) C4'-P energy: -32.385
bonds (distance) P-C4' energy: -32.594
flat angles C4'-P-C4' energy: -40.086
flat angles P-C4'-P energy: -29.662
tors. eta vs tors. theta energy: -54.405
Dist. restrs. and SS energy: 0.357 (S_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: 46
Temperature: 1.150000
Total energy: -640.135902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.135902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.805223 (E_RNA)
where:
Base-Base interactions energy: -453.902
where: short stacking energy: -184.841
Base-Backbone interact. energy: -0.341
local terms energy: -186.562635
where:
bonds (distance) C4'-P energy: -36.750
bonds (distance) P-C4' energy: -38.108
flat angles C4'-P-C4' energy: -38.685
flat angles P-C4'-P energy: -25.404
tors. eta vs tors. theta energy: -47.616
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -642.706999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.706999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.215622 (E_RNA)
where:
Base-Base interactions energy: -449.078
where: short stacking energy: -184.930
Base-Backbone interact. energy: -0.004
local terms energy: -194.133928
where:
bonds (distance) C4'-P energy: -37.318
bonds (distance) P-C4' energy: -40.436
flat angles C4'-P-C4' energy: -40.496
flat angles P-C4'-P energy: -21.965
tors. eta vs tors. theta energy: -53.918
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: 8, replica: 5
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -630.726460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.726460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.049633 (E_RNA)
where:
Base-Base interactions energy: -462.031
where: short stacking energy: -186.274
Base-Backbone interact. energy: -0.102
local terms energy: -168.916633
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -31.323
flat angles C4'-P-C4' energy: -37.268
flat angles P-C4'-P energy: -22.448
tors. eta vs tors. theta energy: -49.333
Dist. restrs. and SS energy: 0.323 (S_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: 46
Temperature: 1.300000
Total energy: -630.307060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.307060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.052781 (E_RNA)
where:
Base-Base interactions energy: -463.384
where: short stacking energy: -181.755
Base-Backbone interact. energy: 0.580
local terms energy: -168.249101
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -30.444
flat angles C4'-P-C4' energy: -32.562
flat angles P-C4'-P energy: -25.908
tors. eta vs tors. theta energy: -50.218
Dist. restrs. and SS energy: 0.746 (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: 10
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -614.920182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.920182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.038913 (E_RNA)
where:
Base-Base interactions energy: -440.641
where: short stacking energy: -170.591
Base-Backbone interact. energy: -0.065
local terms energy: -175.332643
where:
bonds (distance) C4'-P energy: -29.527
bonds (distance) P-C4' energy: -37.087
flat angles C4'-P-C4' energy: -31.703
flat angles P-C4'-P energy: -26.994
tors. eta vs tors. theta energy: -50.021
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -738.377445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.377445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.752094 (E_RNA)
where:
Base-Base interactions energy: -530.013
where: short stacking energy: -221.665
Base-Backbone interact. energy: -0.894
local terms energy: -207.845719
where:
bonds (distance) C4'-P energy: -38.817
bonds (distance) P-C4' energy: -40.750
flat angles C4'-P-C4' energy: -40.647
flat angles P-C4'-P energy: -29.448
tors. eta vs tors. theta energy: -58.184
Dist. restrs. and SS energy: 0.375 (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: 6
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -709.168033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.168033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.481720 (E_RNA)
where:
Base-Base interactions energy: -502.928
where: short stacking energy: -210.741
Base-Backbone interact. energy: -0.452
local terms energy: -206.101696
where:
bonds (distance) C4'-P energy: -37.544
bonds (distance) P-C4' energy: -34.623
flat angles C4'-P-C4' energy: -45.446
flat angles P-C4'-P energy: -32.485
tors. eta vs tors. theta energy: -56.003
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -689.795018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.795018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.069681 (E_RNA)
where:
Base-Base interactions energy: -492.693
where: short stacking energy: -197.937
Base-Backbone interact. energy: -1.042
local terms energy: -196.334719
where:
bonds (distance) C4'-P energy: -35.546
bonds (distance) P-C4' energy: -41.710
flat angles C4'-P-C4' energy: -38.593
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -55.128
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -684.701351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.701351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.773478 (E_RNA)
where:
Base-Base interactions energy: -495.367
where: short stacking energy: -205.672
Base-Backbone interact. energy: -0.310
local terms energy: -189.095967
where:
bonds (distance) C4'-P energy: -31.213
bonds (distance) P-C4' energy: -35.406
flat angles C4'-P-C4' energy: -42.153
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -56.474
Dist. restrs. and SS energy: 0.072 (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: 7
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -655.647097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.647097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.919205 (E_RNA)
where:
Base-Base interactions energy: -465.499
where: short stacking energy: -200.031
Base-Backbone interact. energy: 0.092
local terms energy: -190.512362
where:
bonds (distance) C4'-P energy: -36.234
bonds (distance) P-C4' energy: -36.735
flat angles C4'-P-C4' energy: -43.276
flat angles P-C4'-P energy: -18.992
tors. eta vs tors. theta energy: -55.275
Dist. restrs. and SS energy: 0.272 (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: 2
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -655.627106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.627106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.103526 (E_RNA)
where:
Base-Base interactions energy: -465.597
where: short stacking energy: -197.613
Base-Backbone interact. energy: -0.046
local terms energy: -190.460807
where:
bonds (distance) C4'-P energy: -33.792
bonds (distance) P-C4' energy: -36.499
flat angles C4'-P-C4' energy: -39.139
flat angles P-C4'-P energy: -28.836
tors. eta vs tors. theta energy: -52.195
Dist. restrs. and SS energy: 0.476 (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: 1
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -638.757350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.757350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.661991 (E_RNA)
where:
Base-Base interactions energy: -453.567
where: short stacking energy: -188.563
Base-Backbone interact. energy: -0.618
local terms energy: -185.476413
where:
bonds (distance) C4'-P energy: -34.687
bonds (distance) P-C4' energy: -34.473
flat angles C4'-P-C4' energy: -37.745
flat angles P-C4'-P energy: -28.143
tors. eta vs tors. theta energy: -50.428
Dist. restrs. and SS energy: 0.905 (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: 3
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -622.462876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.462876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.933199 (E_RNA)
where:
Base-Base interactions energy: -447.489
where: short stacking energy: -169.286
Base-Backbone interact. energy: -0.489
local terms energy: -174.954697
where:
bonds (distance) C4'-P energy: -28.843
bonds (distance) P-C4' energy: -33.636
flat angles C4'-P-C4' energy: -34.743
flat angles P-C4'-P energy: -25.995
tors. eta vs tors. theta energy: -51.737
Dist. restrs. and SS energy: 0.470 (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: 5
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -607.663364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.663364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.054950 (E_RNA)
where:
Base-Base interactions energy: -432.280
where: short stacking energy: -165.787
Base-Backbone interact. energy: -0.891
local terms energy: -174.883504
where:
bonds (distance) C4'-P energy: -29.396
bonds (distance) P-C4' energy: -35.029
flat angles C4'-P-C4' energy: -35.462
flat angles P-C4'-P energy: -29.539
tors. eta vs tors. theta energy: -45.457
Dist. restrs. and SS energy: 0.392 (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: 10
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -601.713729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.713729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.501149 (E_RNA)
where:
Base-Base interactions energy: -429.827
where: short stacking energy: -169.350
Base-Backbone interact. energy: -0.249
local terms energy: -172.425074
where:
bonds (distance) C4'-P energy: -24.244
bonds (distance) P-C4' energy: -33.878
flat angles C4'-P-C4' energy: -35.516
flat angles P-C4'-P energy: -29.893
tors. eta vs tors. theta energy: -48.894
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -724.126064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.126064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.646992 (E_RNA)
where:
Base-Base interactions energy: -523.254
where: short stacking energy: -213.667
Base-Backbone interact. energy: -1.120
local terms energy: -200.273555
where:
bonds (distance) C4'-P energy: -37.851
bonds (distance) P-C4' energy: -40.331
flat angles C4'-P-C4' energy: -38.459
flat angles P-C4'-P energy: -30.816
tors. eta vs tors. theta energy: -52.816
Dist. restrs. and SS energy: 0.521 (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: 6
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -716.077049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.077049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.303832 (E_RNA)
where:
Base-Base interactions energy: -502.858
where: short stacking energy: -211.522
Base-Backbone interact. energy: 0.417
local terms energy: -213.862564
where:
bonds (distance) C4'-P energy: -38.545
bonds (distance) P-C4' energy: -33.656
flat angles C4'-P-C4' energy: -46.699
flat angles P-C4'-P energy: -34.111
tors. eta vs tors. theta energy: -60.851
Dist. restrs. and SS energy: 0.227 (S_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: 48
Temperature: 1.000000
Total energy: -697.374159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.374159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.801419 (E_RNA)
where:
Base-Base interactions energy: -479.131
where: short stacking energy: -196.714
Base-Backbone interact. energy: -0.978
local terms energy: -217.691660
where:
bonds (distance) C4'-P energy: -39.012
bonds (distance) P-C4' energy: -43.073
flat angles C4'-P-C4' energy: -47.256
flat angles P-C4'-P energy: -30.465
tors. eta vs tors. theta energy: -57.885
Dist. restrs. and SS energy: 0.427 (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: 9
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -675.268818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.268818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.149190 (E_RNA)
where:
Base-Base interactions energy: -490.523
where: short stacking energy: -208.245
Base-Backbone interact. energy: -0.186
local terms energy: -185.439942
where:
bonds (distance) C4'-P energy: -30.905
bonds (distance) P-C4' energy: -33.468
flat angles C4'-P-C4' energy: -43.490
flat angles P-C4'-P energy: -20.862
tors. eta vs tors. theta energy: -56.715
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: 5, replica: 2
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -666.016101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.016101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.400084 (E_RNA)
where:
Base-Base interactions energy: -479.823
where: short stacking energy: -192.471
Base-Backbone interact. energy: -0.426
local terms energy: -186.151352
where:
bonds (distance) C4'-P energy: -27.604
bonds (distance) P-C4' energy: -37.546
flat angles C4'-P-C4' energy: -38.265
flat angles P-C4'-P energy: -33.007
tors. eta vs tors. theta energy: -49.729
Dist. restrs. and SS energy: 0.384 (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: 7
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -660.437880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.437880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.993643 (E_RNA)
where:
Base-Base interactions energy: -469.461
where: short stacking energy: -196.227
Base-Backbone interact. energy: -0.105
local terms energy: -191.427081
where:
bonds (distance) C4'-P energy: -28.365
bonds (distance) P-C4' energy: -35.622
flat angles C4'-P-C4' energy: -45.205
flat angles P-C4'-P energy: -25.523
tors. eta vs tors. theta energy: -56.713
Dist. restrs. and SS energy: 0.556 (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: 3
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -633.381756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.381756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.834757 (E_RNA)
where:
Base-Base interactions energy: -456.633
where: short stacking energy: -184.438
Base-Backbone interact. energy: -0.609
local terms energy: -176.593158
where:
bonds (distance) C4'-P energy: -38.296
bonds (distance) P-C4' energy: -33.586
flat angles C4'-P-C4' energy: -32.387
flat angles P-C4'-P energy: -25.056
tors. eta vs tors. theta energy: -47.268
Dist. restrs. and SS energy: 0.453 (S_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: 48
Temperature: 1.250000
Total energy: -628.700089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.700089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.971968 (E_RNA)
where:
Base-Base interactions energy: -463.030
where: short stacking energy: -183.169
Base-Backbone interact. energy: -1.369
local terms energy: -164.572355
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -28.813
flat angles C4'-P-C4' energy: -37.134
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -48.513
Dist. restrs. and SS energy: 0.272 (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: 48
Temperature: 1.300000
Total energy: -612.706978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.706978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.245017 (E_RNA)
where:
Base-Base interactions energy: -429.811
where: short stacking energy: -173.705
Base-Backbone interact. energy: -1.228
local terms energy: -183.205491
where:
bonds (distance) C4'-P energy: -32.214
bonds (distance) P-C4' energy: -31.678
flat angles C4'-P-C4' energy: -43.130
flat angles P-C4'-P energy: -24.221
tors. eta vs tors. theta energy: -51.962
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: 10, replica: 5
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -595.389143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.389143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.900266 (E_RNA)
where:
Base-Base interactions energy: -422.045
where: short stacking energy: -169.762
Base-Backbone interact. energy: -0.233
local terms energy: -173.622100
where:
bonds (distance) C4'-P energy: -32.753
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -38.227
flat angles P-C4'-P energy: -27.228
tors. eta vs tors. theta energy: -44.131
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -726.588132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.588132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.888109 (E_RNA)
where:
Base-Base interactions energy: -521.050
where: short stacking energy: -218.300
Base-Backbone interact. energy: -1.109
local terms energy: -204.728869
where:
bonds (distance) C4'-P energy: -40.454
bonds (distance) P-C4' energy: -39.688
flat angles C4'-P-C4' energy: -38.513
flat angles P-C4'-P energy: -27.540
tors. eta vs tors. theta energy: -58.533
Dist. restrs. and SS energy: 0.300 (S_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: 49
Temperature: 0.950000
Total energy: -710.093196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.093196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.268131 (E_RNA)
where:
Base-Base interactions energy: -506.994
where: short stacking energy: -209.996
Base-Backbone interact. energy: 3.389
local terms energy: -206.663833
where:
bonds (distance) C4'-P energy: -35.171
bonds (distance) P-C4' energy: -34.479
flat angles C4'-P-C4' energy: -44.671
flat angles P-C4'-P energy: -35.491
tors. eta vs tors. theta energy: -56.851
Dist. restrs. and SS energy: 0.175 (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: 4
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -697.812721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.812721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.110423 (E_RNA)
where:
Base-Base interactions energy: -494.596
where: short stacking energy: -208.984
Base-Backbone interact. energy: -0.455
local terms energy: -203.059117
where:
bonds (distance) C4'-P energy: -39.435
bonds (distance) P-C4' energy: -34.214
flat angles C4'-P-C4' energy: -43.075
flat angles P-C4'-P energy: -27.966
tors. eta vs tors. theta energy: -58.369
Dist. restrs. and SS energy: 0.298 (S_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: 49
Temperature: 1.050000
Total energy: -669.020288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.020288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.964765 (E_RNA)
where:
Base-Base interactions energy: -475.888
where: short stacking energy: -191.312
Base-Backbone interact. energy: 1.341
local terms energy: -195.417510
where:
bonds (distance) C4'-P energy: -35.766
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -44.741
flat angles P-C4'-P energy: -28.536
tors. eta vs tors. theta energy: -55.361
Dist. restrs. and SS energy: 0.944 (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: 2
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -669.973525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.973525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.033410 (E_RNA)
where:
Base-Base interactions energy: -478.599
where: short stacking energy: -185.532
Base-Backbone interact. energy: -0.229
local terms energy: -191.206284
where:
bonds (distance) C4'-P energy: -34.111
bonds (distance) P-C4' energy: -32.059
flat angles C4'-P-C4' energy: -45.641
flat angles P-C4'-P energy: -24.786
tors. eta vs tors. theta energy: -54.608
Dist. restrs. and SS energy: 0.060 (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: 3
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -649.814834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.814834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.035199 (E_RNA)
where:
Base-Base interactions energy: -464.181
where: short stacking energy: -186.827
Base-Backbone interact. energy: -1.000
local terms energy: -184.854738
where:
bonds (distance) C4'-P energy: -34.159
bonds (distance) P-C4' energy: -38.953
flat angles C4'-P-C4' energy: -39.757
flat angles P-C4'-P energy: -27.816
tors. eta vs tors. theta energy: -44.169
Dist. restrs. and SS energy: 0.220 (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: 7
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -639.693009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.693009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.384548 (E_RNA)
where:
Base-Base interactions energy: -456.483
where: short stacking energy: -183.044
Base-Backbone interact. energy: -0.603
local terms energy: -183.298099
where:
bonds (distance) C4'-P energy: -31.234
bonds (distance) P-C4' energy: -38.312
flat angles C4'-P-C4' energy: -39.494
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -52.232
Dist. restrs. and SS energy: 0.692 (S_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: 49
Temperature: 1.250000
Total energy: -623.898166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.898166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.269156 (E_RNA)
where:
Base-Base interactions energy: -448.430
where: short stacking energy: -183.084
Base-Backbone interact. energy: -0.188
local terms energy: -175.650680
where:
bonds (distance) C4'-P energy: -32.899
bonds (distance) P-C4' energy: -26.865
flat angles C4'-P-C4' energy: -36.489
flat angles P-C4'-P energy: -26.014
tors. eta vs tors. theta energy: -53.383
Dist. restrs. and SS energy: 0.371 (S_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: 49
Temperature: 1.300000
Total energy: -612.101040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.101040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.593989 (E_RNA)
where:
Base-Base interactions energy: -436.469
where: short stacking energy: -175.737
Base-Backbone interact. energy: -0.287
local terms energy: -175.837428
where:
bonds (distance) C4'-P energy: -24.851
bonds (distance) P-C4' energy: -35.960
flat angles C4'-P-C4' energy: -36.943
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -53.970
Dist. restrs. and SS energy: 0.493 (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: 5
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -595.621236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.621236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.151035 (E_RNA)
where:
Base-Base interactions energy: -415.253
where: short stacking energy: -174.866
Base-Backbone interact. energy: -0.419
local terms energy: -181.478511
where:
bonds (distance) C4'-P energy: -35.285
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -42.096
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -51.291
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: 1, replica: 6
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -731.643532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.643532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.853430 (E_RNA)
where:
Base-Base interactions energy: -512.272
where: short stacking energy: -211.092
Base-Backbone interact. energy: -0.938
local terms energy: -218.643188
where:
bonds (distance) C4'-P energy: -41.347
bonds (distance) P-C4' energy: -37.972
flat angles C4'-P-C4' energy: -48.005
flat angles P-C4'-P energy: -32.749
tors. eta vs tors. theta energy: -58.570
Dist. restrs. and SS energy: 0.210 (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: 8
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -713.811941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.811941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.248491 (E_RNA)
where:
Base-Base interactions energy: -514.078
where: short stacking energy: -212.444
Base-Backbone interact. energy: -1.226
local terms energy: -198.944962
where:
bonds (distance) C4'-P energy: -36.863
bonds (distance) P-C4' energy: -36.473
flat angles C4'-P-C4' energy: -42.037
flat angles P-C4'-P energy: -29.327
tors. eta vs tors. theta energy: -54.245
Dist. restrs. and SS energy: 0.437 (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: 4
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -675.373887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.373887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.689809 (E_RNA)
where:
Base-Base interactions energy: -476.713
where: short stacking energy: -200.598
Base-Backbone interact. energy: -0.946
local terms energy: -198.030435
where:
bonds (distance) C4'-P energy: -30.128
bonds (distance) P-C4' energy: -42.699
flat angles C4'-P-C4' energy: -38.985
flat angles P-C4'-P energy: -33.651
tors. eta vs tors. theta energy: -52.568
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -679.637635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.637635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.837954 (E_RNA)
where:
Base-Base interactions energy: -481.656
where: short stacking energy: -193.511
Base-Backbone interact. energy: 0.223
local terms energy: -198.405668
where:
bonds (distance) C4'-P energy: -37.622
bonds (distance) P-C4' energy: -32.492
flat angles C4'-P-C4' energy: -40.995
flat angles P-C4'-P energy: -31.651
tors. eta vs tors. theta energy: -55.645
Dist. restrs. and SS energy: 0.200 (S_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: 50
Temperature: 1.100000
Total energy: -648.371915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.371915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.484234 (E_RNA)
where:
Base-Base interactions energy: -472.600
where: short stacking energy: -190.548
Base-Backbone interact. energy: -0.781
local terms energy: -175.103209
where:
bonds (distance) C4'-P energy: -30.253
bonds (distance) P-C4' energy: -29.705
flat angles C4'-P-C4' energy: -43.001
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -49.452
Dist. restrs. and SS energy: 0.112 (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: 2
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -673.399196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.399196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.975036 (E_RNA)
where:
Base-Base interactions energy: -484.989
where: short stacking energy: -201.222
Base-Backbone interact. energy: -0.223
local terms energy: -188.763510
where:
bonds (distance) C4'-P energy: -33.169
bonds (distance) P-C4' energy: -25.993
flat angles C4'-P-C4' energy: -40.342
flat angles P-C4'-P energy: -29.830
tors. eta vs tors. theta energy: -59.430
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -644.337932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.337932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.403978 (E_RNA)
where:
Base-Base interactions energy: -455.387
where: short stacking energy: -195.047
Base-Backbone interact. energy: -0.242
local terms energy: -189.774976
where:
bonds (distance) C4'-P energy: -26.261
bonds (distance) P-C4' energy: -36.144
flat angles C4'-P-C4' energy: -42.336
flat angles P-C4'-P energy: -25.951
tors. eta vs tors. theta energy: -59.083
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -633.412371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.412371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.746078 (E_RNA)
where:
Base-Base interactions energy: -445.838
where: short stacking energy: -177.749
Base-Backbone interact. energy: -0.119
local terms energy: -187.789147
where:
bonds (distance) C4'-P energy: -35.237
bonds (distance) P-C4' energy: -32.588
flat angles C4'-P-C4' energy: -41.153
flat angles P-C4'-P energy: -25.745
tors. eta vs tors. theta energy: -53.065
Dist. restrs. and SS energy: 0.334 (S_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: 50
Temperature: 1.300000
Total energy: -604.469116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.469116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.098743 (E_RNA)
where:
Base-Base interactions energy: -424.979
where: short stacking energy: -167.196
Base-Backbone interact. energy: -0.645
local terms energy: -179.474369
where:
bonds (distance) C4'-P energy: -27.570
bonds (distance) P-C4' energy: -35.180
flat angles C4'-P-C4' energy: -39.356
flat angles P-C4'-P energy: -26.806
tors. eta vs tors. theta energy: -50.562
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -609.693729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.693729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.475104 (E_RNA)
where:
Base-Base interactions energy: -434.574
where: short stacking energy: -185.285
Base-Backbone interact. energy: 0.253
local terms energy: -176.154186
where:
bonds (distance) C4'-P energy: -33.654
bonds (distance) P-C4' energy: -31.886
flat angles C4'-P-C4' energy: -29.656
flat angles P-C4'-P energy: -24.669
tors. eta vs tors. theta energy: -56.290
Dist. restrs. and SS energy: 0.781 (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: 51
Temperature: 0.900000
Total energy: -729.760780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.760780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.884995 (E_RNA)
where:
Base-Base interactions energy: -516.180
where: short stacking energy: -218.482
Base-Backbone interact. energy: -0.613
local terms energy: -213.092043
where:
bonds (distance) C4'-P energy: -40.394
bonds (distance) P-C4' energy: -37.517
flat angles C4'-P-C4' energy: -46.324
flat angles P-C4'-P energy: -31.016
tors. eta vs tors. theta energy: -57.842
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -713.450777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.450777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.931243 (E_RNA)
where:
Base-Base interactions energy: -513.728
where: short stacking energy: -211.263
Base-Backbone interact. energy: 0.771
local terms energy: -200.973876
where:
bonds (distance) C4'-P energy: -33.191
bonds (distance) P-C4' energy: -40.316
flat angles C4'-P-C4' energy: -40.247
flat angles P-C4'-P energy: -28.400
tors. eta vs tors. theta energy: -58.819
Dist. restrs. and SS energy: 0.480 (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: 4
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -684.462661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.462661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.720022 (E_RNA)
where:
Base-Base interactions energy: -481.056
where: short stacking energy: -199.018
Base-Backbone interact. energy: -1.149
local terms energy: -202.514738
where:
bonds (distance) C4'-P energy: -35.127
bonds (distance) P-C4' energy: -39.540
flat angles C4'-P-C4' energy: -45.148
flat angles P-C4'-P energy: -25.658
tors. eta vs tors. theta energy: -57.042
Dist. restrs. and SS energy: 0.257 (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: 9
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -676.258498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.258498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.362069 (E_RNA)
where:
Base-Base interactions energy: -485.701
where: short stacking energy: -202.371
Base-Backbone interact. energy: -1.258
local terms energy: -190.403004
where:
bonds (distance) C4'-P energy: -26.483
bonds (distance) P-C4' energy: -37.726
flat angles C4'-P-C4' energy: -38.658
flat angles P-C4'-P energy: -32.798
tors. eta vs tors. theta energy: -54.738
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -656.943864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.943864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.614469 (E_RNA)
where:
Base-Base interactions energy: -472.877
where: short stacking energy: -194.137
Base-Backbone interact. energy: -1.985
local terms energy: -182.752438
where:
bonds (distance) C4'-P energy: -29.524
bonds (distance) P-C4' energy: -26.782
flat angles C4'-P-C4' energy: -40.406
flat angles P-C4'-P energy: -27.865
tors. eta vs tors. theta energy: -58.175
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -645.017958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.017958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.081248 (E_RNA)
where:
Base-Base interactions energy: -477.529
where: short stacking energy: -196.630
Base-Backbone interact. energy: -1.678
local terms energy: -165.874317
where:
bonds (distance) C4'-P energy: -29.138
bonds (distance) P-C4' energy: -20.125
flat angles C4'-P-C4' energy: -39.278
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -52.937
Dist. restrs. and SS energy: 0.063 (S_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: 51
Temperature: 1.200000
Total energy: -641.626845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.626845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.147785 (E_RNA)
where:
Base-Base interactions energy: -458.385
where: short stacking energy: -184.418
Base-Backbone interact. energy: -0.320
local terms energy: -183.443542
where:
bonds (distance) C4'-P energy: -34.419
bonds (distance) P-C4' energy: -38.210
flat angles C4'-P-C4' energy: -33.673
flat angles P-C4'-P energy: -25.565
tors. eta vs tors. theta energy: -51.576
Dist. restrs. and SS energy: 0.521 (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: 51
Temperature: 1.250000
Total energy: -618.322017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.322017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.727955 (E_RNA)
where:
Base-Base interactions energy: -437.514
where: short stacking energy: -173.917
Base-Backbone interact. energy: 1.010
local terms energy: -182.223838
where:
bonds (distance) C4'-P energy: -22.841
bonds (distance) P-C4' energy: -35.381
flat angles C4'-P-C4' energy: -41.940
flat angles P-C4'-P energy: -32.964
tors. eta vs tors. theta energy: -49.097
Dist. restrs. and SS energy: 0.406 (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: 1
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -615.261771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.261771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.066099 (E_RNA)
where:
Base-Base interactions energy: -458.027
where: short stacking energy: -188.600
Base-Backbone interact. energy: 0.611
local terms energy: -158.650495
where:
bonds (distance) C4'-P energy: -20.632
bonds (distance) P-C4' energy: -24.301
flat angles C4'-P-C4' energy: -40.935
flat angles P-C4'-P energy: -22.751
tors. eta vs tors. theta energy: -50.031
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -604.461344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.461344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.647577 (E_RNA)
where:
Base-Base interactions energy: -432.364
where: short stacking energy: -177.809
Base-Backbone interact. energy: -0.179
local terms energy: -173.104165
where:
bonds (distance) C4'-P energy: -25.300
bonds (distance) P-C4' energy: -29.539
flat angles C4'-P-C4' energy: -42.112
flat angles P-C4'-P energy: -27.833
tors. eta vs tors. theta energy: -48.320
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -713.020691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.020691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.152136 (E_RNA)
where:
Base-Base interactions energy: -505.088
where: short stacking energy: -203.998
Base-Backbone interact. energy: -0.013
local terms energy: -208.051762
where:
bonds (distance) C4'-P energy: -44.140
bonds (distance) P-C4' energy: -38.854
flat angles C4'-P-C4' energy: -37.514
flat angles P-C4'-P energy: -32.500
tors. eta vs tors. theta energy: -55.043
Dist. restrs. and SS energy: 0.131 (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: 52
Temperature: 0.950000
Total energy: -727.482062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.482062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.885272 (E_RNA)
where:
Base-Base interactions energy: -534.596
where: short stacking energy: -213.425
Base-Backbone interact. energy: 0.385
local terms energy: -193.673747
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -38.926
flat angles C4'-P-C4' energy: -38.372
flat angles P-C4'-P energy: -27.377
tors. eta vs tors. theta energy: -58.007
Dist. restrs. and SS energy: 0.403 (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: 9
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -704.482874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.482874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.469947 (E_RNA)
where:
Base-Base interactions energy: -503.933
where: short stacking energy: -205.227
Base-Backbone interact. energy: -0.152
local terms energy: -201.384770
where:
bonds (distance) C4'-P energy: -31.070
bonds (distance) P-C4' energy: -39.745
flat angles C4'-P-C4' energy: -42.892
flat angles P-C4'-P energy: -32.263
tors. eta vs tors. theta energy: -55.416
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -685.703124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.703124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.973094 (E_RNA)
where:
Base-Base interactions energy: -482.087
where: short stacking energy: -203.349
Base-Backbone interact. energy: -0.063
local terms energy: -203.823612
where:
bonds (distance) C4'-P energy: -37.721
bonds (distance) P-C4' energy: -37.323
flat angles C4'-P-C4' energy: -38.840
flat angles P-C4'-P energy: -31.959
tors. eta vs tors. theta energy: -57.981
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -655.603837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.603837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.221737 (E_RNA)
where:
Base-Base interactions energy: -465.535
where: short stacking energy: -193.964
Base-Backbone interact. energy: 1.241
local terms energy: -191.928188
where:
bonds (distance) C4'-P energy: -37.725
bonds (distance) P-C4' energy: -41.996
flat angles C4'-P-C4' energy: -34.720
flat angles P-C4'-P energy: -26.564
tors. eta vs tors. theta energy: -50.923
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -649.998732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.998732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.471785 (E_RNA)
where:
Base-Base interactions energy: -470.977
where: short stacking energy: -194.236
Base-Backbone interact. energy: -0.535
local terms energy: -178.959959
where:
bonds (distance) C4'-P energy: -29.642
bonds (distance) P-C4' energy: -35.504
flat angles C4'-P-C4' energy: -33.170
flat angles P-C4'-P energy: -25.627
tors. eta vs tors. theta energy: -55.018
Dist. restrs. and SS energy: 0.473 (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: 2
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -637.310082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.310082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.002986 (E_RNA)
where:
Base-Base interactions energy: -457.946
where: short stacking energy: -184.941
Base-Backbone interact. energy: 0.019
local terms energy: -180.075457
where:
bonds (distance) C4'-P energy: -28.399
bonds (distance) P-C4' energy: -29.051
flat angles C4'-P-C4' energy: -44.803
flat angles P-C4'-P energy: -28.248
tors. eta vs tors. theta energy: -49.574
Dist. restrs. and SS energy: 0.693 (S_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: 52
Temperature: 1.250000
Total energy: -627.274234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.274234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.520603 (E_RNA)
where:
Base-Base interactions energy: -446.273
where: short stacking energy: -184.946
Base-Backbone interact. energy: -0.048
local terms energy: -181.199563
where:
bonds (distance) C4'-P energy: -28.320
bonds (distance) P-C4' energy: -36.396
flat angles C4'-P-C4' energy: -40.934
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -51.099
Dist. restrs. and SS energy: 0.246 (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: 5
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -626.893401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.893401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.482309 (E_RNA)
where:
Base-Base interactions energy: -468.563
where: short stacking energy: -183.669
Base-Backbone interact. energy: -0.577
local terms energy: -158.342065
where:
bonds (distance) C4'-P energy: -29.285
bonds (distance) P-C4' energy: -24.981
flat angles C4'-P-C4' energy: -35.302
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -49.378
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -599.092282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.092282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.709183 (E_RNA)
where:
Base-Base interactions energy: -437.635
where: short stacking energy: -171.559
Base-Backbone interact. energy: -2.234
local terms energy: -159.840802
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -33.020
flat angles C4'-P-C4' energy: -36.702
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -41.042
Dist. restrs. and SS energy: 0.617 (S_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: -714.198428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.198428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.355609 (E_RNA)
where:
Base-Base interactions energy: -497.069
where: short stacking energy: -212.362
Base-Backbone interact. energy: -1.021
local terms energy: -216.266374
where:
bonds (distance) C4'-P energy: -44.041
bonds (distance) P-C4' energy: -42.485
flat angles C4'-P-C4' energy: -44.809
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -58.027
Dist. restrs. and SS energy: 0.157 (S_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: 53
Temperature: 0.950000
Total energy: -711.830829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.830829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.962090 (E_RNA)
where:
Base-Base interactions energy: -514.817
where: short stacking energy: -211.642
Base-Backbone interact. energy: -0.056
local terms energy: -197.088795
where:
bonds (distance) C4'-P energy: -39.551
bonds (distance) P-C4' energy: -33.523
flat angles C4'-P-C4' energy: -38.604
flat angles P-C4'-P energy: -25.983
tors. eta vs tors. theta energy: -59.427
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -717.874206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.874206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.340443 (E_RNA)
where:
Base-Base interactions energy: -523.844
where: short stacking energy: -218.705
Base-Backbone interact. energy: -1.520
local terms energy: -192.976215
where:
bonds (distance) C4'-P energy: -30.850
bonds (distance) P-C4' energy: -38.461
flat angles C4'-P-C4' energy: -43.596
flat angles P-C4'-P energy: -24.103
tors. eta vs tors. theta energy: -55.967
Dist. restrs. and SS energy: 0.466 (S_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: 53
Temperature: 1.050000
Total energy: -681.461206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.461206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.644692 (E_RNA)
where:
Base-Base interactions energy: -487.186
where: short stacking energy: -202.094
Base-Backbone interact. energy: -0.945
local terms energy: -193.513128
where:
bonds (distance) C4'-P energy: -33.561
bonds (distance) P-C4' energy: -40.723
flat angles C4'-P-C4' energy: -40.601
flat angles P-C4'-P energy: -26.165
tors. eta vs tors. theta energy: -52.464
Dist. restrs. and SS energy: 0.183 (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: 4
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -658.973637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.973637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.683024 (E_RNA)
where:
Base-Base interactions energy: -473.627
where: short stacking energy: -205.284
Base-Backbone interact. energy: -0.361
local terms energy: -185.694729
where:
bonds (distance) C4'-P energy: -38.593
bonds (distance) P-C4' energy: -35.131
flat angles C4'-P-C4' energy: -31.444
flat angles P-C4'-P energy: -26.091
tors. eta vs tors. theta energy: -54.436
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -640.466825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.466825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.994902 (E_RNA)
where:
Base-Base interactions energy: -462.026
where: short stacking energy: -195.276
Base-Backbone interact. energy: -0.340
local terms energy: -178.628907
where:
bonds (distance) C4'-P energy: -37.279
bonds (distance) P-C4' energy: -27.614
flat angles C4'-P-C4' energy: -38.915
flat angles P-C4'-P energy: -27.952
tors. eta vs tors. theta energy: -46.869
Dist. restrs. and SS energy: 0.528 (S_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: -641.338492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.338492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.852069 (E_RNA)
where:
Base-Base interactions energy: -465.811
where: short stacking energy: -181.766
Base-Backbone interact. energy: -0.669
local terms energy: -175.372380
where:
bonds (distance) C4'-P energy: -26.899
bonds (distance) P-C4' energy: -37.000
flat angles C4'-P-C4' energy: -33.010
flat angles P-C4'-P energy: -30.400
tors. eta vs tors. theta energy: -48.063
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -623.546108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.546108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.015964 (E_RNA)
where:
Base-Base interactions energy: -448.830
where: short stacking energy: -177.780
Base-Backbone interact. energy: -0.155
local terms energy: -175.031484
where:
bonds (distance) C4'-P energy: -32.960
bonds (distance) P-C4' energy: -31.261
flat angles C4'-P-C4' energy: -35.313
flat angles P-C4'-P energy: -29.387
tors. eta vs tors. theta energy: -46.111
Dist. restrs. and SS energy: 0.470 (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: 10
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -612.617521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.617521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.840582 (E_RNA)
where:
Base-Base interactions energy: -440.383
where: short stacking energy: -166.896
Base-Backbone interact. energy: -0.261
local terms energy: -172.196939
where:
bonds (distance) C4'-P energy: -31.720
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -38.806
flat angles P-C4'-P energy: -24.355
tors. eta vs tors. theta energy: -43.888
Dist. restrs. and SS energy: 0.223 (S_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: 53
Temperature: 1.350000
Total energy: -616.179288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.179288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.638253 (E_RNA)
where:
Base-Base interactions energy: -439.857
where: short stacking energy: -180.102
Base-Backbone interact. energy: -0.893
local terms energy: -175.888724
where:
bonds (distance) C4'-P energy: -34.102
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -37.354
flat angles P-C4'-P energy: -27.999
tors. eta vs tors. theta energy: -47.718
Dist. restrs. and SS energy: 0.459 (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: 6
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -723.865849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.865849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.158290 (E_RNA)
where:
Base-Base interactions energy: -511.511
where: short stacking energy: -216.168
Base-Backbone interact. energy: -0.620
local terms energy: -212.027577
where:
bonds (distance) C4'-P energy: -41.517
bonds (distance) P-C4' energy: -39.342
flat angles C4'-P-C4' energy: -42.397
flat angles P-C4'-P energy: -32.117
tors. eta vs tors. theta energy: -56.655
Dist. restrs. and SS energy: 0.292 (S_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: 54
Temperature: 0.950000
Total energy: -712.730730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.730730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.897663 (E_RNA)
where:
Base-Base interactions energy: -496.318
where: short stacking energy: -197.639
Base-Backbone interact. energy: -0.040
local terms energy: -216.539214
where:
bonds (distance) C4'-P energy: -39.986
bonds (distance) P-C4' energy: -46.076
flat angles C4'-P-C4' energy: -42.073
flat angles P-C4'-P energy: -31.258
tors. eta vs tors. theta energy: -57.145
Dist. restrs. and SS energy: 0.167 (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: 8
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -723.925263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.925263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.693917 (E_RNA)
where:
Base-Base interactions energy: -518.116
where: short stacking energy: -215.333
Base-Backbone interact. energy: -2.635
local terms energy: -203.942249
where:
bonds (distance) C4'-P energy: -33.758
bonds (distance) P-C4' energy: -36.275
flat angles C4'-P-C4' energy: -47.087
flat angles P-C4'-P energy: -27.870
tors. eta vs tors. theta energy: -58.953
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -696.193757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.193757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.495054 (E_RNA)
where:
Base-Base interactions energy: -498.670
where: short stacking energy: -213.687
Base-Backbone interact. energy: -0.006
local terms energy: -197.819488
where:
bonds (distance) C4'-P energy: -35.279
bonds (distance) P-C4' energy: -38.541
flat angles C4'-P-C4' energy: -36.906
flat angles P-C4'-P energy: -27.612
tors. eta vs tors. theta energy: -59.481
Dist. restrs. and SS energy: 0.301 (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: 2
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -666.101546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.101546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.250556 (E_RNA)
where:
Base-Base interactions energy: -476.279
where: short stacking energy: -198.577
Base-Backbone interact. energy: -0.386
local terms energy: -189.585688
where:
bonds (distance) C4'-P energy: -29.893
bonds (distance) P-C4' energy: -36.018
flat angles C4'-P-C4' energy: -38.755
flat angles P-C4'-P energy: -28.861
tors. eta vs tors. theta energy: -56.058
Dist. restrs. and SS energy: 0.149 (S_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: 54
Temperature: 1.150000
Total energy: -641.656742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.656742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.031932 (E_RNA)
where:
Base-Base interactions energy: -459.493
where: short stacking energy: -187.112
Base-Backbone interact. energy: -0.867
local terms energy: -181.672107
where:
bonds (distance) C4'-P energy: -34.905
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -38.144
flat angles P-C4'-P energy: -26.403
tors. eta vs tors. theta energy: -52.289
Dist. restrs. and SS energy: 0.375 (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: 5
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -636.615072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.615072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.463021 (E_RNA)
where:
Base-Base interactions energy: -438.968
where: short stacking energy: -187.053
Base-Backbone interact. energy: -1.273
local terms energy: -197.222010
where:
bonds (distance) C4'-P energy: -36.642
bonds (distance) P-C4' energy: -39.211
flat angles C4'-P-C4' energy: -44.175
flat angles P-C4'-P energy: -24.419
tors. eta vs tors. theta energy: -52.776
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -635.528578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.528578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.000702 (E_RNA)
where:
Base-Base interactions energy: -456.819
where: short stacking energy: -183.156
Base-Backbone interact. energy: -0.432
local terms energy: -178.750267
where:
bonds (distance) C4'-P energy: -30.319
bonds (distance) P-C4' energy: -34.815
flat angles C4'-P-C4' energy: -37.058
flat angles P-C4'-P energy: -21.433
tors. eta vs tors. theta energy: -55.125
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -631.341610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.341610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.601740 (E_RNA)
where:
Base-Base interactions energy: -452.515
where: short stacking energy: -174.788
Base-Backbone interact. energy: -0.278
local terms energy: -178.808621
where:
bonds (distance) C4'-P energy: -34.189
bonds (distance) P-C4' energy: -33.322
flat angles C4'-P-C4' energy: -40.031
flat angles P-C4'-P energy: -17.541
tors. eta vs tors. theta energy: -53.726
Dist. restrs. and SS energy: 0.260 (S_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: 54
Temperature: 1.350000
Total energy: -612.238182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.238182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.697138 (E_RNA)
where:
Base-Base interactions energy: -444.950
where: short stacking energy: -189.330
Base-Backbone interact. energy: -1.328
local terms energy: -166.419127
where:
bonds (distance) C4'-P energy: -29.910
bonds (distance) P-C4' energy: -24.806
flat angles C4'-P-C4' energy: -37.479
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -52.972
Dist. restrs. and SS energy: 0.459 (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: 6
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -730.856160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.856160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.140265 (E_RNA)
where:
Base-Base interactions energy: -522.553
where: short stacking energy: -211.448
Base-Backbone interact. energy: 1.420
local terms energy: -210.007880
where:
bonds (distance) C4'-P energy: -38.283
bonds (distance) P-C4' energy: -39.954
flat angles C4'-P-C4' energy: -40.375
flat angles P-C4'-P energy: -33.128
tors. eta vs tors. theta energy: -58.268
Dist. restrs. and SS energy: 0.284 (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: 8
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -724.230313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.230313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.671492 (E_RNA)
where:
Base-Base interactions energy: -525.070
where: short stacking energy: -219.604
Base-Backbone interact. energy: -1.292
local terms energy: -198.309133
where:
bonds (distance) C4'-P energy: -34.105
bonds (distance) P-C4' energy: -43.354
flat angles C4'-P-C4' energy: -41.550
flat angles P-C4'-P energy: -26.241
tors. eta vs tors. theta energy: -53.060
Dist. restrs. and SS energy: 0.441 (S_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: 55
Temperature: 1.000000
Total energy: -694.981441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.981441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.283108 (E_RNA)
where:
Base-Base interactions energy: -495.176
where: short stacking energy: -199.525
Base-Backbone interact. energy: -0.425
local terms energy: -199.681835
where:
bonds (distance) C4'-P energy: -39.393
bonds (distance) P-C4' energy: -37.426
flat angles C4'-P-C4' energy: -42.176
flat angles P-C4'-P energy: -28.624
tors. eta vs tors. theta energy: -52.063
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -695.896002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.896002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.103770 (E_RNA)
where:
Base-Base interactions energy: -499.016
where: short stacking energy: -214.933
Base-Backbone interact. energy: -0.160
local terms energy: -196.927395
where:
bonds (distance) C4'-P energy: -37.143
bonds (distance) P-C4' energy: -35.851
flat angles C4'-P-C4' energy: -42.177
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -57.346
Dist. restrs. and SS energy: 0.208 (S_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: 55
Temperature: 1.100000
Total energy: -658.779119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.779119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.340739 (E_RNA)
where:
Base-Base interactions energy: -460.598
where: short stacking energy: -187.681
Base-Backbone interact. energy: 0.520
local terms energy: -199.262869
where:
bonds (distance) C4'-P energy: -38.671
bonds (distance) P-C4' energy: -39.029
flat angles C4'-P-C4' energy: -40.760
flat angles P-C4'-P energy: -26.226
tors. eta vs tors. theta energy: -54.576
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -648.974257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.974257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.452975 (E_RNA)
where:
Base-Base interactions energy: -458.912
where: short stacking energy: -193.459
Base-Backbone interact. energy: 0.124
local terms energy: -190.664789
where:
bonds (distance) C4'-P energy: -35.853
bonds (distance) P-C4' energy: -34.700
flat angles C4'-P-C4' energy: -32.836
flat angles P-C4'-P energy: -29.568
tors. eta vs tors. theta energy: -57.709
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -645.189474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.189474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.353469 (E_RNA)
where:
Base-Base interactions energy: -472.431
where: short stacking energy: -187.525
Base-Backbone interact. energy: -0.366
local terms energy: -172.556763
where:
bonds (distance) C4'-P energy: -31.633
bonds (distance) P-C4' energy: -38.752
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -27.345
tors. eta vs tors. theta energy: -48.029
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -634.378137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.378137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.573108 (E_RNA)
where:
Base-Base interactions energy: -444.124
where: short stacking energy: -173.603
Base-Backbone interact. energy: -1.547
local terms energy: -188.902615
where:
bonds (distance) C4'-P energy: -38.544
bonds (distance) P-C4' energy: -33.279
flat angles C4'-P-C4' energy: -36.640
flat angles P-C4'-P energy: -27.695
tors. eta vs tors. theta energy: -52.745
Dist. restrs. and SS energy: 0.195 (S_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: -608.397982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.397982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.542060 (E_RNA)
where:
Base-Base interactions energy: -423.200
where: short stacking energy: -168.392
Base-Backbone interact. energy: -0.394
local terms energy: -184.948328
where:
bonds (distance) C4'-P energy: -40.013
bonds (distance) P-C4' energy: -36.785
flat angles C4'-P-C4' energy: -37.472
flat angles P-C4'-P energy: -20.476
tors. eta vs tors. theta energy: -50.201
Dist. restrs. and SS energy: 0.144 (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: 10
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -606.002599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.002599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.896761 (E_RNA)
where:
Base-Base interactions energy: -432.419
where: short stacking energy: -177.290
Base-Backbone interact. energy: -0.262
local terms energy: -174.216578
where:
bonds (distance) C4'-P energy: -24.100
bonds (distance) P-C4' energy: -36.923
flat angles C4'-P-C4' energy: -34.278
flat angles P-C4'-P energy: -30.063
tors. eta vs tors. theta energy: -48.853
Dist. restrs. and SS energy: 0.894 (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: 8
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -722.539778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.539778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.198978 (E_RNA)
where:
Base-Base interactions energy: -518.621
where: short stacking energy: -213.632
Base-Backbone interact. energy: -2.333
local terms energy: -202.245179
where:
bonds (distance) C4'-P energy: -41.930
bonds (distance) P-C4' energy: -33.788
flat angles C4'-P-C4' energy: -41.046
flat angles P-C4'-P energy: -29.302
tors. eta vs tors. theta energy: -56.179
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -703.551384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.551384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.847667 (E_RNA)
where:
Base-Base interactions energy: -506.026
where: short stacking energy: -216.176
Base-Backbone interact. energy: -0.233
local terms energy: -197.588597
where:
bonds (distance) C4'-P energy: -32.405
bonds (distance) P-C4' energy: -31.726
flat angles C4'-P-C4' energy: -43.796
flat angles P-C4'-P energy: -31.908
tors. eta vs tors. theta energy: -57.753
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -700.022653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.022653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.631786 (E_RNA)
where:
Base-Base interactions energy: -492.842
where: short stacking energy: -204.234
Base-Backbone interact. energy: -1.016
local terms energy: -206.773546
where:
bonds (distance) C4'-P energy: -42.159
bonds (distance) P-C4' energy: -40.761
flat angles C4'-P-C4' energy: -42.566
flat angles P-C4'-P energy: -27.466
tors. eta vs tors. theta energy: -53.822
Dist. restrs. and SS energy: 0.609 (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: 9
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -680.617609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.617609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.853536 (E_RNA)
where:
Base-Base interactions energy: -487.613
where: short stacking energy: -197.216
Base-Backbone interact. energy: -0.812
local terms energy: -192.429090
where:
bonds (distance) C4'-P energy: -37.146
bonds (distance) P-C4' energy: -41.541
flat angles C4'-P-C4' energy: -41.579
flat angles P-C4'-P energy: -21.455
tors. eta vs tors. theta energy: -50.709
Dist. restrs. and SS energy: 0.236 (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: 5
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -678.708299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.708299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.032189 (E_RNA)
where:
Base-Base interactions energy: -486.511
where: short stacking energy: -206.869
Base-Backbone interact. energy: -0.652
local terms energy: -191.868947
where:
bonds (distance) C4'-P energy: -33.971
bonds (distance) P-C4' energy: -35.902
flat angles C4'-P-C4' energy: -40.344
flat angles P-C4'-P energy: -26.322
tors. eta vs tors. theta energy: -55.329
Dist. restrs. and SS energy: 0.324 (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: 2
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -645.072555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.072555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.972562 (E_RNA)
where:
Base-Base interactions energy: -466.602
where: short stacking energy: -191.229
Base-Backbone interact. energy: 0.066
local terms energy: -179.436675
where:
bonds (distance) C4'-P energy: -31.968
bonds (distance) P-C4' energy: -35.757
flat angles C4'-P-C4' energy: -41.089
flat angles P-C4'-P energy: -20.094
tors. eta vs tors. theta energy: -50.528
Dist. restrs. and SS energy: 0.900 (S_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: 56
Temperature: 1.200000
Total energy: -653.980795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.980795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.320524 (E_RNA)
where:
Base-Base interactions energy: -470.162
where: short stacking energy: -195.310
Base-Backbone interact. energy: 0.244
local terms energy: -184.402111
where:
bonds (distance) C4'-P energy: -29.679
bonds (distance) P-C4' energy: -32.920
flat angles C4'-P-C4' energy: -39.909
flat angles P-C4'-P energy: -30.980
tors. eta vs tors. theta energy: -50.914
Dist. restrs. and SS energy: 0.340 (S_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: 56
Temperature: 1.250000
Total energy: -635.320411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.320411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.620555 (E_RNA)
where:
Base-Base interactions energy: -472.026
where: short stacking energy: -197.105
Base-Backbone interact. energy: -1.157
local terms energy: -162.437467
where:
bonds (distance) C4'-P energy: -22.261
bonds (distance) P-C4' energy: -28.788
flat angles C4'-P-C4' energy: -37.244
flat angles P-C4'-P energy: -22.938
tors. eta vs tors. theta energy: -51.207
Dist. restrs. and SS energy: 0.300 (S_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: 56
Temperature: 1.300000
Total energy: -618.420913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.420913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.990847 (E_RNA)
where:
Base-Base interactions energy: -444.794
where: short stacking energy: -172.388
Base-Backbone interact. energy: -0.228
local terms energy: -173.969016
where:
bonds (distance) C4'-P energy: -32.522
bonds (distance) P-C4' energy: -34.148
flat angles C4'-P-C4' energy: -42.325
flat angles P-C4'-P energy: -17.117
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -615.724681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.724681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.876630 (E_RNA)
where:
Base-Base interactions energy: -437.175
where: short stacking energy: -179.605
Base-Backbone interact. energy: -0.301
local terms energy: -178.400176
where:
bonds (distance) C4'-P energy: -33.014
bonds (distance) P-C4' energy: -33.947
flat angles C4'-P-C4' energy: -40.910
flat angles P-C4'-P energy: -23.036
tors. eta vs tors. theta energy: -47.493
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -733.395558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.395558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.143073 (E_RNA)
where:
Base-Base interactions energy: -525.128
where: short stacking energy: -217.467
Base-Backbone interact. energy: -0.747
local terms energy: -208.268005
where:
bonds (distance) C4'-P energy: -30.469
bonds (distance) P-C4' energy: -35.425
flat angles C4'-P-C4' energy: -49.369
flat angles P-C4'-P energy: -32.509
tors. eta vs tors. theta energy: -60.496
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -707.071669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.071669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.517696 (E_RNA)
where:
Base-Base interactions energy: -502.127
where: short stacking energy: -216.375
Base-Backbone interact. energy: -0.521
local terms energy: -204.869745
where:
bonds (distance) C4'-P energy: -33.657
bonds (distance) P-C4' energy: -40.897
flat angles C4'-P-C4' energy: -41.551
flat angles P-C4'-P energy: -29.108
tors. eta vs tors. theta energy: -59.656
Dist. restrs. and SS energy: 0.446 (S_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: 57
Temperature: 1.000000
Total energy: -676.945308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.945308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.396199 (E_RNA)
where:
Base-Base interactions energy: -486.828
where: short stacking energy: -209.357
Base-Backbone interact. energy: -0.955
local terms energy: -189.613853
where:
bonds (distance) C4'-P energy: -30.608
bonds (distance) P-C4' energy: -32.638
flat angles C4'-P-C4' energy: -42.771
flat angles P-C4'-P energy: -27.843
tors. eta vs tors. theta energy: -55.754
Dist. restrs. and SS energy: 0.451 (S_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: -683.976358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.976358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.092746 (E_RNA)
where:
Base-Base interactions energy: -496.793
where: short stacking energy: -205.475
Base-Backbone interact. energy: -0.381
local terms energy: -186.918442
where:
bonds (distance) C4'-P energy: -34.217
bonds (distance) P-C4' energy: -32.300
flat angles C4'-P-C4' energy: -37.664
flat angles P-C4'-P energy: -32.137
tors. eta vs tors. theta energy: -50.600
Dist. restrs. and SS energy: 0.116 (S_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: 57
Temperature: 1.100000
Total energy: -664.481936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.481936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.790151 (E_RNA)
where:
Base-Base interactions energy: -475.820
where: short stacking energy: -196.195
Base-Backbone interact. energy: -0.319
local terms energy: -188.651052
where:
bonds (distance) C4'-P energy: -38.343
bonds (distance) P-C4' energy: -36.992
flat angles C4'-P-C4' energy: -29.106
flat angles P-C4'-P energy: -31.755
tors. eta vs tors. theta energy: -52.456
Dist. restrs. and SS energy: 0.308 (S_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: 57
Temperature: 1.150000
Total energy: -651.059668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.059668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.541320 (E_RNA)
where:
Base-Base interactions energy: -469.936
where: short stacking energy: -186.586
Base-Backbone interact. energy: -1.409
local terms energy: -180.196075
where:
bonds (distance) C4'-P energy: -30.386
bonds (distance) P-C4' energy: -29.684
flat angles C4'-P-C4' energy: -41.571
flat angles P-C4'-P energy: -28.126
tors. eta vs tors. theta energy: -50.428
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -636.367337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.367337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.579400 (E_RNA)
where:
Base-Base interactions energy: -461.755
where: short stacking energy: -188.281
Base-Backbone interact. energy: -0.380
local terms energy: -174.444403
where:
bonds (distance) C4'-P energy: -31.744
bonds (distance) P-C4' energy: -39.007
flat angles C4'-P-C4' energy: -35.695
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -44.684
Dist. restrs. and SS energy: 0.212 (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: 10
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -629.157974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.157974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.491102 (E_RNA)
where:
Base-Base interactions energy: -444.066
where: short stacking energy: -176.441
Base-Backbone interact. energy: -0.076
local terms energy: -185.349084
where:
bonds (distance) C4'-P energy: -34.680
bonds (distance) P-C4' energy: -34.521
flat angles C4'-P-C4' energy: -35.132
flat angles P-C4'-P energy: -31.683
tors. eta vs tors. theta energy: -49.334
Dist. restrs. and SS energy: 0.333 (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: 4
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -612.806432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.806432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.406634 (E_RNA)
where:
Base-Base interactions energy: -438.246
where: short stacking energy: -179.740
Base-Backbone interact. energy: -2.314
local terms energy: -172.846645
where:
bonds (distance) C4'-P energy: -33.730
bonds (distance) P-C4' energy: -28.148
flat angles C4'-P-C4' energy: -35.732
flat angles P-C4'-P energy: -26.012
tors. eta vs tors. theta energy: -49.224
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -594.678559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.678559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.113750 (E_RNA)
where:
Base-Base interactions energy: -436.738
where: short stacking energy: -166.255
Base-Backbone interact. energy: -0.965
local terms energy: -157.411263
where:
bonds (distance) C4'-P energy: -33.846
bonds (distance) P-C4' energy: -35.161
flat angles C4'-P-C4' energy: -31.541
flat angles P-C4'-P energy: -14.133
tors. eta vs tors. theta energy: -42.731
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. 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: -726.152396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.152396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.925277 (E_RNA)
where:
Base-Base interactions energy: -515.850
where: short stacking energy: -207.974
Base-Backbone interact. energy: -0.401
local terms energy: -210.674404
where:
bonds (distance) C4'-P energy: -36.506
bonds (distance) P-C4' energy: -37.432
flat angles C4'-P-C4' energy: -45.773
flat angles P-C4'-P energy: -34.092
tors. eta vs tors. theta energy: -56.872
Dist. restrs. and SS energy: 0.773 (S_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: -700.539230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.539230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.658669 (E_RNA)
where:
Base-Base interactions energy: -497.319
where: short stacking energy: -206.359
Base-Backbone interact. energy: -0.109
local terms energy: -203.231065
where:
bonds (distance) C4'-P energy: -34.141
bonds (distance) P-C4' energy: -34.083
flat angles C4'-P-C4' energy: -47.595
flat angles P-C4'-P energy: -28.187
tors. eta vs tors. theta energy: -59.226
Dist. restrs. and SS energy: 0.119 (S_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: -687.449012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.449012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.942354 (E_RNA)
where:
Base-Base interactions energy: -492.411
where: short stacking energy: -202.657
Base-Backbone interact. energy: -0.548
local terms energy: -194.983908
where:
bonds (distance) C4'-P energy: -34.884
bonds (distance) P-C4' energy: -30.953
flat angles C4'-P-C4' energy: -43.969
flat angles P-C4'-P energy: -28.824
tors. eta vs tors. theta energy: -56.355
Dist. restrs. and SS energy: 0.493 (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: 58
Temperature: 1.050000
Total energy: -654.937248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.937248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.444919 (E_RNA)
where:
Base-Base interactions energy: -458.644
where: short stacking energy: -188.292
Base-Backbone interact. energy: -1.048
local terms energy: -195.753024
where:
bonds (distance) C4'-P energy: -30.769
bonds (distance) P-C4' energy: -36.202
flat angles C4'-P-C4' energy: -41.382
flat angles P-C4'-P energy: -34.439
tors. eta vs tors. theta energy: -52.962
Dist. restrs. and SS energy: 0.508 (S_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: -668.571580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.571580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.221716 (E_RNA)
where:
Base-Base interactions energy: -469.166
where: short stacking energy: -194.044
Base-Backbone interact. energy: -0.695
local terms energy: -199.360467
where:
bonds (distance) C4'-P energy: -37.104
bonds (distance) P-C4' energy: -34.547
flat angles C4'-P-C4' energy: -44.272
flat angles P-C4'-P energy: -28.757
tors. eta vs tors. theta energy: -54.680
Dist. restrs. and SS energy: 0.650 (S_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: 58
Temperature: 1.150000
Total energy: -651.499754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.499754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.863301 (E_RNA)
where:
Base-Base interactions energy: -454.365
where: short stacking energy: -192.040
Base-Backbone interact. energy: 0.076
local terms energy: -197.574239
where:
bonds (distance) C4'-P energy: -36.909
bonds (distance) P-C4' energy: -42.355
flat angles C4'-P-C4' energy: -44.084
flat angles P-C4'-P energy: -26.509
tors. eta vs tors. theta energy: -47.717
Dist. restrs. and SS energy: 0.364 (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: 2
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -647.101199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.101199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.895979 (E_RNA)
where:
Base-Base interactions energy: -457.749
where: short stacking energy: -195.469
Base-Backbone interact. energy: -0.340
local terms energy: -189.807335
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -39.467
flat angles C4'-P-C4' energy: -38.560
flat angles P-C4'-P energy: -30.074
tors. eta vs tors. theta energy: -53.804
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -628.224285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.224285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.970449 (E_RNA)
where:
Base-Base interactions energy: -448.495
where: short stacking energy: -182.514
Base-Backbone interact. energy: -0.097
local terms energy: -180.378457
where:
bonds (distance) C4'-P energy: -38.270
bonds (distance) P-C4' energy: -26.087
flat angles C4'-P-C4' energy: -41.291
flat angles P-C4'-P energy: -29.011
tors. eta vs tors. theta energy: -45.718
Dist. restrs. and SS energy: 0.746 (S_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: -620.532140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.532140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.640577 (E_RNA)
where:
Base-Base interactions energy: -455.681
where: short stacking energy: -182.633
Base-Backbone interact. energy: -0.468
local terms energy: -164.491977
where:
bonds (distance) C4'-P energy: -24.009
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -31.865
flat angles P-C4'-P energy: -28.586
tors. eta vs tors. theta energy: -49.217
Dist. restrs. and SS energy: 0.108 (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: 3
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -611.536447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.536447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.239264 (E_RNA)
where:
Base-Base interactions energy: -437.678
where: short stacking energy: -171.652
Base-Backbone interact. energy: -0.976
local terms energy: -173.585764
where:
bonds (distance) C4'-P energy: -32.480
bonds (distance) P-C4' energy: -32.863
flat angles C4'-P-C4' energy: -37.523
flat angles P-C4'-P energy: -22.638
tors. eta vs tors. theta energy: -48.081
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -736.215900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.215900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.376086 (E_RNA)
where:
Base-Base interactions energy: -531.782
where: short stacking energy: -210.361
Base-Backbone interact. energy: -1.494
local terms energy: -203.100183
where:
bonds (distance) C4'-P energy: -33.641
bonds (distance) P-C4' energy: -36.463
flat angles C4'-P-C4' energy: -44.150
flat angles P-C4'-P energy: -31.977
tors. eta vs tors. theta energy: -56.869
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -708.448555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.448555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.714187 (E_RNA)
where:
Base-Base interactions energy: -489.490
where: short stacking energy: -206.424
Base-Backbone interact. energy: -0.130
local terms energy: -219.094676
where:
bonds (distance) C4'-P energy: -39.092
bonds (distance) P-C4' energy: -41.843
flat angles C4'-P-C4' energy: -41.314
flat angles P-C4'-P energy: -36.462
tors. eta vs tors. theta energy: -60.383
Dist. restrs. and SS energy: 0.266 (S_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: -690.514709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.514709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.942424 (E_RNA)
where:
Base-Base interactions energy: -483.524
where: short stacking energy: -199.551
Base-Backbone interact. energy: -0.907
local terms energy: -206.510843
where:
bonds (distance) C4'-P energy: -41.219
bonds (distance) P-C4' energy: -32.836
flat angles C4'-P-C4' energy: -43.192
flat angles P-C4'-P energy: -31.344
tors. eta vs tors. theta energy: -57.920
Dist. restrs. and SS energy: 0.428 (S_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: -682.203128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.203128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.746592 (E_RNA)
where:
Base-Base interactions energy: -495.171
where: short stacking energy: -206.936
Base-Backbone interact. energy: 0.166
local terms energy: -187.741320
where:
bonds (distance) C4'-P energy: -33.517
bonds (distance) P-C4' energy: -25.896
flat angles C4'-P-C4' energy: -44.872
flat angles P-C4'-P energy: -24.754
tors. eta vs tors. theta energy: -58.702
Dist. restrs. and SS energy: 0.543 (S_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: 59
Temperature: 1.100000
Total energy: -661.550900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.550900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.920153 (E_RNA)
where:
Base-Base interactions energy: -471.665
where: short stacking energy: -196.182
Base-Backbone interact. energy: -0.183
local terms energy: -190.072759
where:
bonds (distance) C4'-P energy: -36.391
bonds (distance) P-C4' energy: -41.412
flat angles C4'-P-C4' energy: -36.947
flat angles P-C4'-P energy: -24.329
tors. eta vs tors. theta energy: -50.994
Dist. restrs. and SS energy: 0.369 (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: 2
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -661.312224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.312224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.520135 (E_RNA)
where:
Base-Base interactions energy: -476.711
where: short stacking energy: -189.061
Base-Backbone interact. energy: -0.102
local terms energy: -184.706912
where:
bonds (distance) C4'-P energy: -32.617
bonds (distance) P-C4' energy: -33.302
flat angles C4'-P-C4' energy: -40.838
flat angles P-C4'-P energy: -26.564
tors. eta vs tors. theta energy: -51.386
Dist. restrs. and SS energy: 0.208 (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: 9
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -640.818142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.818142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.399835 (E_RNA)
where:
Base-Base interactions energy: -461.260
where: short stacking energy: -191.792
Base-Backbone interact. energy: -0.498
local terms energy: -179.642034
where:
bonds (distance) C4'-P energy: -31.456
bonds (distance) P-C4' energy: -25.683
flat angles C4'-P-C4' energy: -39.128
flat angles P-C4'-P energy: -30.162
tors. eta vs tors. theta energy: -53.214
Dist. restrs. and SS energy: 0.582 (S_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: -631.943987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.943987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.818459 (E_RNA)
where:
Base-Base interactions energy: -458.645
where: short stacking energy: -183.193
Base-Backbone interact. energy: -2.105
local terms energy: -172.069144
where:
bonds (distance) C4'-P energy: -35.534
bonds (distance) P-C4' energy: -30.090
flat angles C4'-P-C4' energy: -35.084
flat angles P-C4'-P energy: -21.083
tors. eta vs tors. theta energy: -50.278
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -635.402210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.402210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.697996 (E_RNA)
where:
Base-Base interactions energy: -469.058
where: short stacking energy: -191.398
Base-Backbone interact. energy: -2.049
local terms energy: -164.590481
where:
bonds (distance) C4'-P energy: -23.746
bonds (distance) P-C4' energy: -36.211
flat angles C4'-P-C4' energy: -35.271
flat angles P-C4'-P energy: -21.099
tors. eta vs tors. theta energy: -48.263
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -596.704573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.704573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.281635 (E_RNA)
where:
Base-Base interactions energy: -421.937
where: short stacking energy: -168.043
Base-Backbone interact. energy: -0.526
local terms energy: -174.818674
where:
bonds (distance) C4'-P energy: -31.758
bonds (distance) P-C4' energy: -35.001
flat angles C4'-P-C4' energy: -39.594
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -46.116
Dist. restrs. and SS energy: 0.577 (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: 60
Temperature: 0.900000
Total energy: -699.348810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.348810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.516719 (E_RNA)
where:
Base-Base interactions energy: -494.585
where: short stacking energy: -207.040
Base-Backbone interact. energy: -0.518
local terms energy: -204.413220
where:
bonds (distance) C4'-P energy: -34.780
bonds (distance) P-C4' energy: -37.910
flat angles C4'-P-C4' energy: -44.355
flat angles P-C4'-P energy: -31.780
tors. eta vs tors. theta energy: -55.589
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -725.473192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.473192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.746379 (E_RNA)
where:
Base-Base interactions energy: -538.303
where: short stacking energy: -216.922
Base-Backbone interact. energy: 0.200
local terms energy: -187.642784
where:
bonds (distance) C4'-P energy: -30.449
bonds (distance) P-C4' energy: -32.594
flat angles C4'-P-C4' energy: -35.446
flat angles P-C4'-P energy: -32.147
tors. eta vs tors. theta energy: -57.006
Dist. restrs. and SS energy: 0.273 (S_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: 60
Temperature: 1.000000
Total energy: -685.195556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.195556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.476553 (E_RNA)
where:
Base-Base interactions energy: -499.512
where: short stacking energy: -200.260
Base-Backbone interact. energy: -0.582
local terms energy: -185.383004
where:
bonds (distance) C4'-P energy: -24.201
bonds (distance) P-C4' energy: -42.099
flat angles C4'-P-C4' energy: -36.024
flat angles P-C4'-P energy: -27.434
tors. eta vs tors. theta energy: -55.625
Dist. restrs. and SS energy: 0.281 (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: 5
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -681.756690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.756690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.079945 (E_RNA)
where:
Base-Base interactions energy: -480.908
where: short stacking energy: -205.250
Base-Backbone interact. energy: -0.907
local terms energy: -200.264655
where:
bonds (distance) C4'-P energy: -37.021
bonds (distance) P-C4' energy: -40.140
flat angles C4'-P-C4' energy: -42.385
flat angles P-C4'-P energy: -28.183
tors. eta vs tors. theta energy: -52.536
Dist. restrs. and SS energy: 0.323 (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: 7
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -669.780292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.780292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.179352 (E_RNA)
where:
Base-Base interactions energy: -471.740
where: short stacking energy: -198.513
Base-Backbone interact. energy: 0.503
local terms energy: -198.942521
where:
bonds (distance) C4'-P energy: -34.079
bonds (distance) P-C4' energy: -37.134
flat angles C4'-P-C4' energy: -40.988
flat angles P-C4'-P energy: -31.201
tors. eta vs tors. theta energy: -55.541
Dist. restrs. and SS energy: 0.399 (S_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: -661.722280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.722280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.040412 (E_RNA)
where:
Base-Base interactions energy: -480.310
where: short stacking energy: -208.109
Base-Backbone interact. energy: 0.806
local terms energy: -182.536442
where:
bonds (distance) C4'-P energy: -30.496
bonds (distance) P-C4' energy: -35.310
flat angles C4'-P-C4' energy: -40.755
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -55.226
Dist. restrs. and SS energy: 0.318 (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: 9
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -634.195327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.195327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.410950 (E_RNA)
where:
Base-Base interactions energy: -460.306
where: short stacking energy: -188.616
Base-Backbone interact. energy: -0.633
local terms energy: -173.471214
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -28.933
flat angles C4'-P-C4' energy: -40.240
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -53.301
Dist. restrs. and SS energy: 0.216 (S_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: -638.855036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.855036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.681454 (E_RNA)
where:
Base-Base interactions energy: -465.366
where: short stacking energy: -195.694
Base-Backbone interact. energy: 0.313
local terms energy: -174.628460
where:
bonds (distance) C4'-P energy: -29.010
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -37.882
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -54.343
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -631.495883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.495883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.704007 (E_RNA)
where:
Base-Base interactions energy: -459.885
where: short stacking energy: -192.357
Base-Backbone interact. energy: -1.314
local terms energy: -170.504823
where:
bonds (distance) C4'-P energy: -31.471
bonds (distance) P-C4' energy: -32.924
flat angles C4'-P-C4' energy: -30.817
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -51.732
Dist. restrs. and SS energy: 0.208 (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: 3
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -597.040811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.040811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.110253 (E_RNA)
where:
Base-Base interactions energy: -421.148
where: short stacking energy: -174.528
Base-Backbone interact. energy: -2.056
local terms energy: -174.906089
where:
bonds (distance) C4'-P energy: -31.020
bonds (distance) P-C4' energy: -36.715
flat angles C4'-P-C4' energy: -34.984
flat angles P-C4'-P energy: -25.774
tors. eta vs tors. theta energy: -46.414
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -715.202929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.202929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.437312 (E_RNA)
where:
Base-Base interactions energy: -498.678
where: short stacking energy: -216.193
Base-Backbone interact. energy: -0.245
local terms energy: -216.514971
where:
bonds (distance) C4'-P energy: -35.503
bonds (distance) P-C4' energy: -40.257
flat angles C4'-P-C4' energy: -41.583
flat angles P-C4'-P energy: -33.138
tors. eta vs tors. theta energy: -66.034
Dist. restrs. and SS energy: 0.234 (S_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: 61
Temperature: 0.950000
Total energy: -711.119040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.119040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.190643 (E_RNA)
where:
Base-Base interactions energy: -508.912
where: short stacking energy: -199.489
Base-Backbone interact. energy: -1.494
local terms energy: -201.784601
where:
bonds (distance) C4'-P energy: -35.310
bonds (distance) P-C4' energy: -42.462
flat angles C4'-P-C4' energy: -43.718
flat angles P-C4'-P energy: -25.834
tors. eta vs tors. theta energy: -54.460
Dist. restrs. and SS energy: 1.072 (S_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: 61
Temperature: 1.000000
Total energy: -686.151510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.151510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.524083 (E_RNA)
where:
Base-Base interactions energy: -492.890
where: short stacking energy: -205.141
Base-Backbone interact. energy: -0.025
local terms energy: -193.609071
where:
bonds (distance) C4'-P energy: -27.520
bonds (distance) P-C4' energy: -40.716
flat angles C4'-P-C4' energy: -40.818
flat angles P-C4'-P energy: -28.663
tors. eta vs tors. theta energy: -55.892
Dist. restrs. and SS energy: 0.373 (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: 61
Temperature: 1.050000
Total energy: -674.606774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.606774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.029252 (E_RNA)
where:
Base-Base interactions energy: -477.712
where: short stacking energy: -204.260
Base-Backbone interact. energy: -1.570
local terms energy: -195.746904
where:
bonds (distance) C4'-P energy: -28.676
bonds (distance) P-C4' energy: -40.296
flat angles C4'-P-C4' energy: -39.380
flat angles P-C4'-P energy: -31.835
tors. eta vs tors. theta energy: -55.560
Dist. restrs. and SS energy: 0.422 (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: 5
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -665.375415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.375415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.806936 (E_RNA)
where:
Base-Base interactions energy: -474.039
where: short stacking energy: -194.660
Base-Backbone interact. energy: -0.161
local terms energy: -191.606719
where:
bonds (distance) C4'-P energy: -31.610
bonds (distance) P-C4' energy: -35.786
flat angles C4'-P-C4' energy: -40.198
flat angles P-C4'-P energy: -28.753
tors. eta vs tors. theta energy: -55.260
Dist. restrs. and SS energy: 0.432 (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: 9
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -650.789795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.789795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.297881 (E_RNA)
where:
Base-Base interactions energy: -481.889
where: short stacking energy: -201.384
Base-Backbone interact. energy: -1.427
local terms energy: -167.981537
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -20.780
flat angles C4'-P-C4' energy: -35.193
flat angles P-C4'-P energy: -30.074
tors. eta vs tors. theta energy: -55.339
Dist. restrs. and SS energy: 0.508 (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: 2
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -647.696529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.696529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.316089 (E_RNA)
where:
Base-Base interactions energy: -455.571
where: short stacking energy: -189.038
Base-Backbone interact. energy: 0.671
local terms energy: -193.416470
where:
bonds (distance) C4'-P energy: -33.816
bonds (distance) P-C4' energy: -42.621
flat angles C4'-P-C4' energy: -40.331
flat angles P-C4'-P energy: -17.409
tors. eta vs tors. theta energy: -59.238
Dist. restrs. and SS energy: 0.620 (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: 61
Temperature: 1.250000
Total energy: -624.811021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.811021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.376194 (E_RNA)
where:
Base-Base interactions energy: -445.008
where: short stacking energy: -175.815
Base-Backbone interact. energy: -0.248
local terms energy: -180.120514
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -34.514
flat angles C4'-P-C4' energy: -36.990
flat angles P-C4'-P energy: -26.109
tors. eta vs tors. theta energy: -52.720
Dist. restrs. and SS energy: 0.565 (S_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: -620.013726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.013726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.014803 (E_RNA)
where:
Base-Base interactions energy: -457.116
where: short stacking energy: -192.429
Base-Backbone interact. energy: -1.268
local terms energy: -162.630608
where:
bonds (distance) C4'-P energy: -22.979
bonds (distance) P-C4' energy: -30.767
flat angles C4'-P-C4' energy: -40.405
flat angles P-C4'-P energy: -24.237
tors. eta vs tors. theta energy: -44.243
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -615.218370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.218370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.508490 (E_RNA)
where:
Base-Base interactions energy: -440.782
where: short stacking energy: -174.731
Base-Backbone interact. energy: -0.355
local terms energy: -174.371084
where:
bonds (distance) C4'-P energy: -22.958
bonds (distance) P-C4' energy: -27.360
flat angles C4'-P-C4' energy: -44.672
flat angles P-C4'-P energy: -30.757
tors. eta vs tors. theta energy: -48.624
Dist. restrs. and SS energy: 0.290 (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: 8
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -742.675517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.675517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.186807 (E_RNA)
where:
Base-Base interactions energy: -535.389
where: short stacking energy: -219.296
Base-Backbone interact. energy: -1.716
local terms energy: -206.081500
where:
bonds (distance) C4'-P energy: -36.918
bonds (distance) P-C4' energy: -37.050
flat angles C4'-P-C4' energy: -44.160
flat angles P-C4'-P energy: -30.709
tors. eta vs tors. theta energy: -57.244
Dist. restrs. and SS energy: 0.511 (S_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: -709.678884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.678884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.205137 (E_RNA)
where:
Base-Base interactions energy: -500.807
where: short stacking energy: -211.146
Base-Backbone interact. energy: -0.471
local terms energy: -208.926880
where:
bonds (distance) C4'-P energy: -36.160
bonds (distance) P-C4' energy: -37.917
flat angles C4'-P-C4' energy: -43.960
flat angles P-C4'-P energy: -30.698
tors. eta vs tors. theta energy: -60.193
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -700.762620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.762620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.948792 (E_RNA)
where:
Base-Base interactions energy: -498.645
where: short stacking energy: -203.280
Base-Backbone interact. energy: 1.595
local terms energy: -203.898972
where:
bonds (distance) C4'-P energy: -32.227
bonds (distance) P-C4' energy: -41.531
flat angles C4'-P-C4' energy: -44.034
flat angles P-C4'-P energy: -30.739
tors. eta vs tors. theta energy: -55.367
Dist. restrs. and SS energy: 0.186 (S_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: -691.843564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.843564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.324679 (E_RNA)
where:
Base-Base interactions energy: -492.760
where: short stacking energy: -203.312
Base-Backbone interact. energy: -0.977
local terms energy: -198.587244
where:
bonds (distance) C4'-P energy: -31.795
bonds (distance) P-C4' energy: -33.186
flat angles C4'-P-C4' energy: -45.002
flat angles P-C4'-P energy: -29.427
tors. eta vs tors. theta energy: -59.178
Dist. restrs. and SS energy: 0.481 (S_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: 62
Temperature: 1.100000
Total energy: -676.111900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.111900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.224627 (E_RNA)
where:
Base-Base interactions energy: -490.995
where: short stacking energy: -196.983
Base-Backbone interact. energy: -0.129
local terms energy: -185.101175
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -23.788
flat angles C4'-P-C4' energy: -47.001
flat angles P-C4'-P energy: -32.384
tors. eta vs tors. theta energy: -53.482
Dist. restrs. and SS energy: 0.113 (S_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: 62
Temperature: 1.150000
Total energy: -655.662045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.662045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.301568 (E_RNA)
where:
Base-Base interactions energy: -466.462
where: short stacking energy: -195.559
Base-Backbone interact. energy: -0.090
local terms energy: -189.749328
where:
bonds (distance) C4'-P energy: -37.265
bonds (distance) P-C4' energy: -37.997
flat angles C4'-P-C4' energy: -41.213
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -51.184
Dist. restrs. and SS energy: 0.640 (S_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: 62
Temperature: 1.200000
Total energy: -644.572918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.572918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.715099 (E_RNA)
where:
Base-Base interactions energy: -468.176
where: short stacking energy: -198.041
Base-Backbone interact. energy: -0.037
local terms energy: -176.502008
where:
bonds (distance) C4'-P energy: -34.406
bonds (distance) P-C4' energy: -23.363
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -28.762
tors. eta vs tors. theta energy: -57.268
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -632.734906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.734906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.240243 (E_RNA)
where:
Base-Base interactions energy: -457.511
where: short stacking energy: -191.968
Base-Backbone interact. energy: -0.640
local terms energy: -175.089457
where:
bonds (distance) C4'-P energy: -19.705
bonds (distance) P-C4' energy: -39.361
flat angles C4'-P-C4' energy: -41.989
flat angles P-C4'-P energy: -19.431
tors. eta vs tors. theta energy: -54.603
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -620.575481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.575481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.413426 (E_RNA)
where:
Base-Base interactions energy: -435.254
where: short stacking energy: -186.960
Base-Backbone interact. energy: -0.148
local terms energy: -186.011380
where:
bonds (distance) C4'-P energy: -37.890
bonds (distance) P-C4' energy: -33.715
flat angles C4'-P-C4' energy: -36.585
flat angles P-C4'-P energy: -30.987
tors. eta vs tors. theta energy: -46.835
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -599.425150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.425150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.535972 (E_RNA)
where:
Base-Base interactions energy: -430.688
where: short stacking energy: -171.268
Base-Backbone interact. energy: -0.537
local terms energy: -170.310782
where:
bonds (distance) C4'-P energy: -30.636
bonds (distance) P-C4' energy: -32.244
flat angles C4'-P-C4' energy: -34.690
flat angles P-C4'-P energy: -26.391
tors. eta vs tors. theta energy: -46.351
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -736.727879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.727879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.926544 (E_RNA)
where:
Base-Base interactions energy: -527.884
where: short stacking energy: -216.884
Base-Backbone interact. energy: -1.418
local terms energy: -207.624871
where:
bonds (distance) C4'-P energy: -40.292
bonds (distance) P-C4' energy: -38.866
flat angles C4'-P-C4' energy: -39.567
flat angles P-C4'-P energy: -32.375
tors. eta vs tors. theta energy: -56.526
Dist. restrs. and SS energy: 0.199 (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: 1
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -684.077572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.077572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.566851 (E_RNA)
where:
Base-Base interactions energy: -486.026
where: short stacking energy: -209.372
Base-Backbone interact. energy: -0.094
local terms energy: -198.447295
where:
bonds (distance) C4'-P energy: -32.139
bonds (distance) P-C4' energy: -38.307
flat angles C4'-P-C4' energy: -42.088
flat angles P-C4'-P energy: -33.015
tors. eta vs tors. theta energy: -52.899
Dist. restrs. and SS energy: 0.489 (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: 63
Temperature: 1.000000
Total energy: -708.916710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.916710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.022093 (E_RNA)
where:
Base-Base interactions energy: -503.513
where: short stacking energy: -212.372
Base-Backbone interact. energy: 0.150
local terms energy: -205.659113
where:
bonds (distance) C4'-P energy: -37.549
bonds (distance) P-C4' energy: -41.032
flat angles C4'-P-C4' energy: -39.228
flat angles P-C4'-P energy: -27.319
tors. eta vs tors. theta energy: -60.531
Dist. restrs. and SS energy: 0.105 (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: 63
Temperature: 1.050000
Total energy: -685.068543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.068543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.517150 (E_RNA)
where:
Base-Base interactions energy: -482.861
where: short stacking energy: -200.595
Base-Backbone interact. energy: -0.196
local terms energy: -202.460266
where:
bonds (distance) C4'-P energy: -35.786
bonds (distance) P-C4' energy: -32.026
flat angles C4'-P-C4' energy: -43.556
flat angles P-C4'-P energy: -35.470
tors. eta vs tors. theta energy: -55.622
Dist. restrs. and SS energy: 0.449 (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: 7
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -664.371336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.371336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.580519 (E_RNA)
where:
Base-Base interactions energy: -479.397
where: short stacking energy: -190.913
Base-Backbone interact. energy: -2.008
local terms energy: -183.175993
where:
bonds (distance) C4'-P energy: -35.984
bonds (distance) P-C4' energy: -30.260
flat angles C4'-P-C4' energy: -38.142
flat angles P-C4'-P energy: -26.430
tors. eta vs tors. theta energy: -52.360
Dist. restrs. and SS energy: 0.209 (S_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: 63
Temperature: 1.150000
Total energy: -661.996264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.996264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.286707 (E_RNA)
where:
Base-Base interactions energy: -469.487
where: short stacking energy: -190.173
Base-Backbone interact. energy: 0.591
local terms energy: -193.391069
where:
bonds (distance) C4'-P energy: -35.278
bonds (distance) P-C4' energy: -36.613
flat angles C4'-P-C4' energy: -38.803
flat angles P-C4'-P energy: -25.502
tors. eta vs tors. theta energy: -57.195
Dist. restrs. and SS energy: 0.290 (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: 10
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -636.024626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.024626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.321746 (E_RNA)
where:
Base-Base interactions energy: -469.866
where: short stacking energy: -184.660
Base-Backbone interact. energy: -0.286
local terms energy: -166.170670
where:
bonds (distance) C4'-P energy: -25.394
bonds (distance) P-C4' energy: -29.573
flat angles C4'-P-C4' energy: -39.377
flat angles P-C4'-P energy: -20.687
tors. eta vs tors. theta energy: -51.140
Dist. restrs. and SS energy: 0.297 (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: 63
Temperature: 1.250000
Total energy: -640.948595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.234825 (E_RNA)
where:
Base-Base interactions energy: -448.527
where: short stacking energy: -181.031
Base-Backbone interact. energy: -1.320
local terms energy: -191.388659
where:
bonds (distance) C4'-P energy: -34.330
bonds (distance) P-C4' energy: -32.730
flat angles C4'-P-C4' energy: -41.454
flat angles P-C4'-P energy: -30.950
tors. eta vs tors. theta energy: -51.924
Dist. restrs. and SS energy: 0.286 (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: 3
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -616.532615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.532615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.266961 (E_RNA)
where:
Base-Base interactions energy: -446.498
where: short stacking energy: -188.313
Base-Backbone interact. energy: 1.076
local terms energy: -171.845190
where:
bonds (distance) C4'-P energy: -35.060
bonds (distance) P-C4' energy: -27.861
flat angles C4'-P-C4' energy: -35.272
flat angles P-C4'-P energy: -26.511
tors. eta vs tors. theta energy: -47.142
Dist. restrs. and SS energy: 0.734 (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: 4
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -605.181461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.181461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.794899 (E_RNA)
where:
Base-Base interactions energy: -441.582
where: short stacking energy: -186.559
Base-Backbone interact. energy: -0.774
local terms energy: -163.437937
where:
bonds (distance) C4'-P energy: -25.053
bonds (distance) P-C4' energy: -30.552
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -52.179
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -733.043439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.043439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.381658 (E_RNA)
where:
Base-Base interactions energy: -522.020
where: short stacking energy: -210.299
Base-Backbone interact. energy: -2.476
local terms energy: -208.886373
where:
bonds (distance) C4'-P energy: -39.980
bonds (distance) P-C4' energy: -43.635
flat angles C4'-P-C4' energy: -42.476
flat angles P-C4'-P energy: -25.784
tors. eta vs tors. theta energy: -57.012
Dist. restrs. and SS energy: 0.338 (S_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: 64
Temperature: 0.950000
Total energy: -707.696688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.696688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.894963 (E_RNA)
where:
Base-Base interactions energy: -501.255
where: short stacking energy: -208.992
Base-Backbone interact. energy: -0.173
local terms energy: -206.466812
where:
bonds (distance) C4'-P energy: -39.329
bonds (distance) P-C4' energy: -38.262
flat angles C4'-P-C4' energy: -43.819
flat angles P-C4'-P energy: -28.329
tors. eta vs tors. theta energy: -56.727
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -690.475873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.475873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.611922 (E_RNA)
where:
Base-Base interactions energy: -493.565
where: short stacking energy: -206.618
Base-Backbone interact. energy: 0.072
local terms energy: -197.118779
where:
bonds (distance) C4'-P energy: -32.569
bonds (distance) P-C4' energy: -32.722
flat angles C4'-P-C4' energy: -40.017
flat angles P-C4'-P energy: -30.974
tors. eta vs tors. theta energy: -60.838
Dist. restrs. and SS energy: 0.136 (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: 9
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -684.236459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.236459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.468087 (E_RNA)
where:
Base-Base interactions energy: -489.007
where: short stacking energy: -206.886
Base-Backbone interact. energy: -1.617
local terms energy: -193.843967
where:
bonds (distance) C4'-P energy: -40.850
bonds (distance) P-C4' energy: -29.265
flat angles C4'-P-C4' energy: -41.464
flat angles P-C4'-P energy: -26.879
tors. eta vs tors. theta energy: -55.386
Dist. restrs. and SS energy: 0.232 (S_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: 64
Temperature: 1.100000
Total energy: -673.442886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.442886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.821868 (E_RNA)
where:
Base-Base interactions energy: -478.393
where: short stacking energy: -194.784
Base-Backbone interact. energy: -1.523
local terms energy: -193.905945
where:
bonds (distance) C4'-P energy: -31.689
bonds (distance) P-C4' energy: -30.173
flat angles C4'-P-C4' energy: -46.734
flat angles P-C4'-P energy: -30.453
tors. eta vs tors. theta energy: -54.857
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -658.134798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.134798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.524129 (E_RNA)
where:
Base-Base interactions energy: -486.995
where: short stacking energy: -202.541
Base-Backbone interact. energy: -0.790
local terms energy: -170.739494
where:
bonds (distance) C4'-P energy: -20.168
bonds (distance) P-C4' energy: -30.435
flat angles C4'-P-C4' energy: -37.909
flat angles P-C4'-P energy: -27.568
tors. eta vs tors. theta energy: -54.660
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -644.098507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.098507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.635194 (E_RNA)
where:
Base-Base interactions energy: -472.455
where: short stacking energy: -196.040
Base-Backbone interact. energy: -1.098
local terms energy: -171.082045
where:
bonds (distance) C4'-P energy: -19.477
bonds (distance) P-C4' energy: -30.918
flat angles C4'-P-C4' energy: -37.595
flat angles P-C4'-P energy: -29.375
tors. eta vs tors. theta energy: -53.717
Dist. restrs. and SS energy: 0.537 (S_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: 64
Temperature: 1.250000
Total energy: -631.907075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.907075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.424780 (E_RNA)
where:
Base-Base interactions energy: -463.822
where: short stacking energy: -191.428
Base-Backbone interact. energy: -0.177
local terms energy: -168.426114
where:
bonds (distance) C4'-P energy: -33.450
bonds (distance) P-C4' energy: -32.035
flat angles C4'-P-C4' energy: -38.064
flat angles P-C4'-P energy: -17.109
tors. eta vs tors. theta energy: -47.768
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -619.423554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.423554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.685927 (E_RNA)
where:
Base-Base interactions energy: -436.712
where: short stacking energy: -186.754
Base-Backbone interact. energy: -0.946
local terms energy: -184.028341
where:
bonds (distance) C4'-P energy: -33.530
bonds (distance) P-C4' energy: -38.117
flat angles C4'-P-C4' energy: -37.046
flat angles P-C4'-P energy: -26.418
tors. eta vs tors. theta energy: -48.918
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: 10, replica: 3
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -603.188489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.188489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.882742 (E_RNA)
where:
Base-Base interactions energy: -434.736
where: short stacking energy: -174.402
Base-Backbone interact. energy: -1.104
local terms energy: -168.042859
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -38.049
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -51.840
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. 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: -737.166969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.166969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.548061 (E_RNA)
where:
Base-Base interactions energy: -537.764
where: short stacking energy: -220.327
Base-Backbone interact. energy: -1.167
local terms energy: -198.616904
where:
bonds (distance) C4'-P energy: -32.381
bonds (distance) P-C4' energy: -40.928
flat angles C4'-P-C4' energy: -45.844
flat angles P-C4'-P energy: -25.071
tors. eta vs tors. theta energy: -54.392
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -694.258904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.258904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.366673 (E_RNA)
where:
Base-Base interactions energy: -496.555
where: short stacking energy: -206.473
Base-Backbone interact. energy: -1.283
local terms energy: -196.528869
where:
bonds (distance) C4'-P energy: -32.906
bonds (distance) P-C4' energy: -41.425
flat angles C4'-P-C4' energy: -38.549
flat angles P-C4'-P energy: -31.435
tors. eta vs tors. theta energy: -52.213
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -696.301464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.301464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.672361 (E_RNA)
where:
Base-Base interactions energy: -500.287
where: short stacking energy: -211.347
Base-Backbone interact. energy: -0.906
local terms energy: -195.480214
where:
bonds (distance) C4'-P energy: -34.247
bonds (distance) P-C4' energy: -41.088
flat angles C4'-P-C4' energy: -34.305
flat angles P-C4'-P energy: -27.088
tors. eta vs tors. theta energy: -58.752
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -673.182004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.182004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.339270 (E_RNA)
where:
Base-Base interactions energy: -476.759
where: short stacking energy: -179.362
Base-Backbone interact. energy: -1.060
local terms energy: -195.520427
where:
bonds (distance) C4'-P energy: -29.604
bonds (distance) P-C4' energy: -40.394
flat angles C4'-P-C4' energy: -39.824
flat angles P-C4'-P energy: -29.871
tors. eta vs tors. theta energy: -55.826
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -676.181678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.181678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.747303 (E_RNA)
where:
Base-Base interactions energy: -476.160
where: short stacking energy: -204.188
Base-Backbone interact. energy: -0.716
local terms energy: -199.870785
where:
bonds (distance) C4'-P energy: -39.413
bonds (distance) P-C4' energy: -37.141
flat angles C4'-P-C4' energy: -39.043
flat angles P-C4'-P energy: -31.538
tors. eta vs tors. theta energy: -52.736
Dist. restrs. and SS energy: 0.566 (S_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: 65
Temperature: 1.150000
Total energy: -656.078731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.078731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.686684 (E_RNA)
where:
Base-Base interactions energy: -478.181
where: short stacking energy: -201.247
Base-Backbone interact. energy: -0.075
local terms energy: -178.430488
where:
bonds (distance) C4'-P energy: -29.318
bonds (distance) P-C4' energy: -30.218
flat angles C4'-P-C4' energy: -35.294
flat angles P-C4'-P energy: -27.202
tors. eta vs tors. theta energy: -56.399
Dist. restrs. and SS energy: 0.608 (S_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: 65
Temperature: 1.200000
Total energy: -639.493907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.493907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.107520 (E_RNA)
where:
Base-Base interactions energy: -463.835
where: short stacking energy: -191.759
Base-Backbone interact. energy: 2.002
local terms energy: -178.274129
where:
bonds (distance) C4'-P energy: -33.361
bonds (distance) P-C4' energy: -28.884
flat angles C4'-P-C4' energy: -36.017
flat angles P-C4'-P energy: -29.652
tors. eta vs tors. theta energy: -50.361
Dist. restrs. and SS energy: 0.614 (S_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: 65
Temperature: 1.250000
Total energy: -633.129693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.129693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.811934 (E_RNA)
where:
Base-Base interactions energy: -450.569
where: short stacking energy: -189.961
Base-Backbone interact. energy: -0.068
local terms energy: -183.174269
where:
bonds (distance) C4'-P energy: -33.403
bonds (distance) P-C4' energy: -35.159
flat angles C4'-P-C4' energy: -30.700
flat angles P-C4'-P energy: -29.926
tors. eta vs tors. theta energy: -53.987
Dist. restrs. and SS energy: 0.682 (S_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: 65
Temperature: 1.300000
Total energy: -617.056370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.056370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.126763 (E_RNA)
where:
Base-Base interactions energy: -458.533
where: short stacking energy: -189.542
Base-Backbone interact. energy: 0.013
local terms energy: -159.606583
where:
bonds (distance) C4'-P energy: -35.424
bonds (distance) P-C4' energy: -15.565
flat angles C4'-P-C4' energy: -34.798
flat angles P-C4'-P energy: -22.036
tors. eta vs tors. theta energy: -51.783
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: 10, replica: 3
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -604.745158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.745158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.275180 (E_RNA)
where:
Base-Base interactions energy: -437.411
where: short stacking energy: -181.767
Base-Backbone interact. energy: -0.598
local terms energy: -167.266487
where:
bonds (distance) C4'-P energy: -21.748
bonds (distance) P-C4' energy: -31.134
flat angles C4'-P-C4' energy: -39.425
flat angles P-C4'-P energy: -23.183
tors. eta vs tors. theta energy: -51.777
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -699.741776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.741776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.018981 (E_RNA)
where:
Base-Base interactions energy: -497.630
where: short stacking energy: -203.215
Base-Backbone interact. energy: -0.114
local terms energy: -202.274528
where:
bonds (distance) C4'-P energy: -42.493
bonds (distance) P-C4' energy: -34.974
flat angles C4'-P-C4' energy: -35.427
flat angles P-C4'-P energy: -32.156
tors. eta vs tors. theta energy: -57.225
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -724.556466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.556466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.696880 (E_RNA)
where:
Base-Base interactions energy: -522.243
where: short stacking energy: -205.028
Base-Backbone interact. energy: -0.185
local terms energy: -202.268749
where:
bonds (distance) C4'-P energy: -40.648
bonds (distance) P-C4' energy: -33.711
flat angles C4'-P-C4' energy: -47.098
flat angles P-C4'-P energy: -25.281
tors. eta vs tors. theta energy: -55.532
Dist. restrs. and SS energy: 0.140 (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: 66
Temperature: 1.000000
Total energy: -705.802982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.802982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.959681 (E_RNA)
where:
Base-Base interactions energy: -503.711
where: short stacking energy: -202.050
Base-Backbone interact. energy: -0.767
local terms energy: -201.481639
where:
bonds (distance) C4'-P energy: -40.830
bonds (distance) P-C4' energy: -34.485
flat angles C4'-P-C4' energy: -38.762
flat angles P-C4'-P energy: -31.320
tors. eta vs tors. theta energy: -56.084
Dist. restrs. and SS energy: 0.157 (S_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: 66
Temperature: 1.050000
Total energy: -680.215271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.215271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.352985 (E_RNA)
where:
Base-Base interactions energy: -485.153
where: short stacking energy: -203.055
Base-Backbone interact. energy: -0.407
local terms energy: -194.792806
where:
bonds (distance) C4'-P energy: -29.767
bonds (distance) P-C4' energy: -37.074
flat angles C4'-P-C4' energy: -43.697
flat angles P-C4'-P energy: -30.920
tors. eta vs tors. theta energy: -53.336
Dist. restrs. and SS energy: 0.138 (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: 2
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -663.940406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.940406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.041960 (E_RNA)
where:
Base-Base interactions energy: -476.368
where: short stacking energy: -196.151
Base-Backbone interact. energy: -2.334
local terms energy: -185.340563
where:
bonds (distance) C4'-P energy: -34.678
bonds (distance) P-C4' energy: -30.153
flat angles C4'-P-C4' energy: -40.948
flat angles P-C4'-P energy: -26.830
tors. eta vs tors. theta energy: -52.733
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -641.329225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.329225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.573856 (E_RNA)
where:
Base-Base interactions energy: -468.348
where: short stacking energy: -187.127
Base-Backbone interact. energy: 0.355
local terms energy: -173.580867
where:
bonds (distance) C4'-P energy: -32.213
bonds (distance) P-C4' energy: -26.569
flat angles C4'-P-C4' energy: -43.011
flat angles P-C4'-P energy: -21.595
tors. eta vs tors. theta energy: -50.193
Dist. restrs. and SS energy: 0.245 (S_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: 66
Temperature: 1.200000
Total energy: -643.526599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.526599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.261351 (E_RNA)
where:
Base-Base interactions energy: -464.615
where: short stacking energy: -198.619
Base-Backbone interact. energy: -0.102
local terms energy: -179.544632
where:
bonds (distance) C4'-P energy: -32.470
bonds (distance) P-C4' energy: -31.287
flat angles C4'-P-C4' energy: -40.728
flat angles P-C4'-P energy: -22.611
tors. eta vs tors. theta energy: -52.448
Dist. restrs. and SS energy: 0.735 (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: 5
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -617.696158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.696158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.015160 (E_RNA)
where:
Base-Base interactions energy: -455.308
where: short stacking energy: -179.867
Base-Backbone interact. energy: -0.313
local terms energy: -162.393892
where:
bonds (distance) C4'-P energy: -32.102
bonds (distance) P-C4' energy: -28.649
flat angles C4'-P-C4' energy: -34.547
flat angles P-C4'-P energy: -21.708
tors. eta vs tors. theta energy: -45.387
Dist. restrs. and SS energy: 0.319 (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: 66
Temperature: 1.300000
Total energy: -616.840301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.840301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.966125 (E_RNA)
where:
Base-Base interactions energy: -441.306
where: short stacking energy: -181.827
Base-Backbone interact. energy: -0.118
local terms energy: -176.542288
where:
bonds (distance) C4'-P energy: -37.826
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -38.035
flat angles P-C4'-P energy: -19.722
tors. eta vs tors. theta energy: -50.040
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -606.141920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.141920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.793116 (E_RNA)
where:
Base-Base interactions energy: -431.980
where: short stacking energy: -172.432
Base-Backbone interact. energy: -0.816
local terms energy: -173.997392
where:
bonds (distance) C4'-P energy: -34.096
bonds (distance) P-C4' energy: -35.464
flat angles C4'-P-C4' energy: -28.464
flat angles P-C4'-P energy: -29.039
tors. eta vs tors. theta energy: -46.934
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -696.220649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.220649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.822063 (E_RNA)
where:
Base-Base interactions energy: -490.070
where: short stacking energy: -205.360
Base-Backbone interact. energy: -0.331
local terms energy: -206.420749
where:
bonds (distance) C4'-P energy: -40.340
bonds (distance) P-C4' energy: -41.573
flat angles C4'-P-C4' energy: -37.789
flat angles P-C4'-P energy: -29.219
tors. eta vs tors. theta energy: -57.499
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -708.841568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.841568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.053831 (E_RNA)
where:
Base-Base interactions energy: -519.130
where: short stacking energy: -211.639
Base-Backbone interact. energy: -0.963
local terms energy: -188.960838
where:
bonds (distance) C4'-P energy: -34.971
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -42.516
flat angles P-C4'-P energy: -29.178
tors. eta vs tors. theta energy: -52.894
Dist. restrs. and SS energy: 0.212 (S_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: 67
Temperature: 1.000000
Total energy: -706.595062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.595062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.399669 (E_RNA)
where:
Base-Base interactions energy: -509.628
where: short stacking energy: -204.370
Base-Backbone interact. energy: 0.060
local terms energy: -197.831603
where:
bonds (distance) C4'-P energy: -30.690
bonds (distance) P-C4' energy: -42.886
flat angles C4'-P-C4' energy: -41.577
flat angles P-C4'-P energy: -24.697
tors. eta vs tors. theta energy: -57.982
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -684.204794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.204794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.946909 (E_RNA)
where:
Base-Base interactions energy: -482.954
where: short stacking energy: -199.511
Base-Backbone interact. energy: -0.105
local terms energy: -201.888288
where:
bonds (distance) C4'-P energy: -37.204
bonds (distance) P-C4' energy: -35.236
flat angles C4'-P-C4' energy: -40.510
flat angles P-C4'-P energy: -28.440
tors. eta vs tors. theta energy: -60.498
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -668.914449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.914449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.144011 (E_RNA)
where:
Base-Base interactions energy: -477.813
where: short stacking energy: -199.755
Base-Backbone interact. energy: -0.626
local terms energy: -190.704372
where:
bonds (distance) C4'-P energy: -29.602
bonds (distance) P-C4' energy: -31.786
flat angles C4'-P-C4' energy: -43.709
flat angles P-C4'-P energy: -29.166
tors. eta vs tors. theta energy: -56.441
Dist. restrs. and SS energy: 0.230 (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: 9
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -645.101012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.101012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.719815 (E_RNA)
where:
Base-Base interactions energy: -462.457
where: short stacking energy: -188.882
Base-Backbone interact. energy: -0.383
local terms energy: -182.879478
where:
bonds (distance) C4'-P energy: -32.753
bonds (distance) P-C4' energy: -32.668
flat angles C4'-P-C4' energy: -45.112
flat angles P-C4'-P energy: -22.456
tors. eta vs tors. theta energy: -49.890
Dist. restrs. and SS energy: 0.619 (S_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: 67
Temperature: 1.200000
Total energy: -654.706690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.706690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.271668 (E_RNA)
where:
Base-Base interactions energy: -466.160
where: short stacking energy: -197.264
Base-Backbone interact. energy: -0.412
local terms energy: -188.699137
where:
bonds (distance) C4'-P energy: -36.547
bonds (distance) P-C4' energy: -23.927
flat angles C4'-P-C4' energy: -41.424
flat angles P-C4'-P energy: -27.635
tors. eta vs tors. theta energy: -59.168
Dist. restrs. and SS energy: 0.565 (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: 3
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -627.616905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.616905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.799978 (E_RNA)
where:
Base-Base interactions energy: -457.537
where: short stacking energy: -178.733
Base-Backbone interact. energy: -0.338
local terms energy: -169.925372
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -37.371
flat angles C4'-P-C4' energy: -37.259
flat angles P-C4'-P energy: -25.007
tors. eta vs tors. theta energy: -42.811
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -606.615706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.615706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.256728 (E_RNA)
where:
Base-Base interactions energy: -435.589
where: short stacking energy: -177.312
Base-Backbone interact. energy: -0.659
local terms energy: -171.009107
where:
bonds (distance) C4'-P energy: -25.463
bonds (distance) P-C4' energy: -34.416
flat angles C4'-P-C4' energy: -40.491
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -47.541
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -617.030654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.030654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.190616 (E_RNA)
where:
Base-Base interactions energy: -447.254
where: short stacking energy: -180.025
Base-Backbone interact. energy: -0.438
local terms energy: -169.499321
where:
bonds (distance) C4'-P energy: -24.048
bonds (distance) P-C4' energy: -29.773
flat angles C4'-P-C4' energy: -36.973
flat angles P-C4'-P energy: -31.408
tors. eta vs tors. theta energy: -47.298
Dist. restrs. and SS energy: 0.160 (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: 7
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -705.373460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.373460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.447097 (E_RNA)
where:
Base-Base interactions energy: -491.310
where: short stacking energy: -196.680
Base-Backbone interact. energy: -0.671
local terms energy: -213.465620
where:
bonds (distance) C4'-P energy: -36.910
bonds (distance) P-C4' energy: -41.836
flat angles C4'-P-C4' energy: -46.004
flat angles P-C4'-P energy: -33.004
tors. eta vs tors. theta energy: -55.712
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -703.006750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.006750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.099493 (E_RNA)
where:
Base-Base interactions energy: -500.974
where: short stacking energy: -211.789
Base-Backbone interact. energy: -0.636
local terms energy: -201.489070
where:
bonds (distance) C4'-P energy: -30.291
bonds (distance) P-C4' energy: -34.595
flat angles C4'-P-C4' energy: -41.398
flat angles P-C4'-P energy: -33.388
tors. eta vs tors. theta energy: -61.818
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -702.839533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.839533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.376962 (E_RNA)
where:
Base-Base interactions energy: -514.953
where: short stacking energy: -210.048
Base-Backbone interact. energy: -0.820
local terms energy: -187.604275
where:
bonds (distance) C4'-P energy: -32.805
bonds (distance) P-C4' energy: -33.501
flat angles C4'-P-C4' energy: -40.978
flat angles P-C4'-P energy: -27.255
tors. eta vs tors. theta energy: -53.065
Dist. restrs. and SS energy: 0.537 (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: 1
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -678.047400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.047400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.681908 (E_RNA)
where:
Base-Base interactions energy: -477.335
where: short stacking energy: -198.700
Base-Backbone interact. energy: -0.581
local terms energy: -200.765788
where:
bonds (distance) C4'-P energy: -34.446
bonds (distance) P-C4' energy: -40.303
flat angles C4'-P-C4' energy: -39.194
flat angles P-C4'-P energy: -31.163
tors. eta vs tors. theta energy: -55.661
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -664.011641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.011641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.702347 (E_RNA)
where:
Base-Base interactions energy: -471.024
where: short stacking energy: -192.756
Base-Backbone interact. energy: 2.094
local terms energy: -195.772206
where:
bonds (distance) C4'-P energy: -36.565
bonds (distance) P-C4' energy: -33.311
flat angles C4'-P-C4' energy: -40.697
flat angles P-C4'-P energy: -29.800
tors. eta vs tors. theta energy: -55.399
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -656.512357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.512357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.965437 (E_RNA)
where:
Base-Base interactions energy: -467.314
where: short stacking energy: -193.968
Base-Backbone interact. energy: -0.529
local terms energy: -189.122012
where:
bonds (distance) C4'-P energy: -33.162
bonds (distance) P-C4' energy: -34.343
flat angles C4'-P-C4' energy: -38.986
flat angles P-C4'-P energy: -27.720
tors. eta vs tors. theta energy: -54.911
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -625.609213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.609213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.867337 (E_RNA)
where:
Base-Base interactions energy: -456.504
where: short stacking energy: -179.916
Base-Backbone interact. energy: -0.219
local terms energy: -169.144330
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -27.999
flat angles C4'-P-C4' energy: -38.970
flat angles P-C4'-P energy: -25.571
tors. eta vs tors. theta energy: -49.173
Dist. restrs. and SS energy: 0.258 (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: 10
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -623.268065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.268065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.545492 (E_RNA)
where:
Base-Base interactions energy: -445.805
where: short stacking energy: -179.024
Base-Backbone interact. energy: -0.178
local terms energy: -177.562101
where:
bonds (distance) C4'-P energy: -37.381
bonds (distance) P-C4' energy: -31.044
flat angles C4'-P-C4' energy: -38.232
flat angles P-C4'-P energy: -27.105
tors. eta vs tors. theta energy: -43.800
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -620.728608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.728608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.571547 (E_RNA)
where:
Base-Base interactions energy: -448.055
where: short stacking energy: -180.746
Base-Backbone interact. energy: -0.104
local terms energy: -173.413077
where:
bonds (distance) C4'-P energy: -37.509
bonds (distance) P-C4' energy: -25.263
flat angles C4'-P-C4' energy: -36.519
flat angles P-C4'-P energy: -21.517
tors. eta vs tors. theta energy: -52.604
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: 10, replica: 4
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -601.147246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.147246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.160492 (E_RNA)
where:
Base-Base interactions energy: -438.141
where: short stacking energy: -173.163
Base-Backbone interact. energy: -0.877
local terms energy: -163.142570
where:
bonds (distance) C4'-P energy: -29.520
bonds (distance) P-C4' energy: -18.405
flat angles C4'-P-C4' energy: -40.456
flat angles P-C4'-P energy: -26.063
tors. eta vs tors. theta energy: -48.698
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -708.312849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.312849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.681428 (E_RNA)
where:
Base-Base interactions energy: -498.055
where: short stacking energy: -207.268
Base-Backbone interact. energy: -0.824
local terms energy: -209.802697
where:
bonds (distance) C4'-P energy: -35.142
bonds (distance) P-C4' energy: -40.767
flat angles C4'-P-C4' energy: -43.105
flat angles P-C4'-P energy: -32.964
tors. eta vs tors. theta energy: -57.825
Dist. restrs. and SS energy: 0.369 (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: 8
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -714.796904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.796904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.071134 (E_RNA)
where:
Base-Base interactions energy: -515.236
where: short stacking energy: -216.355
Base-Backbone interact. energy: -1.123
local terms energy: -198.712457
where:
bonds (distance) C4'-P energy: -35.251
bonds (distance) P-C4' energy: -38.953
flat angles C4'-P-C4' energy: -42.654
flat angles P-C4'-P energy: -25.665
tors. eta vs tors. theta energy: -56.189
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -692.258747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.258747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.891319 (E_RNA)
where:
Base-Base interactions energy: -498.019
where: short stacking energy: -212.152
Base-Backbone interact. energy: -0.040
local terms energy: -194.832855
where:
bonds (distance) C4'-P energy: -31.941
bonds (distance) P-C4' energy: -26.884
flat angles C4'-P-C4' energy: -46.004
flat angles P-C4'-P energy: -26.644
tors. eta vs tors. theta energy: -63.359
Dist. restrs. and SS energy: 0.633 (S_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: 69
Temperature: 1.050000
Total energy: -686.089822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.089822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.232527 (E_RNA)
where:
Base-Base interactions energy: -479.177
where: short stacking energy: -200.056
Base-Backbone interact. energy: 0.296
local terms energy: -207.351268
where:
bonds (distance) C4'-P energy: -34.249
bonds (distance) P-C4' energy: -41.860
flat angles C4'-P-C4' energy: -44.052
flat angles P-C4'-P energy: -30.468
tors. eta vs tors. theta energy: -56.723
Dist. restrs. and SS energy: 0.143 (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: 2
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -656.023746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.023746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.227651 (E_RNA)
where:
Base-Base interactions energy: -477.385
where: short stacking energy: -192.919
Base-Backbone interact. energy: -0.589
local terms energy: -178.253532
where:
bonds (distance) C4'-P energy: -33.010
bonds (distance) P-C4' energy: -30.752
flat angles C4'-P-C4' energy: -35.833
flat angles P-C4'-P energy: -26.365
tors. eta vs tors. theta energy: -52.295
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -642.247455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.247455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.681815 (E_RNA)
where:
Base-Base interactions energy: -474.536
where: short stacking energy: -199.887
Base-Backbone interact. energy: -0.246
local terms energy: -167.900529
where:
bonds (distance) C4'-P energy: -27.417
bonds (distance) P-C4' energy: -26.024
flat angles C4'-P-C4' energy: -43.403
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -46.362
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -643.342029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.342029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.005321 (E_RNA)
where:
Base-Base interactions energy: -466.275
where: short stacking energy: -200.910
Base-Backbone interact. energy: -0.296
local terms energy: -177.434501
where:
bonds (distance) C4'-P energy: -26.201
bonds (distance) P-C4' energy: -34.699
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -25.965
tors. eta vs tors. theta energy: -58.780
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -620.522839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.522839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.263602 (E_RNA)
where:
Base-Base interactions energy: -450.623
where: short stacking energy: -192.900
Base-Backbone interact. energy: -0.188
local terms energy: -170.451809
where:
bonds (distance) C4'-P energy: -21.240
bonds (distance) P-C4' energy: -36.088
flat angles C4'-P-C4' energy: -35.607
flat angles P-C4'-P energy: -27.752
tors. eta vs tors. theta energy: -49.765
Dist. restrs. and SS energy: 0.741 (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: 10
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -620.316699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.316699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.358279 (E_RNA)
where:
Base-Base interactions energy: -424.808
where: short stacking energy: -175.899
Base-Backbone interact. energy: -0.555
local terms energy: -196.994764
where:
bonds (distance) C4'-P energy: -35.074
bonds (distance) P-C4' energy: -36.982
flat angles C4'-P-C4' energy: -40.675
flat angles P-C4'-P energy: -32.519
tors. eta vs tors. theta energy: -51.744
Dist. restrs. and SS energy: 2.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -607.454984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.454984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.763126 (E_RNA)
where:
Base-Base interactions energy: -430.028
where: short stacking energy: -176.258
Base-Backbone interact. energy: -0.526
local terms energy: -177.209212
where:
bonds (distance) C4'-P energy: -32.376
bonds (distance) P-C4' energy: -35.830
flat angles C4'-P-C4' energy: -36.073
flat angles P-C4'-P energy: -24.734
tors. eta vs tors. theta energy: -48.195
Dist. restrs. and SS energy: 0.308 (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: 8
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -737.220573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.220573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.334430 (E_RNA)
where:
Base-Base interactions energy: -526.164
where: short stacking energy: -204.311
Base-Backbone interact. energy: -0.189
local terms energy: -210.980588
where:
bonds (distance) C4'-P energy: -40.137
bonds (distance) P-C4' energy: -38.727
flat angles C4'-P-C4' energy: -45.279
flat angles P-C4'-P energy: -31.304
tors. eta vs tors. theta energy: -55.534
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -706.740365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.740365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.958591 (E_RNA)
where:
Base-Base interactions energy: -502.604
where: short stacking energy: -214.437
Base-Backbone interact. energy: 0.987
local terms energy: -205.341865
where:
bonds (distance) C4'-P energy: -32.866
bonds (distance) P-C4' energy: -37.912
flat angles C4'-P-C4' energy: -41.578
flat angles P-C4'-P energy: -33.264
tors. eta vs tors. theta energy: -59.721
Dist. restrs. and SS energy: 0.218 (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: 1
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -702.317360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.317360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.715990 (E_RNA)
where:
Base-Base interactions energy: -498.819
where: short stacking energy: -214.897
Base-Backbone interact. energy: -1.220
local terms energy: -202.677283
where:
bonds (distance) C4'-P energy: -39.987
bonds (distance) P-C4' energy: -35.158
flat angles C4'-P-C4' energy: -42.920
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -59.697
Dist. restrs. and SS energy: 0.399 (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: 6
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -682.818836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.818836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.184821 (E_RNA)
where:
Base-Base interactions energy: -476.403
where: short stacking energy: -203.115
Base-Backbone interact. energy: 0.064
local terms energy: -206.845954
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -40.388
flat angles C4'-P-C4' energy: -46.546
flat angles P-C4'-P energy: -29.780
tors. eta vs tors. theta energy: -60.621
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -668.443969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.443969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.346495 (E_RNA)
where:
Base-Base interactions energy: -477.059
where: short stacking energy: -197.096
Base-Backbone interact. energy: -0.197
local terms energy: -192.090326
where:
bonds (distance) C4'-P energy: -34.598
bonds (distance) P-C4' energy: -32.094
flat angles C4'-P-C4' energy: -42.574
flat angles P-C4'-P energy: -26.827
tors. eta vs tors. theta energy: -55.997
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -634.347394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.347394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.863265 (E_RNA)
where:
Base-Base interactions energy: -450.290
where: short stacking energy: -177.528
Base-Backbone interact. energy: -1.106
local terms energy: -183.467121
where:
bonds (distance) C4'-P energy: -34.181
bonds (distance) P-C4' energy: -30.171
flat angles C4'-P-C4' energy: -39.212
flat angles P-C4'-P energy: -31.959
tors. eta vs tors. theta energy: -47.943
Dist. restrs. and SS energy: 0.516 (S_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: 70
Temperature: 1.200000
Total energy: -659.660957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.660957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.809487 (E_RNA)
where:
Base-Base interactions energy: -469.828
where: short stacking energy: -183.619
Base-Backbone interact. energy: 0.610
local terms energy: -190.592013
where:
bonds (distance) C4'-P energy: -33.324
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -43.699
flat angles P-C4'-P energy: -30.830
tors. eta vs tors. theta energy: -55.348
Dist. restrs. and SS energy: 0.149 (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: 9
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -639.171199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.171199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.341565 (E_RNA)
where:
Base-Base interactions energy: -469.284
where: short stacking energy: -198.309
Base-Backbone interact. energy: -1.354
local terms energy: -169.703881
where:
bonds (distance) C4'-P energy: -31.900
bonds (distance) P-C4' energy: -13.907
flat angles C4'-P-C4' energy: -40.083
flat angles P-C4'-P energy: -26.277
tors. eta vs tors. theta energy: -57.536
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -626.412856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.412856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.782034 (E_RNA)
where:
Base-Base interactions energy: -445.795
where: short stacking energy: -181.193
Base-Backbone interact. energy: 0.260
local terms energy: -181.246520
where:
bonds (distance) C4'-P energy: -31.230
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -38.354
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -57.851
Dist. restrs. and SS energy: 0.369 (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: 10
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -602.439214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.439214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.827238 (E_RNA)
where:
Base-Base interactions energy: -445.204
where: short stacking energy: -174.578
Base-Backbone interact. energy: -0.275
local terms energy: -157.348481
where:
bonds (distance) C4'-P energy: -30.702
bonds (distance) P-C4' energy: -24.318
flat angles C4'-P-C4' energy: -32.713
flat angles P-C4'-P energy: -16.602
tors. eta vs tors. theta energy: -53.013
Dist. restrs. and SS energy: 0.388 (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: 8
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -735.819680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.819680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.853182 (E_RNA)
where:
Base-Base interactions energy: -532.603
where: short stacking energy: -211.823
Base-Backbone interact. energy: 2.337
local terms energy: -205.587492
where:
bonds (distance) C4'-P energy: -38.222
bonds (distance) P-C4' energy: -39.833
flat angles C4'-P-C4' energy: -39.647
flat angles P-C4'-P energy: -34.422
tors. eta vs tors. theta energy: -53.463
Dist. restrs. and SS energy: 0.034 (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: 1
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -711.782795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.782795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.083368 (E_RNA)
where:
Base-Base interactions energy: -498.192
where: short stacking energy: -207.288
Base-Backbone interact. energy: -0.101
local terms energy: -213.790580
where:
bonds (distance) C4'-P energy: -35.200
bonds (distance) P-C4' energy: -40.172
flat angles C4'-P-C4' energy: -44.606
flat angles P-C4'-P energy: -33.215
tors. eta vs tors. theta energy: -60.598
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -694.044512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.044512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.224341 (E_RNA)
where:
Base-Base interactions energy: -496.558
where: short stacking energy: -211.054
Base-Backbone interact. energy: -0.369
local terms energy: -197.297419
where:
bonds (distance) C4'-P energy: -28.476
bonds (distance) P-C4' energy: -38.312
flat angles C4'-P-C4' energy: -41.683
flat angles P-C4'-P energy: -31.314
tors. eta vs tors. theta energy: -57.513
Dist. restrs. and SS energy: 0.180 (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: 3
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -665.957589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.957589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.397692 (E_RNA)
where:
Base-Base interactions energy: -472.378
where: short stacking energy: -199.240
Base-Backbone interact. energy: -0.141
local terms energy: -193.878360
where:
bonds (distance) C4'-P energy: -34.844
bonds (distance) P-C4' energy: -35.660
flat angles C4'-P-C4' energy: -40.880
flat angles P-C4'-P energy: -32.200
tors. eta vs tors. theta energy: -50.293
Dist. restrs. and SS energy: 0.440 (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: 6
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -654.416616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.416616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.816947 (E_RNA)
where:
Base-Base interactions energy: -467.418
where: short stacking energy: -184.207
Base-Backbone interact. energy: -0.514
local terms energy: -186.884493
where:
bonds (distance) C4'-P energy: -38.366
bonds (distance) P-C4' energy: -40.506
flat angles C4'-P-C4' energy: -37.064
flat angles P-C4'-P energy: -24.967
tors. eta vs tors. theta energy: -45.982
Dist. restrs. and SS energy: 0.400 (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: 5
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -655.129832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.129832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.503520 (E_RNA)
where:
Base-Base interactions energy: -469.268
where: short stacking energy: -199.032
Base-Backbone interact. energy: -0.437
local terms energy: -185.798662
where:
bonds (distance) C4'-P energy: -34.127
bonds (distance) P-C4' energy: -37.004
flat angles C4'-P-C4' energy: -38.886
flat angles P-C4'-P energy: -22.597
tors. eta vs tors. theta energy: -53.184
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -630.581317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.581317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.857737 (E_RNA)
where:
Base-Base interactions energy: -449.024
where: short stacking energy: -175.445
Base-Backbone interact. energy: 0.880
local terms energy: -182.712985
where:
bonds (distance) C4'-P energy: -33.878
bonds (distance) P-C4' energy: -39.601
flat angles C4'-P-C4' energy: -39.601
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -48.508
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -632.371413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.371413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.748955 (E_RNA)
where:
Base-Base interactions energy: -461.145
where: short stacking energy: -182.669
Base-Backbone interact. energy: -1.128
local terms energy: -170.475801
where:
bonds (distance) C4'-P energy: -38.785
bonds (distance) P-C4' energy: -32.690
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -17.870
tors. eta vs tors. theta energy: -50.741
Dist. restrs. and SS energy: 0.378 (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: 4
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -625.192587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.192587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.653009 (E_RNA)
where:
Base-Base interactions energy: -450.456
where: short stacking energy: -181.918
Base-Backbone interact. energy: 0.046
local terms energy: -175.243163
where:
bonds (distance) C4'-P energy: -35.985
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -31.958
tors. eta vs tors. theta energy: -48.126
Dist. restrs. and SS energy: 0.460 (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: 10
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -605.851244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.851244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.298100 (E_RNA)
where:
Base-Base interactions energy: -451.904
where: short stacking energy: -179.870
Base-Backbone interact. energy: 0.204
local terms energy: -154.598068
where:
bonds (distance) C4'-P energy: -23.615
bonds (distance) P-C4' energy: -22.391
flat angles C4'-P-C4' energy: -37.078
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -49.535
Dist. restrs. and SS energy: 0.447 (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: 1
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -714.591097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.591097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.034285 (E_RNA)
where:
Base-Base interactions energy: -506.898
where: short stacking energy: -221.891
Base-Backbone interact. energy: -0.143
local terms energy: -207.993159
where:
bonds (distance) C4'-P energy: -40.449
bonds (distance) P-C4' energy: -33.460
flat angles C4'-P-C4' energy: -46.195
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -63.014
Dist. restrs. and SS energy: 0.443 (S_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: 72
Temperature: 0.950000
Total energy: -735.972610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.972610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.370018 (E_RNA)
where:
Base-Base interactions energy: -520.477
where: short stacking energy: -213.967
Base-Backbone interact. energy: -2.744
local terms energy: -213.149362
where:
bonds (distance) C4'-P energy: -41.384
bonds (distance) P-C4' energy: -40.679
flat angles C4'-P-C4' energy: -41.104
flat angles P-C4'-P energy: -30.044
tors. eta vs tors. theta energy: -59.937
Dist. restrs. and SS energy: 0.397 (S_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: 72
Temperature: 1.000000
Total energy: -689.275912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.275912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.478594 (E_RNA)
where:
Base-Base interactions energy: -490.042
where: short stacking energy: -205.238
Base-Backbone interact. energy: -1.101
local terms energy: -198.336316
where:
bonds (distance) C4'-P energy: -40.644
bonds (distance) P-C4' energy: -36.897
flat angles C4'-P-C4' energy: -43.228
flat angles P-C4'-P energy: -22.001
tors. eta vs tors. theta energy: -55.566
Dist. restrs. and SS energy: 0.203 (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: 7
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -680.164605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.164605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.316987 (E_RNA)
where:
Base-Base interactions energy: -477.004
where: short stacking energy: -195.471
Base-Backbone interact. energy: -0.738
local terms energy: -202.574276
where:
bonds (distance) C4'-P energy: -34.467
bonds (distance) P-C4' energy: -39.289
flat angles C4'-P-C4' energy: -42.585
flat angles P-C4'-P energy: -30.187
tors. eta vs tors. theta energy: -56.046
Dist. restrs. and SS energy: 0.152 (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: 6
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -671.757939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.757939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.362713 (E_RNA)
where:
Base-Base interactions energy: -483.520
where: short stacking energy: -201.704
Base-Backbone interact. energy: -0.500
local terms energy: -188.342773
where:
bonds (distance) C4'-P energy: -35.005
bonds (distance) P-C4' energy: -27.583
flat angles C4'-P-C4' energy: -44.121
flat angles P-C4'-P energy: -28.503
tors. eta vs tors. theta energy: -53.132
Dist. restrs. and SS energy: 0.605 (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: 5
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -656.372953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.372953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.572011 (E_RNA)
where:
Base-Base interactions energy: -461.527
where: short stacking energy: -190.203
Base-Backbone interact. energy: -0.492
local terms energy: -194.553285
where:
bonds (distance) C4'-P energy: -33.203
bonds (distance) P-C4' energy: -32.442
flat angles C4'-P-C4' energy: -39.353
flat angles P-C4'-P energy: -33.037
tors. eta vs tors. theta energy: -56.519
Dist. restrs. and SS energy: 0.199 (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: 9
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -635.132910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.132910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.604751 (E_RNA)
where:
Base-Base interactions energy: -446.006
where: short stacking energy: -177.657
Base-Backbone interact. energy: -0.727
local terms energy: -188.871386
where:
bonds (distance) C4'-P energy: -32.385
bonds (distance) P-C4' energy: -32.476
flat angles C4'-P-C4' energy: -42.548
flat angles P-C4'-P energy: -30.952
tors. eta vs tors. theta energy: -50.511
Dist. restrs. and SS energy: 0.472 (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: 2
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -617.093636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.093636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.926880 (E_RNA)
where:
Base-Base interactions energy: -449.172
where: short stacking energy: -179.173
Base-Backbone interact. energy: 0.145
local terms energy: -168.899696
where:
bonds (distance) C4'-P energy: -33.395
bonds (distance) P-C4' energy: -32.271
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -20.879
tors. eta vs tors. theta energy: -51.010
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -624.311354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.311354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.080091 (E_RNA)
where:
Base-Base interactions energy: -450.470
where: short stacking energy: -187.225
Base-Backbone interact. energy: -0.371
local terms energy: -174.238309
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -31.492
flat angles C4'-P-C4' energy: -36.614
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -55.977
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -611.311736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.311736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.221601 (E_RNA)
where:
Base-Base interactions energy: -438.606
where: short stacking energy: -185.683
Base-Backbone interact. energy: 1.095
local terms energy: -174.710244
where:
bonds (distance) C4'-P energy: -39.125
bonds (distance) P-C4' energy: -27.155
flat angles C4'-P-C4' energy: -37.122
flat angles P-C4'-P energy: -21.742
tors. eta vs tors. theta energy: -49.567
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -719.340016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.340016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.445791 (E_RNA)
where:
Base-Base interactions energy: -509.836
where: short stacking energy: -218.138
Base-Backbone interact. energy: -0.227
local terms energy: -209.383045
where:
bonds (distance) C4'-P energy: -36.248
bonds (distance) P-C4' energy: -38.595
flat angles C4'-P-C4' energy: -40.531
flat angles P-C4'-P energy: -30.734
tors. eta vs tors. theta energy: -63.275
Dist. restrs. and SS energy: 0.106 (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: 73
Temperature: 0.950000
Total energy: -730.840858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.840858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.308213 (E_RNA)
where:
Base-Base interactions energy: -515.864
where: short stacking energy: -208.900
Base-Backbone interact. energy: 0.124
local terms energy: -215.568755
where:
bonds (distance) C4'-P energy: -38.900
bonds (distance) P-C4' energy: -41.495
flat angles C4'-P-C4' energy: -45.293
flat angles P-C4'-P energy: -33.813
tors. eta vs tors. theta energy: -56.068
Dist. restrs. and SS energy: 0.467 (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: 3
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -691.166471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.166471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.703234 (E_RNA)
where:
Base-Base interactions energy: -478.993
where: short stacking energy: -213.828
Base-Backbone interact. energy: 0.430
local terms energy: -213.140007
where:
bonds (distance) C4'-P energy: -37.514
bonds (distance) P-C4' energy: -39.079
flat angles C4'-P-C4' energy: -45.897
flat angles P-C4'-P energy: -30.746
tors. eta vs tors. theta energy: -59.904
Dist. restrs. and SS energy: 0.537 (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: 7
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -680.939722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.939722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.973362 (E_RNA)
where:
Base-Base interactions energy: -490.797
where: short stacking energy: -203.328
Base-Backbone interact. energy: -0.141
local terms energy: -190.035349
where:
bonds (distance) C4'-P energy: -32.297
bonds (distance) P-C4' energy: -32.052
flat angles C4'-P-C4' energy: -43.595
flat angles P-C4'-P energy: -30.684
tors. eta vs tors. theta energy: -51.407
Dist. restrs. and SS energy: 0.034 (S_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: 73
Temperature: 1.100000
Total energy: -669.887304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.887304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.164426 (E_RNA)
where:
Base-Base interactions energy: -477.057
where: short stacking energy: -202.611
Base-Backbone interact. energy: -0.062
local terms energy: -193.046072
where:
bonds (distance) C4'-P energy: -35.100
bonds (distance) P-C4' energy: -35.841
flat angles C4'-P-C4' energy: -34.575
flat angles P-C4'-P energy: -29.874
tors. eta vs tors. theta energy: -57.656
Dist. restrs. and SS energy: 0.277 (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: 5
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -658.914098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.914098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.232535 (E_RNA)
where:
Base-Base interactions energy: -477.205
where: short stacking energy: -194.687
Base-Backbone interact. energy: -2.042
local terms energy: -179.985493
where:
bonds (distance) C4'-P energy: -27.066
bonds (distance) P-C4' energy: -29.168
flat angles C4'-P-C4' energy: -43.002
flat angles P-C4'-P energy: -26.726
tors. eta vs tors. theta energy: -54.022
Dist. restrs. and SS energy: 0.318 (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: 9
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -647.675900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.675900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.208348 (E_RNA)
where:
Base-Base interactions energy: -460.297
where: short stacking energy: -189.341
Base-Backbone interact. energy: -0.252
local terms energy: -187.658699
where:
bonds (distance) C4'-P energy: -32.539
bonds (distance) P-C4' energy: -37.705
flat angles C4'-P-C4' energy: -43.318
flat angles P-C4'-P energy: -25.527
tors. eta vs tors. theta energy: -48.568
Dist. restrs. and SS energy: 0.532 (S_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: 73
Temperature: 1.250000
Total energy: -619.598905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.598905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.947697 (E_RNA)
where:
Base-Base interactions energy: -442.373
where: short stacking energy: -173.501
Base-Backbone interact. energy: 0.751
local terms energy: -178.325837
where:
bonds (distance) C4'-P energy: -31.516
bonds (distance) P-C4' energy: -31.654
flat angles C4'-P-C4' energy: -35.710
flat angles P-C4'-P energy: -30.877
tors. eta vs tors. theta energy: -48.570
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -619.983565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.983565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.914767 (E_RNA)
where:
Base-Base interactions energy: -439.654
where: short stacking energy: -170.153
Base-Backbone interact. energy: 0.156
local terms energy: -181.417330
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -39.745
flat angles C4'-P-C4' energy: -37.438
flat angles P-C4'-P energy: -29.224
tors. eta vs tors. theta energy: -46.743
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -608.772001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.772001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.622532 (E_RNA)
where:
Base-Base interactions energy: -439.642
where: short stacking energy: -183.432
Base-Backbone interact. energy: -0.165
local terms energy: -169.815547
where:
bonds (distance) C4'-P energy: -23.683
bonds (distance) P-C4' energy: -34.436
flat angles C4'-P-C4' energy: -38.960
flat angles P-C4'-P energy: -25.570
tors. eta vs tors. theta energy: -47.166
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -740.008756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.008756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.181964 (E_RNA)
where:
Base-Base interactions energy: -527.645
where: short stacking energy: -218.757
Base-Backbone interact. energy: -0.916
local terms energy: -211.620190
where:
bonds (distance) C4'-P energy: -40.540
bonds (distance) P-C4' energy: -41.986
flat angles C4'-P-C4' energy: -42.682
flat angles P-C4'-P energy: -27.708
tors. eta vs tors. theta energy: -58.704
Dist. restrs. and SS energy: 0.173 (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: 1
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -715.993976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.993976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.440531 (E_RNA)
where:
Base-Base interactions energy: -509.636
where: short stacking energy: -224.342
Base-Backbone interact. energy: -0.005
local terms energy: -206.799078
where:
bonds (distance) C4'-P energy: -36.725
bonds (distance) P-C4' energy: -36.573
flat angles C4'-P-C4' energy: -40.271
flat angles P-C4'-P energy: -30.608
tors. eta vs tors. theta energy: -62.622
Dist. restrs. and SS energy: 0.447 (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: 3
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -685.238346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.238346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.514410 (E_RNA)
where:
Base-Base interactions energy: -490.556
where: short stacking energy: -194.730
Base-Backbone interact. energy: -1.194
local terms energy: -193.764321
where:
bonds (distance) C4'-P energy: -36.889
bonds (distance) P-C4' energy: -34.262
flat angles C4'-P-C4' energy: -41.951
flat angles P-C4'-P energy: -26.796
tors. eta vs tors. theta energy: -53.867
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -679.023096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.023096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.329789 (E_RNA)
where:
Base-Base interactions energy: -475.641
where: short stacking energy: -200.897
Base-Backbone interact. energy: -0.845
local terms energy: -202.843806
where:
bonds (distance) C4'-P energy: -40.760
bonds (distance) P-C4' energy: -39.222
flat angles C4'-P-C4' energy: -40.476
flat angles P-C4'-P energy: -25.854
tors. eta vs tors. theta energy: -56.532
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -650.032579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.032579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.541517 (E_RNA)
where:
Base-Base interactions energy: -458.870
where: short stacking energy: -184.327
Base-Backbone interact. energy: -0.501
local terms energy: -191.170502
where:
bonds (distance) C4'-P energy: -33.199
bonds (distance) P-C4' energy: -36.535
flat angles C4'-P-C4' energy: -38.199
flat angles P-C4'-P energy: -33.019
tors. eta vs tors. theta energy: -50.218
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: 6, replica: 6
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -652.214238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.214238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.517149 (E_RNA)
where:
Base-Base interactions energy: -468.203
where: short stacking energy: -199.008
Base-Backbone interact. energy: 2.250
local terms energy: -186.564099
where:
bonds (distance) C4'-P energy: -37.100
bonds (distance) P-C4' energy: -33.121
flat angles C4'-P-C4' energy: -38.145
flat angles P-C4'-P energy: -25.703
tors. eta vs tors. theta energy: -52.494
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -642.257578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.257578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.946808 (E_RNA)
where:
Base-Base interactions energy: -469.675
where: short stacking energy: -189.561
Base-Backbone interact. energy: -1.574
local terms energy: -171.698321
where:
bonds (distance) C4'-P energy: -28.672
bonds (distance) P-C4' energy: -33.571
flat angles C4'-P-C4' energy: -38.275
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -48.996
Dist. restrs. and SS energy: 0.689 (S_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: 74
Temperature: 1.250000
Total energy: -620.094069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.094069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.523648 (E_RNA)
where:
Base-Base interactions energy: -444.489
where: short stacking energy: -178.628
Base-Backbone interact. energy: -0.531
local terms energy: -175.503599
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -29.384
flat angles C4'-P-C4' energy: -34.381
flat angles P-C4'-P energy: -29.161
tors. eta vs tors. theta energy: -54.301
Dist. restrs. and SS energy: 0.430 (S_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: 74
Temperature: 1.300000
Total energy: -614.192261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.192261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.245062 (E_RNA)
where:
Base-Base interactions energy: -443.518
where: short stacking energy: -184.296
Base-Backbone interact. energy: -0.007
local terms energy: -171.720147
where:
bonds (distance) C4'-P energy: -22.836
bonds (distance) P-C4' energy: -34.942
flat angles C4'-P-C4' energy: -33.891
flat angles P-C4'-P energy: -26.218
tors. eta vs tors. theta energy: -53.833
Dist. restrs. and SS energy: 1.053 (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: 4
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -587.852319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.852319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.049484 (E_RNA)
where:
Base-Base interactions energy: -437.587
where: short stacking energy: -167.516
Base-Backbone interact. energy: -1.308
local terms energy: -149.155127
where:
bonds (distance) C4'-P energy: -28.456
bonds (distance) P-C4' energy: -30.104
flat angles C4'-P-C4' energy: -33.522
flat angles P-C4'-P energy: -12.066
tors. eta vs tors. theta energy: -45.006
Dist. restrs. and SS energy: 0.197 (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: 8
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -728.033201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.033201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.573896 (E_RNA)
where:
Base-Base interactions energy: -513.891
where: short stacking energy: -212.864
Base-Backbone interact. energy: -2.101
local terms energy: -212.582605
where:
bonds (distance) C4'-P energy: -40.595
bonds (distance) P-C4' energy: -41.158
flat angles C4'-P-C4' energy: -41.009
flat angles P-C4'-P energy: -30.178
tors. eta vs tors. theta energy: -59.642
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -711.010653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.010653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.699810 (E_RNA)
where:
Base-Base interactions energy: -499.370
where: short stacking energy: -221.222
Base-Backbone interact. energy: 0.243
local terms energy: -212.572638
where:
bonds (distance) C4'-P energy: -38.492
bonds (distance) P-C4' energy: -37.587
flat angles C4'-P-C4' energy: -45.343
flat angles P-C4'-P energy: -28.655
tors. eta vs tors. theta energy: -62.495
Dist. restrs. and SS energy: 0.689 (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: 3
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -687.607169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.607169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.011547 (E_RNA)
where:
Base-Base interactions energy: -485.239
where: short stacking energy: -199.756
Base-Backbone interact. energy: 0.113
local terms energy: -202.885421
where:
bonds (distance) C4'-P energy: -33.448
bonds (distance) P-C4' energy: -38.321
flat angles C4'-P-C4' energy: -42.258
flat angles P-C4'-P energy: -33.041
tors. eta vs tors. theta energy: -55.818
Dist. restrs. and SS energy: 0.404 (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: 7
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -671.829052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.829052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.532315 (E_RNA)
where:
Base-Base interactions energy: -471.751
where: short stacking energy: -197.232
Base-Backbone interact. energy: -0.826
local terms energy: -199.955251
where:
bonds (distance) C4'-P energy: -36.126
bonds (distance) P-C4' energy: -34.175
flat angles C4'-P-C4' energy: -40.162
flat angles P-C4'-P energy: -33.841
tors. eta vs tors. theta energy: -55.652
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -663.118038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.118038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.765661 (E_RNA)
where:
Base-Base interactions energy: -470.465
where: short stacking energy: -193.449
Base-Backbone interact. energy: -0.411
local terms energy: -192.888980
where:
bonds (distance) C4'-P energy: -34.184
bonds (distance) P-C4' energy: -31.822
flat angles C4'-P-C4' energy: -38.886
flat angles P-C4'-P energy: -31.141
tors. eta vs tors. theta energy: -56.855
Dist. restrs. and SS energy: 0.648 (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: 6
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -646.439279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.439279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.620588 (E_RNA)
where:
Base-Base interactions energy: -459.383
where: short stacking energy: -188.162
Base-Backbone interact. energy: -0.006
local terms energy: -187.230988
where:
bonds (distance) C4'-P energy: -34.887
bonds (distance) P-C4' energy: -30.907
flat angles C4'-P-C4' energy: -38.566
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -58.637
Dist. restrs. and SS energy: 0.181 (S_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: 75
Temperature: 1.200000
Total energy: -626.019259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.019259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.492484 (E_RNA)
where:
Base-Base interactions energy: -457.760
where: short stacking energy: -185.261
Base-Backbone interact. energy: 1.018
local terms energy: -169.751092
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -33.457
flat angles C4'-P-C4' energy: -35.003
flat angles P-C4'-P energy: -23.365
tors. eta vs tors. theta energy: -49.158
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -618.690272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.690272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.655188 (E_RNA)
where:
Base-Base interactions energy: -447.913
where: short stacking energy: -185.121
Base-Backbone interact. energy: -0.492
local terms energy: -171.250105
where:
bonds (distance) C4'-P energy: -41.840
bonds (distance) P-C4' energy: -29.289
flat angles C4'-P-C4' energy: -32.549
flat angles P-C4'-P energy: -16.814
tors. eta vs tors. theta energy: -50.758
Dist. restrs. and SS energy: 0.965 (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: 9
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -608.082931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.082931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.881717 (E_RNA)
where:
Base-Base interactions energy: -439.348
where: short stacking energy: -178.923
Base-Backbone interact. energy: -1.384
local terms energy: -168.149577
where:
bonds (distance) C4'-P energy: -29.553
bonds (distance) P-C4' energy: -33.866
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -47.663
Dist. restrs. and SS energy: 0.799 (S_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: -602.465274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.465274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.900778 (E_RNA)
where:
Base-Base interactions energy: -441.382
where: short stacking energy: -177.206
Base-Backbone interact. energy: -0.046
local terms energy: -161.472791
where:
bonds (distance) C4'-P energy: -28.725
bonds (distance) P-C4' energy: -34.800
flat angles C4'-P-C4' energy: -34.248
flat angles P-C4'-P energy: -23.924
tors. eta vs tors. theta energy: -39.776
Dist. restrs. and SS energy: 0.436 (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: 1
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -710.055699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.055699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.411410 (E_RNA)
where:
Base-Base interactions energy: -506.620
where: short stacking energy: -218.152
Base-Backbone interact. energy: -0.669
local terms energy: -203.122619
where:
bonds (distance) C4'-P energy: -31.487
bonds (distance) P-C4' energy: -41.719
flat angles C4'-P-C4' energy: -43.105
flat angles P-C4'-P energy: -27.074
tors. eta vs tors. theta energy: -59.737
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -717.648133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.648133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.022069 (E_RNA)
where:
Base-Base interactions energy: -506.724
where: short stacking energy: -222.555
Base-Backbone interact. energy: -0.273
local terms energy: -211.024356
where:
bonds (distance) C4'-P energy: -41.471
bonds (distance) P-C4' energy: -41.514
flat angles C4'-P-C4' energy: -40.064
flat angles P-C4'-P energy: -29.828
tors. eta vs tors. theta energy: -58.146
Dist. restrs. and SS energy: 0.374 (S_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: 76
Temperature: 1.000000
Total energy: -693.624134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.624134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.998904 (E_RNA)
where:
Base-Base interactions energy: -493.472
where: short stacking energy: -212.064
Base-Backbone interact. energy: -0.509
local terms energy: -200.017358
where:
bonds (distance) C4'-P energy: -36.671
bonds (distance) P-C4' energy: -36.959
flat angles C4'-P-C4' energy: -41.437
flat angles P-C4'-P energy: -28.639
tors. eta vs tors. theta energy: -56.312
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -664.433016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.433016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.173212 (E_RNA)
where:
Base-Base interactions energy: -468.586
where: short stacking energy: -193.419
Base-Backbone interact. energy: -1.196
local terms energy: -195.391509
where:
bonds (distance) C4'-P energy: -35.510
bonds (distance) P-C4' energy: -27.109
flat angles C4'-P-C4' energy: -43.931
flat angles P-C4'-P energy: -32.998
tors. eta vs tors. theta energy: -55.843
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -682.165806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.165806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.989557 (E_RNA)
where:
Base-Base interactions energy: -480.385
where: short stacking energy: -208.715
Base-Backbone interact. energy: -1.056
local terms energy: -201.548887
where:
bonds (distance) C4'-P energy: -40.755
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -45.407
flat angles P-C4'-P energy: -27.825
tors. eta vs tors. theta energy: -59.128
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -675.977554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.977554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.831766 (E_RNA)
where:
Base-Base interactions energy: -471.942
where: short stacking energy: -200.142
Base-Backbone interact. energy: -1.186
local terms energy: -203.704227
where:
bonds (distance) C4'-P energy: -36.719
bonds (distance) P-C4' energy: -36.826
flat angles C4'-P-C4' energy: -43.668
flat angles P-C4'-P energy: -28.008
tors. eta vs tors. theta energy: -58.484
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -633.694069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.694069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.728061 (E_RNA)
where:
Base-Base interactions energy: -451.597
where: short stacking energy: -186.266
Base-Backbone interact. energy: -0.571
local terms energy: -182.559507
where:
bonds (distance) C4'-P energy: -30.678
bonds (distance) P-C4' energy: -37.643
flat angles C4'-P-C4' energy: -40.075
flat angles P-C4'-P energy: -24.302
tors. eta vs tors. theta energy: -49.861
Dist. restrs. and SS energy: 1.034 (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: 2
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -629.162991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.162991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.418322 (E_RNA)
where:
Base-Base interactions energy: -443.893
where: short stacking energy: -179.653
Base-Backbone interact. energy: -0.571
local terms energy: -184.954474
where:
bonds (distance) C4'-P energy: -35.972
bonds (distance) P-C4' energy: -34.433
flat angles C4'-P-C4' energy: -37.312
flat angles P-C4'-P energy: -25.887
tors. eta vs tors. theta energy: -51.350
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -610.152297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.152297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.957160 (E_RNA)
where:
Base-Base interactions energy: -445.051
where: short stacking energy: -182.242
Base-Backbone interact. energy: -0.122
local terms energy: -165.783707
where:
bonds (distance) C4'-P energy: -32.361
bonds (distance) P-C4' energy: -23.449
flat angles C4'-P-C4' energy: -32.464
flat angles P-C4'-P energy: -28.059
tors. eta vs tors. theta energy: -49.450
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -612.956751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.956751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.694294 (E_RNA)
where:
Base-Base interactions energy: -433.789
where: short stacking energy: -170.525
Base-Backbone interact. energy: -1.326
local terms energy: -178.579669
where:
bonds (distance) C4'-P energy: -30.494
bonds (distance) P-C4' energy: -35.907
flat angles C4'-P-C4' energy: -34.097
flat angles P-C4'-P energy: -28.994
tors. eta vs tors. theta energy: -49.087
Dist. restrs. and SS energy: 0.738 (S_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: 77
Temperature: 0.900000
Total energy: -710.241796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.241796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.565973 (E_RNA)
where:
Base-Base interactions energy: -504.013
where: short stacking energy: -213.787
Base-Backbone interact. energy: -0.553
local terms energy: -205.999603
where:
bonds (distance) C4'-P energy: -33.839
bonds (distance) P-C4' energy: -40.557
flat angles C4'-P-C4' energy: -41.174
flat angles P-C4'-P energy: -29.345
tors. eta vs tors. theta energy: -61.084
Dist. restrs. and SS energy: 0.324 (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: 8
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -721.432174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.432174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.720897 (E_RNA)
where:
Base-Base interactions energy: -519.277
where: short stacking energy: -210.135
Base-Backbone interact. energy: 0.078
local terms energy: -202.521809
where:
bonds (distance) C4'-P energy: -40.591
bonds (distance) P-C4' energy: -39.936
flat angles C4'-P-C4' energy: -38.929
flat angles P-C4'-P energy: -25.835
tors. eta vs tors. theta energy: -57.232
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -697.377011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.377011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.317982 (E_RNA)
where:
Base-Base interactions energy: -490.831
where: short stacking energy: -201.150
Base-Backbone interact. energy: -0.181
local terms energy: -207.306068
where:
bonds (distance) C4'-P energy: -35.004
bonds (distance) P-C4' energy: -41.192
flat angles C4'-P-C4' energy: -44.964
flat angles P-C4'-P energy: -29.944
tors. eta vs tors. theta energy: -56.202
Dist. restrs. and SS energy: 0.941 (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: 77
Temperature: 1.050000
Total energy: -678.365711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.365711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.626631 (E_RNA)
where:
Base-Base interactions energy: -475.751
where: short stacking energy: -202.226
Base-Backbone interact. energy: -0.143
local terms energy: -202.733105
where:
bonds (distance) C4'-P energy: -29.848
bonds (distance) P-C4' energy: -37.173
flat angles C4'-P-C4' energy: -44.154
flat angles P-C4'-P energy: -34.646
tors. eta vs tors. theta energy: -56.913
Dist. restrs. and SS energy: 0.261 (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: 7
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -672.170443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.170443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.514111 (E_RNA)
where:
Base-Base interactions energy: -481.723
where: short stacking energy: -206.105
Base-Backbone interact. energy: -0.705
local terms energy: -190.085915
where:
bonds (distance) C4'-P energy: -35.178
bonds (distance) P-C4' energy: -33.053
flat angles C4'-P-C4' energy: -38.821
flat angles P-C4'-P energy: -28.005
tors. eta vs tors. theta energy: -55.028
Dist. restrs. and SS energy: 0.344 (S_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: 77
Temperature: 1.150000
Total energy: -671.837137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.837137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.360077 (E_RNA)
where:
Base-Base interactions energy: -473.167
where: short stacking energy: -202.955
Base-Backbone interact. energy: -0.014
local terms energy: -199.178705
where:
bonds (distance) C4'-P energy: -37.959
bonds (distance) P-C4' energy: -31.194
flat angles C4'-P-C4' energy: -40.922
flat angles P-C4'-P energy: -25.459
tors. eta vs tors. theta energy: -63.645
Dist. restrs. and SS energy: 0.523 (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: 5
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -628.567348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.567348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.801851 (E_RNA)
where:
Base-Base interactions energy: -456.871
where: short stacking energy: -189.393
Base-Backbone interact. energy: -0.488
local terms energy: -171.443051
where:
bonds (distance) C4'-P energy: -35.008
bonds (distance) P-C4' energy: -32.766
flat angles C4'-P-C4' energy: -34.289
flat angles P-C4'-P energy: -20.800
tors. eta vs tors. theta energy: -48.580
Dist. restrs. and SS energy: 0.235 (S_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: 77
Temperature: 1.250000
Total energy: -619.095682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.095682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.847658 (E_RNA)
where:
Base-Base interactions energy: -444.723
where: short stacking energy: -178.754
Base-Backbone interact. energy: -0.171
local terms energy: -174.953657
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -33.118
flat angles C4'-P-C4' energy: -36.002
flat angles P-C4'-P energy: -30.735
tors. eta vs tors. theta energy: -48.115
Dist. restrs. and SS energy: 0.752 (S_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: 77
Temperature: 1.300000
Total energy: -609.132195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.132195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.237711 (E_RNA)
where:
Base-Base interactions energy: -438.870
where: short stacking energy: -180.361
Base-Backbone interact. energy: 1.993
local terms energy: -173.360954
where:
bonds (distance) C4'-P energy: -32.298
bonds (distance) P-C4' energy: -39.831
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -22.685
tors. eta vs tors. theta energy: -48.266
Dist. restrs. and SS energy: 1.106 (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: 9
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -601.336252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.336252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.123526 (E_RNA)
where:
Base-Base interactions energy: -432.419
where: short stacking energy: -173.838
Base-Backbone interact. energy: -0.401
local terms energy: -169.303784
where:
bonds (distance) C4'-P energy: -30.264
bonds (distance) P-C4' energy: -34.096
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -24.345
tors. eta vs tors. theta energy: -47.639
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -713.492793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.492793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.969541 (E_RNA)
where:
Base-Base interactions energy: -495.434
where: short stacking energy: -196.922
Base-Backbone interact. energy: -0.501
local terms energy: -218.034430
where:
bonds (distance) C4'-P energy: -43.855
bonds (distance) P-C4' energy: -43.860
flat angles C4'-P-C4' energy: -45.061
flat angles P-C4'-P energy: -29.565
tors. eta vs tors. theta energy: -55.694
Dist. restrs. and SS energy: 0.477 (S_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: 78
Temperature: 0.950000
Total energy: -723.373894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.373894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.650906 (E_RNA)
where:
Base-Base interactions energy: -526.274
where: short stacking energy: -216.148
Base-Backbone interact. energy: -1.610
local terms energy: -195.766535
where:
bonds (distance) C4'-P energy: -30.469
bonds (distance) P-C4' energy: -40.786
flat angles C4'-P-C4' energy: -41.038
flat angles P-C4'-P energy: -27.373
tors. eta vs tors. theta energy: -56.101
Dist. restrs. and SS energy: 0.277 (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: 3
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -696.054601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.054601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.260417 (E_RNA)
where:
Base-Base interactions energy: -501.180
where: short stacking energy: -210.784
Base-Backbone interact. energy: -0.562
local terms energy: -194.517868
where:
bonds (distance) C4'-P energy: -37.058
bonds (distance) P-C4' energy: -33.038
flat angles C4'-P-C4' energy: -38.498
flat angles P-C4'-P energy: -30.201
tors. eta vs tors. theta energy: -55.723
Dist. restrs. and SS energy: 0.206 (S_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: 78
Temperature: 1.050000
Total energy: -663.349654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.349654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.689960 (E_RNA)
where:
Base-Base interactions energy: -468.735
where: short stacking energy: -192.101
Base-Backbone interact. energy: -0.151
local terms energy: -194.803388
where:
bonds (distance) C4'-P energy: -38.284
bonds (distance) P-C4' energy: -30.994
flat angles C4'-P-C4' energy: -44.273
flat angles P-C4'-P energy: -30.454
tors. eta vs tors. theta energy: -50.798
Dist. restrs. and SS energy: 0.340 (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: 10
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -654.944499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.944499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.760038 (E_RNA)
where:
Base-Base interactions energy: -460.828
where: short stacking energy: -195.799
Base-Backbone interact. energy: -0.181
local terms energy: -194.751047
where:
bonds (distance) C4'-P energy: -28.928
bonds (distance) P-C4' energy: -42.291
flat angles C4'-P-C4' energy: -37.840
flat angles P-C4'-P energy: -29.507
tors. eta vs tors. theta energy: -56.186
Dist. restrs. and SS energy: 0.816 (S_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: 78
Temperature: 1.150000
Total energy: -642.050259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.050259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.838691 (E_RNA)
where:
Base-Base interactions energy: -448.511
where: short stacking energy: -186.759
Base-Backbone interact. energy: -0.451
local terms energy: -193.876051
where:
bonds (distance) C4'-P energy: -36.537
bonds (distance) P-C4' energy: -36.171
flat angles C4'-P-C4' energy: -40.273
flat angles P-C4'-P energy: -26.893
tors. eta vs tors. theta energy: -54.002
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -641.959999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.959999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.382043 (E_RNA)
where:
Base-Base interactions energy: -464.486
where: short stacking energy: -185.058
Base-Backbone interact. energy: -0.702
local terms energy: -177.193735
where:
bonds (distance) C4'-P energy: -33.230
bonds (distance) P-C4' energy: -29.078
flat angles C4'-P-C4' energy: -40.902
flat angles P-C4'-P energy: -20.322
tors. eta vs tors. theta energy: -53.663
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -627.678576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.678576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.224676 (E_RNA)
where:
Base-Base interactions energy: -446.724
where: short stacking energy: -173.575
Base-Backbone interact. energy: 0.339
local terms energy: -181.839885
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -33.138
flat angles C4'-P-C4' energy: -41.821
flat angles P-C4'-P energy: -29.634
tors. eta vs tors. theta energy: -50.108
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -602.417154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.417154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.732292 (E_RNA)
where:
Base-Base interactions energy: -443.058
where: short stacking energy: -176.668
Base-Backbone interact. energy: -0.684
local terms energy: -158.990202
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -29.141
flat angles C4'-P-C4' energy: -35.243
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -46.180
Dist. restrs. and SS energy: 0.315 (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: 2
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -596.185253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.185253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.077310 (E_RNA)
where:
Base-Base interactions energy: -440.999
where: short stacking energy: -185.458
Base-Backbone interact. energy: 2.402
local terms energy: -158.480492
where:
bonds (distance) C4'-P energy: -25.454
bonds (distance) P-C4' energy: -23.400
flat angles C4'-P-C4' energy: -36.510
flat angles P-C4'-P energy: -24.279
tors. eta vs tors. theta energy: -48.838
Dist. restrs. and SS energy: 0.892 (S_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: 79
Temperature: 0.900000
Total energy: -729.107049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.107049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.420035 (E_RNA)
where:
Base-Base interactions energy: -519.963
where: short stacking energy: -216.532
Base-Backbone interact. energy: -1.659
local terms energy: -207.797924
where:
bonds (distance) C4'-P energy: -38.271
bonds (distance) P-C4' energy: -36.743
flat angles C4'-P-C4' energy: -38.968
flat angles P-C4'-P energy: -33.672
tors. eta vs tors. theta energy: -60.144
Dist. restrs. and SS energy: 0.313 (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: 8
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -715.516883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.516883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.807678 (E_RNA)
where:
Base-Base interactions energy: -528.396
where: short stacking energy: -220.431
Base-Backbone interact. energy: 1.448
local terms energy: -188.859933
where:
bonds (distance) C4'-P energy: -32.158
bonds (distance) P-C4' energy: -35.623
flat angles C4'-P-C4' energy: -41.131
flat angles P-C4'-P energy: -27.514
tors. eta vs tors. theta energy: -52.434
Dist. restrs. and SS energy: 0.291 (S_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: 79
Temperature: 1.000000
Total energy: -695.377178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.377178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.770817 (E_RNA)
where:
Base-Base interactions energy: -487.840
where: short stacking energy: -208.493
Base-Backbone interact. energy: 0.931
local terms energy: -208.862006
where:
bonds (distance) C4'-P energy: -32.023
bonds (distance) P-C4' energy: -46.228
flat angles C4'-P-C4' energy: -45.754
flat angles P-C4'-P energy: -29.586
tors. eta vs tors. theta energy: -55.270
Dist. restrs. and SS energy: 0.394 (S_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: 79
Temperature: 1.050000
Total energy: -675.287803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.287803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.064397 (E_RNA)
where:
Base-Base interactions energy: -485.278
where: short stacking energy: -203.619
Base-Backbone interact. energy: -0.123
local terms energy: -190.662663
where:
bonds (distance) C4'-P energy: -31.496
bonds (distance) P-C4' energy: -36.724
flat angles C4'-P-C4' energy: -39.728
flat angles P-C4'-P energy: -26.003
tors. eta vs tors. theta energy: -56.711
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -657.819057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.819057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.670689 (E_RNA)
where:
Base-Base interactions energy: -467.748
where: short stacking energy: -184.058
Base-Backbone interact. energy: -0.364
local terms energy: -190.558739
where:
bonds (distance) C4'-P energy: -39.624
bonds (distance) P-C4' energy: -31.600
flat angles C4'-P-C4' energy: -41.333
flat angles P-C4'-P energy: -24.871
tors. eta vs tors. theta energy: -53.130
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -648.198773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.198773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.129966 (E_RNA)
where:
Base-Base interactions energy: -462.460
where: short stacking energy: -197.619
Base-Backbone interact. energy: -0.413
local terms energy: -186.257211
where:
bonds (distance) C4'-P energy: -33.201
bonds (distance) P-C4' energy: -32.573
flat angles C4'-P-C4' energy: -42.993
flat angles P-C4'-P energy: -27.491
tors. eta vs tors. theta energy: -49.999
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -639.729985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.729985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.002624 (E_RNA)
where:
Base-Base interactions energy: -464.421
where: short stacking energy: -185.697
Base-Backbone interact. energy: -0.777
local terms energy: -174.804779
where:
bonds (distance) C4'-P energy: -28.885
bonds (distance) P-C4' energy: -40.124
flat angles C4'-P-C4' energy: -37.846
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -45.833
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -614.385210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.385210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.622552 (E_RNA)
where:
Base-Base interactions energy: -451.186
where: short stacking energy: -180.241
Base-Backbone interact. energy: -0.663
local terms energy: -162.773264
where:
bonds (distance) C4'-P energy: -16.404
bonds (distance) P-C4' energy: -27.512
flat angles C4'-P-C4' energy: -37.902
flat angles P-C4'-P energy: -32.468
tors. eta vs tors. theta energy: -48.488
Dist. restrs. and SS energy: 0.237 (S_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: 79
Temperature: 1.300000
Total energy: -609.568624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.568624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.928649 (E_RNA)
where:
Base-Base interactions energy: -437.114
where: short stacking energy: -165.512
Base-Backbone interact. energy: -0.275
local terms energy: -172.540347
where:
bonds (distance) C4'-P energy: -34.113
bonds (distance) P-C4' energy: -38.635
flat angles C4'-P-C4' energy: -31.815
flat angles P-C4'-P energy: -20.664
tors. eta vs tors. theta energy: -47.314
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -600.430952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.430952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.989955 (E_RNA)
where:
Base-Base interactions energy: -432.366
where: short stacking energy: -169.709
Base-Backbone interact. energy: -0.774
local terms energy: -167.850543
where:
bonds (distance) C4'-P energy: -35.902
bonds (distance) P-C4' energy: -33.045
flat angles C4'-P-C4' energy: -33.697
flat angles P-C4'-P energy: -15.230
tors. eta vs tors. theta energy: -49.976
Dist. restrs. and SS energy: 0.559 (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: 1
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -734.971055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.971055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.398587 (E_RNA)
where:
Base-Base interactions energy: -518.727
where: short stacking energy: -207.335
Base-Backbone interact. energy: -0.348
local terms energy: -216.324224
where:
bonds (distance) C4'-P energy: -38.487
bonds (distance) P-C4' energy: -42.876
flat angles C4'-P-C4' energy: -40.419
flat angles P-C4'-P energy: -33.046
tors. eta vs tors. theta energy: -61.495
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -722.589020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.589020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.886432 (E_RNA)
where:
Base-Base interactions energy: -513.366
where: short stacking energy: -207.793
Base-Backbone interact. energy: -0.807
local terms energy: -208.713936
where:
bonds (distance) C4'-P energy: -40.213
bonds (distance) P-C4' energy: -37.115
flat angles C4'-P-C4' energy: -46.197
flat angles P-C4'-P energy: -27.958
tors. eta vs tors. theta energy: -57.231
Dist. restrs. and SS energy: 0.297 (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: 3
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -695.610381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.610381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.836404 (E_RNA)
where:
Base-Base interactions energy: -490.859
where: short stacking energy: -209.067
Base-Backbone interact. energy: -0.538
local terms energy: -204.440052
where:
bonds (distance) C4'-P energy: -32.581
bonds (distance) P-C4' energy: -43.189
flat angles C4'-P-C4' energy: -37.205
flat angles P-C4'-P energy: -31.224
tors. eta vs tors. theta energy: -60.241
Dist. restrs. and SS energy: 0.226 (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: 10
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -680.071836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.071836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.739824 (E_RNA)
where:
Base-Base interactions energy: -487.483
where: short stacking energy: -202.376
Base-Backbone interact. energy: -0.919
local terms energy: -192.338355
where:
bonds (distance) C4'-P energy: -35.247
bonds (distance) P-C4' energy: -26.210
flat angles C4'-P-C4' energy: -47.667
flat angles P-C4'-P energy: -31.824
tors. eta vs tors. theta energy: -51.391
Dist. restrs. and SS energy: 0.668 (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: 6
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -685.858567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.858567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.728752 (E_RNA)
where:
Base-Base interactions energy: -481.346
where: short stacking energy: -213.052
Base-Backbone interact. energy: -0.171
local terms energy: -205.211641
where:
bonds (distance) C4'-P energy: -32.405
bonds (distance) P-C4' energy: -41.105
flat angles C4'-P-C4' energy: -41.164
flat angles P-C4'-P energy: -29.187
tors. eta vs tors. theta energy: -61.351
Dist. restrs. and SS energy: 0.870 (S_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: 80
Temperature: 1.150000
Total energy: -642.582771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.582771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.971841 (E_RNA)
where:
Base-Base interactions energy: -471.970
where: short stacking energy: -193.841
Base-Backbone interact. energy: -1.218
local terms energy: -169.783871
where:
bonds (distance) C4'-P energy: -28.335
bonds (distance) P-C4' energy: -24.003
flat angles C4'-P-C4' energy: -34.120
flat angles P-C4'-P energy: -25.434
tors. eta vs tors. theta energy: -57.891
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -650.321959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.321959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.642426 (E_RNA)
where:
Base-Base interactions energy: -469.525
where: short stacking energy: -190.954
Base-Backbone interact. energy: -0.216
local terms energy: -180.901516
where:
bonds (distance) C4'-P energy: -36.015
bonds (distance) P-C4' energy: -37.725
flat angles C4'-P-C4' energy: -30.490
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -52.846
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -631.607052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.607052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.855184 (E_RNA)
where:
Base-Base interactions energy: -459.474
where: short stacking energy: -179.281
Base-Backbone interact. energy: -0.604
local terms energy: -171.776989
where:
bonds (distance) C4'-P energy: -28.319
bonds (distance) P-C4' energy: -35.298
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -24.941
tors. eta vs tors. theta energy: -51.903
Dist. restrs. and SS energy: 0.248 (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: 9
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -619.639334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.639334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.020340 (E_RNA)
where:
Base-Base interactions energy: -447.217
where: short stacking energy: -181.188
Base-Backbone interact. energy: -0.554
local terms energy: -172.250093
where:
bonds (distance) C4'-P energy: -32.749
bonds (distance) P-C4' energy: -26.459
flat angles C4'-P-C4' energy: -34.264
flat angles P-C4'-P energy: -29.057
tors. eta vs tors. theta energy: -49.720
Dist. restrs. and SS energy: 0.381 (S_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: 80
Temperature: 1.350000
Total energy: -589.942498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.942498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.454370 (E_RNA)
where:
Base-Base interactions energy: -427.201
where: short stacking energy: -170.885
Base-Backbone interact. energy: -0.302
local terms energy: -163.951171
where:
bonds (distance) C4'-P energy: -34.955
bonds (distance) P-C4' energy: -28.341
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -23.494
tors. eta vs tors. theta energy: -44.360
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: 1, replica: 1
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -729.121340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.121340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.705583 (E_RNA)
where:
Base-Base interactions energy: -516.157
where: short stacking energy: -211.284
Base-Backbone interact. energy: -1.273
local terms energy: -212.275275
where:
bonds (distance) C4'-P energy: -33.694
bonds (distance) P-C4' energy: -38.850
flat angles C4'-P-C4' energy: -45.932
flat angles P-C4'-P energy: -34.694
tors. eta vs tors. theta energy: -59.105
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -714.250947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.250947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.729530 (E_RNA)
where:
Base-Base interactions energy: -509.625
where: short stacking energy: -207.537
Base-Backbone interact. energy: -1.531
local terms energy: -203.573316
where:
bonds (distance) C4'-P energy: -36.501
bonds (distance) P-C4' energy: -38.363
flat angles C4'-P-C4' energy: -44.254
flat angles P-C4'-P energy: -28.615
tors. eta vs tors. theta energy: -55.841
Dist. restrs. and SS energy: 0.479 (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: 3
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -686.641957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.641957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.966558 (E_RNA)
where:
Base-Base interactions energy: -497.991
where: short stacking energy: -196.206
Base-Backbone interact. energy: -0.465
local terms energy: -188.510798
where:
bonds (distance) C4'-P energy: -32.700
bonds (distance) P-C4' energy: -35.214
flat angles C4'-P-C4' energy: -40.009
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -56.412
Dist. restrs. and SS energy: 0.325 (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: 6
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -674.122501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.122501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.302580 (E_RNA)
where:
Base-Base interactions energy: -477.674
where: short stacking energy: -204.974
Base-Backbone interact. energy: -0.056
local terms energy: -196.573083
where:
bonds (distance) C4'-P energy: -35.621
bonds (distance) P-C4' energy: -32.370
flat angles C4'-P-C4' energy: -44.305
flat angles P-C4'-P energy: -27.330
tors. eta vs tors. theta energy: -56.948
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -665.136906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.136906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.921919 (E_RNA)
where:
Base-Base interactions energy: -475.965
where: short stacking energy: -198.740
Base-Backbone interact. energy: -0.227
local terms energy: -189.729493
where:
bonds (distance) C4'-P energy: -31.995
bonds (distance) P-C4' energy: -38.799
flat angles C4'-P-C4' energy: -37.371
flat angles P-C4'-P energy: -25.983
tors. eta vs tors. theta energy: -55.581
Dist. restrs. and SS energy: 0.785 (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: 5
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -656.842772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.842772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.546479 (E_RNA)
where:
Base-Base interactions energy: -476.148
where: short stacking energy: -197.466
Base-Backbone interact. energy: -0.663
local terms energy: -180.734522
where:
bonds (distance) C4'-P energy: -26.762
bonds (distance) P-C4' energy: -33.839
flat angles C4'-P-C4' energy: -40.238
flat angles P-C4'-P energy: -28.558
tors. eta vs tors. theta energy: -51.338
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -653.116424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.116424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.823847 (E_RNA)
where:
Base-Base interactions energy: -459.545
where: short stacking energy: -194.423
Base-Backbone interact. energy: -0.139
local terms energy: -194.140705
where:
bonds (distance) C4'-P energy: -38.720
bonds (distance) P-C4' energy: -30.024
flat angles C4'-P-C4' energy: -42.208
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -58.363
Dist. restrs. and SS energy: 0.707 (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: 7
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -619.111928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.111928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.709700 (E_RNA)
where:
Base-Base interactions energy: -450.989
where: short stacking energy: -182.884
Base-Backbone interact. energy: -0.555
local terms energy: -168.165310
where:
bonds (distance) C4'-P energy: -28.418
bonds (distance) P-C4' energy: -27.919
flat angles C4'-P-C4' energy: -39.474
flat angles P-C4'-P energy: -27.028
tors. eta vs tors. theta energy: -45.326
Dist. restrs. and SS energy: 0.598 (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: 81
Temperature: 1.300000
Total energy: -607.029487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.029487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.170883 (E_RNA)
where:
Base-Base interactions energy: -433.761
where: short stacking energy: -177.123
Base-Backbone interact. energy: 0.830
local terms energy: -174.239794
where:
bonds (distance) C4'-P energy: -27.804
bonds (distance) P-C4' energy: -29.770
flat angles C4'-P-C4' energy: -44.582
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -46.159
Dist. restrs. and SS energy: 0.141 (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: 2
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -618.933894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.933894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.629427 (E_RNA)
where:
Base-Base interactions energy: -439.744
where: short stacking energy: -180.409
Base-Backbone interact. energy: -0.100
local terms energy: -180.785915
where:
bonds (distance) C4'-P energy: -34.786
bonds (distance) P-C4' energy: -31.298
flat angles C4'-P-C4' energy: -35.803
flat angles P-C4'-P energy: -26.754
tors. eta vs tors. theta energy: -52.145
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: 1, replica: 1
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -715.758277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.758277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.957957 (E_RNA)
where:
Base-Base interactions energy: -500.167
where: short stacking energy: -211.693
Base-Backbone interact. energy: -0.157
local terms energy: -215.633956
where:
bonds (distance) C4'-P energy: -38.978
bonds (distance) P-C4' energy: -39.708
flat angles C4'-P-C4' energy: -45.912
flat angles P-C4'-P energy: -30.967
tors. eta vs tors. theta energy: -60.068
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -725.847762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.847762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.106898 (E_RNA)
where:
Base-Base interactions energy: -525.095
where: short stacking energy: -207.085
Base-Backbone interact. energy: -2.203
local terms energy: -198.808371
where:
bonds (distance) C4'-P energy: -37.349
bonds (distance) P-C4' energy: -38.472
flat angles C4'-P-C4' energy: -39.838
flat angles P-C4'-P energy: -30.490
tors. eta vs tors. theta energy: -52.660
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -691.899185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.899185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.086281 (E_RNA)
where:
Base-Base interactions energy: -487.887
where: short stacking energy: -201.158
Base-Backbone interact. energy: -0.567
local terms energy: -203.632364
where:
bonds (distance) C4'-P energy: -40.785
bonds (distance) P-C4' energy: -33.189
flat angles C4'-P-C4' energy: -44.523
flat angles P-C4'-P energy: -30.335
tors. eta vs tors. theta energy: -54.801
Dist. restrs. and SS energy: 0.187 (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: 3
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -679.287180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.287180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.879420 (E_RNA)
where:
Base-Base interactions energy: -489.139
where: short stacking energy: -194.484
Base-Backbone interact. energy: -2.224
local terms energy: -188.515820
where:
bonds (distance) C4'-P energy: -33.190
bonds (distance) P-C4' energy: -33.569
flat angles C4'-P-C4' energy: -37.648
flat angles P-C4'-P energy: -29.352
tors. eta vs tors. theta energy: -54.756
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -669.125277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.125277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.966102 (E_RNA)
where:
Base-Base interactions energy: -478.409
where: short stacking energy: -199.987
Base-Backbone interact. energy: -1.325
local terms energy: -190.232416
where:
bonds (distance) C4'-P energy: -32.322
bonds (distance) P-C4' energy: -38.105
flat angles C4'-P-C4' energy: -34.266
flat angles P-C4'-P energy: -29.801
tors. eta vs tors. theta energy: -55.738
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -655.165942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.165942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.425405 (E_RNA)
where:
Base-Base interactions energy: -471.720
where: short stacking energy: -190.673
Base-Backbone interact. energy: -0.223
local terms energy: -183.481888
where:
bonds (distance) C4'-P energy: -27.519
bonds (distance) P-C4' energy: -33.760
flat angles C4'-P-C4' energy: -39.099
flat angles P-C4'-P energy: -27.875
tors. eta vs tors. theta energy: -55.230
Dist. restrs. and SS energy: 0.259 (S_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: 82
Temperature: 1.200000
Total energy: -637.039090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.039090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.388670 (E_RNA)
where:
Base-Base interactions energy: -461.566
where: short stacking energy: -187.877
Base-Backbone interact. energy: -0.434
local terms energy: -175.388393
where:
bonds (distance) C4'-P energy: -32.962
bonds (distance) P-C4' energy: -27.103
flat angles C4'-P-C4' energy: -36.932
flat angles P-C4'-P energy: -29.870
tors. eta vs tors. theta energy: -48.521
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -634.073185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.073185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.603362 (E_RNA)
where:
Base-Base interactions energy: -449.156
where: short stacking energy: -179.523
Base-Backbone interact. energy: -0.214
local terms energy: -185.233302
where:
bonds (distance) C4'-P energy: -31.896
bonds (distance) P-C4' energy: -35.995
flat angles C4'-P-C4' energy: -44.215
flat angles P-C4'-P energy: -22.124
tors. eta vs tors. theta energy: -51.003
Dist. restrs. and SS energy: 0.530 (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: 9
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -608.546044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.546044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.222651 (E_RNA)
where:
Base-Base interactions energy: -434.184
where: short stacking energy: -175.729
Base-Backbone interact. energy: 0.311
local terms energy: -175.349771
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -34.718
flat angles C4'-P-C4' energy: -34.428
flat angles P-C4'-P energy: -26.903
tors. eta vs tors. theta energy: -52.654
Dist. restrs. and SS energy: 0.677 (S_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: 82
Temperature: 1.350000
Total energy: -605.614378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.614378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.480590 (E_RNA)
where:
Base-Base interactions energy: -442.191
where: short stacking energy: -178.420
Base-Backbone interact. energy: -0.634
local terms energy: -163.655695
where:
bonds (distance) C4'-P energy: -34.028
bonds (distance) P-C4' energy: -25.006
flat angles C4'-P-C4' energy: -35.151
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -47.108
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -704.855648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.855648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.064366 (E_RNA)
where:
Base-Base interactions energy: -495.642
where: short stacking energy: -205.008
Base-Backbone interact. energy: 0.383
local terms energy: -209.805672
where:
bonds (distance) C4'-P energy: -36.254
bonds (distance) P-C4' energy: -42.882
flat angles C4'-P-C4' energy: -40.373
flat angles P-C4'-P energy: -31.912
tors. eta vs tors. theta energy: -58.384
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -699.389060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.389060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.880713 (E_RNA)
where:
Base-Base interactions energy: -504.126
where: short stacking energy: -208.073
Base-Backbone interact. energy: 0.459
local terms energy: -196.214114
where:
bonds (distance) C4'-P energy: -38.212
bonds (distance) P-C4' energy: -27.609
flat angles C4'-P-C4' energy: -39.653
flat angles P-C4'-P energy: -30.432
tors. eta vs tors. theta energy: -60.308
Dist. restrs. and SS energy: 0.492 (S_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: 83
Temperature: 1.000000
Total energy: -700.662025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.662025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.112377 (E_RNA)
where:
Base-Base interactions energy: -501.854
where: short stacking energy: -200.153
Base-Backbone interact. energy: -1.045
local terms energy: -198.213257
where:
bonds (distance) C4'-P energy: -31.214
bonds (distance) P-C4' energy: -39.831
flat angles C4'-P-C4' energy: -43.345
flat angles P-C4'-P energy: -27.018
tors. eta vs tors. theta energy: -56.805
Dist. restrs. and SS energy: 0.450 (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: 3
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -667.915198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.915198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.416066 (E_RNA)
where:
Base-Base interactions energy: -472.465
where: short stacking energy: -189.843
Base-Backbone interact. energy: 1.566
local terms energy: -197.517186
where:
bonds (distance) C4'-P energy: -35.364
bonds (distance) P-C4' energy: -40.110
flat angles C4'-P-C4' energy: -39.849
flat angles P-C4'-P energy: -31.113
tors. eta vs tors. theta energy: -51.080
Dist. restrs. and SS energy: 0.501 (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: 10
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -654.660691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.660691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.269276 (E_RNA)
where:
Base-Base interactions energy: -467.154
where: short stacking energy: -189.715
Base-Backbone interact. energy: -0.368
local terms energy: -187.747125
where:
bonds (distance) C4'-P energy: -31.913
bonds (distance) P-C4' energy: -33.781
flat angles C4'-P-C4' energy: -42.684
flat angles P-C4'-P energy: -24.421
tors. eta vs tors. theta energy: -54.948
Dist. restrs. and SS energy: 0.609 (S_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: 83
Temperature: 1.150000
Total energy: -647.633691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.633691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.814093 (E_RNA)
where:
Base-Base interactions energy: -456.982
where: short stacking energy: -190.458
Base-Backbone interact. energy: -0.471
local terms energy: -190.360956
where:
bonds (distance) C4'-P energy: -31.354
bonds (distance) P-C4' energy: -32.398
flat angles C4'-P-C4' energy: -44.736
flat angles P-C4'-P energy: -27.635
tors. eta vs tors. theta energy: -54.238
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -619.900904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.900904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.123765 (E_RNA)
where:
Base-Base interactions energy: -435.775
where: short stacking energy: -180.285
Base-Backbone interact. energy: -0.209
local terms energy: -185.139738
where:
bonds (distance) C4'-P energy: -29.538
bonds (distance) P-C4' energy: -25.281
flat angles C4'-P-C4' energy: -45.232
flat angles P-C4'-P energy: -27.227
tors. eta vs tors. theta energy: -57.861
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -625.349609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.349609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.727771 (E_RNA)
where:
Base-Base interactions energy: -466.700
where: short stacking energy: -187.829
Base-Backbone interact. energy: -0.336
local terms energy: -158.690918
where:
bonds (distance) C4'-P energy: -21.268
bonds (distance) P-C4' energy: -32.369
flat angles C4'-P-C4' energy: -36.309
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -47.234
Dist. restrs. and SS energy: 0.378 (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: 4
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -605.740008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.740008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.950589 (E_RNA)
where:
Base-Base interactions energy: -452.467
where: short stacking energy: -184.559
Base-Backbone interact. energy: -0.088
local terms energy: -154.395702
where:
bonds (distance) C4'-P energy: -25.068
bonds (distance) P-C4' energy: -24.895
flat angles C4'-P-C4' energy: -34.629
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -46.061
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -594.460900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.460900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.913421 (E_RNA)
where:
Base-Base interactions energy: -430.324
where: short stacking energy: -158.110
Base-Backbone interact. energy: -0.425
local terms energy: -164.164291
where:
bonds (distance) C4'-P energy: -26.461
bonds (distance) P-C4' energy: -35.730
flat angles C4'-P-C4' energy: -36.487
flat angles P-C4'-P energy: -23.313
tors. eta vs tors. theta energy: -42.174
Dist. restrs. and SS energy: 0.453 (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: 6
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -712.905910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.905910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.033020 (E_RNA)
where:
Base-Base interactions energy: -497.237
where: short stacking energy: -217.790
Base-Backbone interact. energy: -0.172
local terms energy: -215.623171
where:
bonds (distance) C4'-P energy: -38.437
bonds (distance) P-C4' energy: -42.539
flat angles C4'-P-C4' energy: -42.207
flat angles P-C4'-P energy: -31.634
tors. eta vs tors. theta energy: -60.806
Dist. restrs. and SS energy: 0.127 (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: 1
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -701.619849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.619849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.068644 (E_RNA)
where:
Base-Base interactions energy: -506.708
where: short stacking energy: -219.467
Base-Backbone interact. energy: -1.397
local terms energy: -193.963496
where:
bonds (distance) C4'-P energy: -32.489
bonds (distance) P-C4' energy: -26.862
flat angles C4'-P-C4' energy: -42.820
flat angles P-C4'-P energy: -32.180
tors. eta vs tors. theta energy: -59.611
Dist. restrs. and SS energy: 0.449 (S_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: 84
Temperature: 1.000000
Total energy: -709.623949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.623949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.320781 (E_RNA)
where:
Base-Base interactions energy: -511.032
where: short stacking energy: -205.312
Base-Backbone interact. energy: -0.125
local terms energy: -199.164001
where:
bonds (distance) C4'-P energy: -26.576
bonds (distance) P-C4' energy: -41.125
flat angles C4'-P-C4' energy: -42.023
flat angles P-C4'-P energy: -37.278
tors. eta vs tors. theta energy: -52.162
Dist. restrs. and SS energy: 0.697 (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: 3
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -660.640821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.640821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.002177 (E_RNA)
where:
Base-Base interactions energy: -462.511
where: short stacking energy: -184.452
Base-Backbone interact. energy: -0.921
local terms energy: -197.570379
where:
bonds (distance) C4'-P energy: -32.397
bonds (distance) P-C4' energy: -39.212
flat angles C4'-P-C4' energy: -43.326
flat angles P-C4'-P energy: -28.747
tors. eta vs tors. theta energy: -53.889
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -655.236869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.236869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.433441 (E_RNA)
where:
Base-Base interactions energy: -473.097
where: short stacking energy: -197.254
Base-Backbone interact. energy: -0.094
local terms energy: -182.242913
where:
bonds (distance) C4'-P energy: -34.283
bonds (distance) P-C4' energy: -37.483
flat angles C4'-P-C4' energy: -35.877
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -48.006
Dist. restrs. and SS energy: 0.197 (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: 7
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -635.925131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.925131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.091288 (E_RNA)
where:
Base-Base interactions energy: -460.017
where: short stacking energy: -194.177
Base-Backbone interact. energy: -0.577
local terms energy: -175.497103
where:
bonds (distance) C4'-P energy: -29.455
bonds (distance) P-C4' energy: -33.096
flat angles C4'-P-C4' energy: -37.611
flat angles P-C4'-P energy: -24.676
tors. eta vs tors. theta energy: -50.660
Dist. restrs. and SS energy: 0.166 (S_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: -640.163613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.163613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.598425 (E_RNA)
where:
Base-Base interactions energy: -450.731
where: short stacking energy: -180.629
Base-Backbone interact. energy: -0.089
local terms energy: -189.778485
where:
bonds (distance) C4'-P energy: -33.191
bonds (distance) P-C4' energy: -34.072
flat angles C4'-P-C4' energy: -42.310
flat angles P-C4'-P energy: -29.064
tors. eta vs tors. theta energy: -51.142
Dist. restrs. and SS energy: 0.435 (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: 9
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -635.366360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.366360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.606591 (E_RNA)
where:
Base-Base interactions energy: -450.056
where: short stacking energy: -183.031
Base-Backbone interact. energy: 0.023
local terms energy: -185.573650
where:
bonds (distance) C4'-P energy: -40.097
bonds (distance) P-C4' energy: -36.993
flat angles C4'-P-C4' energy: -32.733
flat angles P-C4'-P energy: -27.448
tors. eta vs tors. theta energy: -48.303
Dist. restrs. and SS energy: 0.240 (S_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: 84
Temperature: 1.300000
Total energy: -631.908480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.908480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.827015 (E_RNA)
where:
Base-Base interactions energy: -460.121
where: short stacking energy: -191.558
Base-Backbone interact. energy: -0.474
local terms energy: -172.232473
where:
bonds (distance) C4'-P energy: -23.403
bonds (distance) P-C4' energy: -32.058
flat angles C4'-P-C4' energy: -38.079
flat angles P-C4'-P energy: -25.706
tors. eta vs tors. theta energy: -52.985
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -627.915314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.915314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.982906 (E_RNA)
where:
Base-Base interactions energy: -446.231
where: short stacking energy: -184.096
Base-Backbone interact. energy: -0.343
local terms energy: -182.409702
where:
bonds (distance) C4'-P energy: -30.918
bonds (distance) P-C4' energy: -34.943
flat angles C4'-P-C4' energy: -35.357
flat angles P-C4'-P energy: -26.811
tors. eta vs tors. theta energy: -54.381
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -709.143364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.143364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.367790 (E_RNA)
where:
Base-Base interactions energy: -497.903
where: short stacking energy: -199.290
Base-Backbone interact. energy: -1.105
local terms energy: -210.360267
where:
bonds (distance) C4'-P energy: -39.939
bonds (distance) P-C4' energy: -36.036
flat angles C4'-P-C4' energy: -44.935
flat angles P-C4'-P energy: -31.998
tors. eta vs tors. theta energy: -57.452
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -723.226185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.226185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.687049 (E_RNA)
where:
Base-Base interactions energy: -515.395
where: short stacking energy: -214.244
Base-Backbone interact. energy: -1.345
local terms energy: -206.947160
where:
bonds (distance) C4'-P energy: -45.909
bonds (distance) P-C4' energy: -35.138
flat angles C4'-P-C4' energy: -40.988
flat angles P-C4'-P energy: -30.071
tors. eta vs tors. theta energy: -54.842
Dist. restrs. and SS energy: 0.461 (S_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: -686.168311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.168311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.544337 (E_RNA)
where:
Base-Base interactions energy: -498.743
where: short stacking energy: -200.714
Base-Backbone interact. energy: -0.039
local terms energy: -187.761744
where:
bonds (distance) C4'-P energy: -30.534
bonds (distance) P-C4' energy: -30.968
flat angles C4'-P-C4' energy: -43.955
flat angles P-C4'-P energy: -24.866
tors. eta vs tors. theta energy: -57.438
Dist. restrs. and SS energy: 0.376 (S_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: 85
Temperature: 1.050000
Total energy: -671.094498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.094498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.506306 (E_RNA)
where:
Base-Base interactions energy: -482.089
where: short stacking energy: -205.277
Base-Backbone interact. energy: 1.253
local terms energy: -190.669928
where:
bonds (distance) C4'-P energy: -34.022
bonds (distance) P-C4' energy: -30.061
flat angles C4'-P-C4' energy: -44.203
flat angles P-C4'-P energy: -26.780
tors. eta vs tors. theta energy: -55.604
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -653.825144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.825144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.205146 (E_RNA)
where:
Base-Base interactions energy: -458.175
where: short stacking energy: -186.485
Base-Backbone interact. energy: -0.287
local terms energy: -195.743724
where:
bonds (distance) C4'-P energy: -44.221
bonds (distance) P-C4' energy: -34.277
flat angles C4'-P-C4' energy: -43.522
flat angles P-C4'-P energy: -24.141
tors. eta vs tors. theta energy: -49.584
Dist. restrs. and SS energy: 0.380 (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: 5
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -672.007080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.007080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.154060 (E_RNA)
where:
Base-Base interactions energy: -474.255
where: short stacking energy: -194.282
Base-Backbone interact. energy: -0.792
local terms energy: -197.107871
where:
bonds (distance) C4'-P energy: -41.409
bonds (distance) P-C4' energy: -28.340
flat angles C4'-P-C4' energy: -41.153
flat angles P-C4'-P energy: -26.598
tors. eta vs tors. theta energy: -59.608
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -632.609212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.609212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.860114 (E_RNA)
where:
Base-Base interactions energy: -447.361
where: short stacking energy: -189.232
Base-Backbone interact. energy: -0.175
local terms energy: -186.324153
where:
bonds (distance) C4'-P energy: -33.608
bonds (distance) P-C4' energy: -36.894
flat angles C4'-P-C4' energy: -39.263
flat angles P-C4'-P energy: -20.442
tors. eta vs tors. theta energy: -56.116
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -622.099364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.099364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.050580 (E_RNA)
where:
Base-Base interactions energy: -459.824
where: short stacking energy: -184.012
Base-Backbone interact. energy: -1.226
local terms energy: -162.001043
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -27.918
flat angles C4'-P-C4' energy: -35.804
flat angles P-C4'-P energy: -22.628
tors. eta vs tors. theta energy: -48.402
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -647.537713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.537713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.967399 (E_RNA)
where:
Base-Base interactions energy: -453.598
where: short stacking energy: -194.874
Base-Backbone interact. energy: -0.755
local terms energy: -193.614289
where:
bonds (distance) C4'-P energy: -37.303
bonds (distance) P-C4' energy: -34.434
flat angles C4'-P-C4' energy: -44.633
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -53.729
Dist. restrs. and SS energy: 0.430 (S_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: -586.933039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.933039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.002415 (E_RNA)
where:
Base-Base interactions energy: -441.148
where: short stacking energy: -179.049
Base-Backbone interact. energy: 6.039
local terms energy: -152.893073
where:
bonds (distance) C4'-P energy: -25.224
bonds (distance) P-C4' energy: -24.904
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -27.651
tors. eta vs tors. theta energy: -43.807
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -734.952740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.952740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.779083 (E_RNA)
where:
Base-Base interactions energy: -531.384
where: short stacking energy: -215.546
Base-Backbone interact. energy: 4.210
local terms energy: -208.605173
where:
bonds (distance) C4'-P energy: -38.077
bonds (distance) P-C4' energy: -37.904
flat angles C4'-P-C4' energy: -43.090
flat angles P-C4'-P energy: -33.306
tors. eta vs tors. theta energy: -56.229
Dist. restrs. and SS energy: 0.826 (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: 6
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -697.284386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.284386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.592370 (E_RNA)
where:
Base-Base interactions energy: -485.606
where: short stacking energy: -207.914
Base-Backbone interact. energy: -1.720
local terms energy: -210.266850
where:
bonds (distance) C4'-P energy: -37.363
bonds (distance) P-C4' energy: -36.275
flat angles C4'-P-C4' energy: -43.130
flat angles P-C4'-P energy: -34.821
tors. eta vs tors. theta energy: -58.678
Dist. restrs. and SS energy: 0.308 (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: 1
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -704.761494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.761494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.821047 (E_RNA)
where:
Base-Base interactions energy: -502.836
where: short stacking energy: -215.077
Base-Backbone interact. energy: 0.997
local terms energy: -202.982692
where:
bonds (distance) C4'-P energy: -36.297
bonds (distance) P-C4' energy: -35.155
flat angles C4'-P-C4' energy: -42.922
flat angles P-C4'-P energy: -26.960
tors. eta vs tors. theta energy: -61.649
Dist. restrs. and SS energy: 0.060 (S_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: 86
Temperature: 1.050000
Total energy: -665.461637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.461637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.629979 (E_RNA)
where:
Base-Base interactions energy: -477.889
where: short stacking energy: -198.188
Base-Backbone interact. energy: 0.213
local terms energy: -187.954388
where:
bonds (distance) C4'-P energy: -38.892
bonds (distance) P-C4' energy: -37.693
flat angles C4'-P-C4' energy: -39.803
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -47.047
Dist. restrs. and SS energy: 0.168 (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: 5
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -664.367809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.367809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.715569 (E_RNA)
where:
Base-Base interactions energy: -464.627
where: short stacking energy: -196.460
Base-Backbone interact. energy: -0.221
local terms energy: -199.867291
where:
bonds (distance) C4'-P energy: -39.598
bonds (distance) P-C4' energy: -34.314
flat angles C4'-P-C4' energy: -41.695
flat angles P-C4'-P energy: -30.730
tors. eta vs tors. theta energy: -53.530
Dist. restrs. and SS energy: 0.348 (S_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: 86
Temperature: 1.150000
Total energy: -639.339251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.339251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.516486 (E_RNA)
where:
Base-Base interactions energy: -459.793
where: short stacking energy: -187.551
Base-Backbone interact. energy: -2.277
local terms energy: -177.446897
where:
bonds (distance) C4'-P energy: -31.167
bonds (distance) P-C4' energy: -32.408
flat angles C4'-P-C4' energy: -38.117
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -54.268
Dist. restrs. and SS energy: 0.177 (S_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: 86
Temperature: 1.200000
Total energy: -649.198505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.198505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.473575 (E_RNA)
where:
Base-Base interactions energy: -465.875
where: short stacking energy: -181.447
Base-Backbone interact. energy: -0.099
local terms energy: -183.499113
where:
bonds (distance) C4'-P energy: -38.560
bonds (distance) P-C4' energy: -33.794
flat angles C4'-P-C4' energy: -38.230
flat angles P-C4'-P energy: -25.021
tors. eta vs tors. theta energy: -47.895
Dist. restrs. and SS energy: 0.275 (S_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: 86
Temperature: 1.250000
Total energy: -616.162941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.162941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.795660 (E_RNA)
where:
Base-Base interactions energy: -441.651
where: short stacking energy: -173.004
Base-Backbone interact. energy: 0.880
local terms energy: -176.025376
where:
bonds (distance) C4'-P energy: -31.085
bonds (distance) P-C4' energy: -22.526
flat angles C4'-P-C4' energy: -43.176
flat angles P-C4'-P energy: -25.977
tors. eta vs tors. theta energy: -53.262
Dist. restrs. and SS energy: 0.633 (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: 86
Temperature: 1.300000
Total energy: -616.241664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.241664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.630200 (E_RNA)
where:
Base-Base interactions energy: -448.560
where: short stacking energy: -175.985
Base-Backbone interact. energy: -1.107
local terms energy: -166.963054
where:
bonds (distance) C4'-P energy: -25.175
bonds (distance) P-C4' energy: -31.394
flat angles C4'-P-C4' energy: -39.443
flat angles P-C4'-P energy: -21.011
tors. eta vs tors. theta energy: -49.940
Dist. restrs. and SS energy: 0.389 (S_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: 86
Temperature: 1.350000
Total energy: -613.305490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.305490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.675766 (E_RNA)
where:
Base-Base interactions energy: -444.778
where: short stacking energy: -172.377
Base-Backbone interact. energy: -0.898
local terms energy: -167.999443
where:
bonds (distance) C4'-P energy: -22.316
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -39.975
flat angles P-C4'-P energy: -27.663
tors. eta vs tors. theta energy: -50.896
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -734.125456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.125456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.771703 (E_RNA)
where:
Base-Base interactions energy: -531.367
where: short stacking energy: -225.140
Base-Backbone interact. energy: 5.366
local terms energy: -208.771351
where:
bonds (distance) C4'-P energy: -37.340
bonds (distance) P-C4' energy: -37.080
flat angles C4'-P-C4' energy: -46.567
flat angles P-C4'-P energy: -25.958
tors. eta vs tors. theta energy: -61.825
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -695.235945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.235945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.461825 (E_RNA)
where:
Base-Base interactions energy: -489.684
where: short stacking energy: -215.923
Base-Backbone interact. energy: -1.595
local terms energy: -204.182957
where:
bonds (distance) C4'-P energy: -28.562
bonds (distance) P-C4' energy: -40.551
flat angles C4'-P-C4' energy: -46.301
flat angles P-C4'-P energy: -30.317
tors. eta vs tors. theta energy: -58.452
Dist. restrs. and SS energy: 0.226 (S_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: 87
Temperature: 1.000000
Total energy: -700.434782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.434782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.627236 (E_RNA)
where:
Base-Base interactions energy: -502.766
where: short stacking energy: -212.481
Base-Backbone interact. energy: 0.176
local terms energy: -198.036689
where:
bonds (distance) C4'-P energy: -30.348
bonds (distance) P-C4' energy: -40.811
flat angles C4'-P-C4' energy: -40.671
flat angles P-C4'-P energy: -27.834
tors. eta vs tors. theta energy: -58.373
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -685.537970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.537970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.961968 (E_RNA)
where:
Base-Base interactions energy: -494.605
where: short stacking energy: -210.772
Base-Backbone interact. energy: -0.047
local terms energy: -191.309359
where:
bonds (distance) C4'-P energy: -35.279
bonds (distance) P-C4' energy: -29.340
flat angles C4'-P-C4' energy: -37.368
flat angles P-C4'-P energy: -32.639
tors. eta vs tors. theta energy: -56.684
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -671.583700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.583700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.854914 (E_RNA)
where:
Base-Base interactions energy: -466.251
where: short stacking energy: -187.628
Base-Backbone interact. energy: -0.542
local terms energy: -205.061802
where:
bonds (distance) C4'-P energy: -40.881
bonds (distance) P-C4' energy: -32.935
flat angles C4'-P-C4' energy: -41.555
flat angles P-C4'-P energy: -32.959
tors. eta vs tors. theta energy: -56.733
Dist. restrs. and SS energy: 0.271 (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: 7
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -666.611043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.611043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.038209 (E_RNA)
where:
Base-Base interactions energy: -469.434
where: short stacking energy: -181.164
Base-Backbone interact. energy: 0.083
local terms energy: -197.686977
where:
bonds (distance) C4'-P energy: -30.277
bonds (distance) P-C4' energy: -36.242
flat angles C4'-P-C4' energy: -43.176
flat angles P-C4'-P energy: -34.012
tors. eta vs tors. theta energy: -53.980
Dist. restrs. and SS energy: 0.427 (S_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: 87
Temperature: 1.200000
Total energy: -643.218620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.218620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.974838 (E_RNA)
where:
Base-Base interactions energy: -464.453
where: short stacking energy: -182.221
Base-Backbone interact. energy: -0.705
local terms energy: -178.816910
where:
bonds (distance) C4'-P energy: -36.881
bonds (distance) P-C4' energy: -27.114
flat angles C4'-P-C4' energy: -39.406
flat angles P-C4'-P energy: -30.144
tors. eta vs tors. theta energy: -45.272
Dist. restrs. and SS energy: 0.756 (S_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: 87
Temperature: 1.250000
Total energy: -635.619114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.619114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.916044 (E_RNA)
where:
Base-Base interactions energy: -461.070
where: short stacking energy: -183.708
Base-Backbone interact. energy: -0.094
local terms energy: -174.752251
where:
bonds (distance) C4'-P energy: -35.698
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -38.579
flat angles P-C4'-P energy: -29.136
tors. eta vs tors. theta energy: -43.331
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -598.718869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.718869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.245008 (E_RNA)
where:
Base-Base interactions energy: -431.720
where: short stacking energy: -171.470
Base-Backbone interact. energy: -0.160
local terms energy: -167.365050
where:
bonds (distance) C4'-P energy: -33.067
bonds (distance) P-C4' energy: -30.114
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -26.227
tors. eta vs tors. theta energy: -47.349
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -620.872650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.872650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.013610 (E_RNA)
where:
Base-Base interactions energy: -444.885
where: short stacking energy: -183.639
Base-Backbone interact. energy: 0.066
local terms energy: -176.194778
where:
bonds (distance) C4'-P energy: -28.860
bonds (distance) P-C4' energy: -31.034
flat angles C4'-P-C4' energy: -34.299
flat angles P-C4'-P energy: -32.083
tors. eta vs tors. theta energy: -49.918
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -733.966796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.966796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.464292 (E_RNA)
where:
Base-Base interactions energy: -520.365
where: short stacking energy: -215.185
Base-Backbone interact. energy: -0.990
local terms energy: -213.109785
where:
bonds (distance) C4'-P energy: -38.527
bonds (distance) P-C4' energy: -41.375
flat angles C4'-P-C4' energy: -45.039
flat angles P-C4'-P energy: -28.431
tors. eta vs tors. theta energy: -59.737
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -696.128812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.128812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.365021 (E_RNA)
where:
Base-Base interactions energy: -485.316
where: short stacking energy: -198.350
Base-Backbone interact. energy: -2.280
local terms energy: -208.768380
where:
bonds (distance) C4'-P energy: -43.421
bonds (distance) P-C4' energy: -37.644
flat angles C4'-P-C4' energy: -42.412
flat angles P-C4'-P energy: -32.606
tors. eta vs tors. theta energy: -52.687
Dist. restrs. and SS energy: 0.236 (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: 1
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -702.342777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.342777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.078209 (E_RNA)
where:
Base-Base interactions energy: -500.462
where: short stacking energy: -216.092
Base-Backbone interact. energy: -0.446
local terms energy: -202.170687
where:
bonds (distance) C4'-P energy: -37.097
bonds (distance) P-C4' energy: -32.612
flat angles C4'-P-C4' energy: -41.237
flat angles P-C4'-P energy: -31.649
tors. eta vs tors. theta energy: -59.576
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -687.408883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.408883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.891795 (E_RNA)
where:
Base-Base interactions energy: -491.546
where: short stacking energy: -199.052
Base-Backbone interact. energy: -1.182
local terms energy: -195.163113
where:
bonds (distance) C4'-P energy: -38.350
bonds (distance) P-C4' energy: -39.265
flat angles C4'-P-C4' energy: -37.735
flat angles P-C4'-P energy: -26.451
tors. eta vs tors. theta energy: -53.362
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -649.887005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.887005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.357570 (E_RNA)
where:
Base-Base interactions energy: -479.988
where: short stacking energy: -201.199
Base-Backbone interact. energy: 0.392
local terms energy: -170.761587
where:
bonds (distance) C4'-P energy: -31.522
bonds (distance) P-C4' energy: -31.945
flat angles C4'-P-C4' energy: -35.233
flat angles P-C4'-P energy: -25.853
tors. eta vs tors. theta energy: -46.208
Dist. restrs. and SS energy: 0.471 (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: 5
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -668.207492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.207492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.066937 (E_RNA)
where:
Base-Base interactions energy: -473.262
where: short stacking energy: -202.112
Base-Backbone interact. energy: 1.899
local terms energy: -197.704411
where:
bonds (distance) C4'-P energy: -34.197
bonds (distance) P-C4' energy: -30.448
flat angles C4'-P-C4' energy: -40.310
flat angles P-C4'-P energy: -31.570
tors. eta vs tors. theta energy: -61.179
Dist. restrs. and SS energy: 0.859 (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: 10
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -647.087243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.087243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.342227 (E_RNA)
where:
Base-Base interactions energy: -458.449
where: short stacking energy: -186.088
Base-Backbone interact. energy: -0.682
local terms energy: -188.210361
where:
bonds (distance) C4'-P energy: -31.321
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -40.916
flat angles P-C4'-P energy: -31.635
tors. eta vs tors. theta energy: -54.720
Dist. restrs. and SS energy: 0.255 (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: 4
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -619.946867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.946867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.454246 (E_RNA)
where:
Base-Base interactions energy: -456.985
where: short stacking energy: -182.858
Base-Backbone interact. energy: -0.444
local terms energy: -163.025931
where:
bonds (distance) C4'-P energy: -27.442
bonds (distance) P-C4' energy: -31.173
flat angles C4'-P-C4' energy: -31.627
flat angles P-C4'-P energy: -26.692
tors. eta vs tors. theta energy: -46.092
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -605.896278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.896278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.757513 (E_RNA)
where:
Base-Base interactions energy: -443.476
where: short stacking energy: -192.055
Base-Backbone interact. energy: -0.639
local terms energy: -162.642814
where:
bonds (distance) C4'-P energy: -24.329
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -36.903
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -52.911
Dist. restrs. and SS energy: 0.861 (S_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: 88
Temperature: 1.350000
Total energy: -604.501265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.501265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.140848 (E_RNA)
where:
Base-Base interactions energy: -450.326
where: short stacking energy: -183.600
Base-Backbone interact. energy: -0.518
local terms energy: -154.296622
where:
bonds (distance) C4'-P energy: -14.240
bonds (distance) P-C4' energy: -38.899
flat angles C4'-P-C4' energy: -35.750
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -49.058
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -725.719179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.719179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.269898 (E_RNA)
where:
Base-Base interactions energy: -522.855
where: short stacking energy: -217.966
Base-Backbone interact. energy: -0.257
local terms energy: -203.158640
where:
bonds (distance) C4'-P energy: -30.220
bonds (distance) P-C4' energy: -40.388
flat angles C4'-P-C4' energy: -43.566
flat angles P-C4'-P energy: -31.759
tors. eta vs tors. theta energy: -57.224
Dist. restrs. and SS energy: 0.551 (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: 6
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -705.962522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.962522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.295773 (E_RNA)
where:
Base-Base interactions energy: -512.560
where: short stacking energy: -223.217
Base-Backbone interact. energy: -0.826
local terms energy: -192.909367
where:
bonds (distance) C4'-P energy: -32.269
bonds (distance) P-C4' energy: -31.121
flat angles C4'-P-C4' energy: -42.933
flat angles P-C4'-P energy: -29.226
tors. eta vs tors. theta energy: -57.360
Dist. restrs. and SS energy: 0.333 (S_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: 89
Temperature: 1.000000
Total energy: -698.041719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.041719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.737966 (E_RNA)
where:
Base-Base interactions energy: -493.557
where: short stacking energy: -212.949
Base-Backbone interact. energy: 1.079
local terms energy: -206.259777
where:
bonds (distance) C4'-P energy: -37.480
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -43.267
flat angles P-C4'-P energy: -31.308
tors. eta vs tors. theta energy: -60.777
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -667.716450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.716450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.553485 (E_RNA)
where:
Base-Base interactions energy: -466.963
where: short stacking energy: -184.604
Base-Backbone interact. energy: -0.435
local terms energy: -201.154912
where:
bonds (distance) C4'-P energy: -27.196
bonds (distance) P-C4' energy: -38.717
flat angles C4'-P-C4' energy: -45.601
flat angles P-C4'-P energy: -31.500
tors. eta vs tors. theta energy: -58.140
Dist. restrs. and SS energy: 0.837 (S_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: 89
Temperature: 1.100000
Total energy: -657.419581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.419581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.704230 (E_RNA)
where:
Base-Base interactions energy: -470.699
where: short stacking energy: -201.347
Base-Backbone interact. energy: -0.266
local terms energy: -186.739653
where:
bonds (distance) C4'-P energy: -43.036
bonds (distance) P-C4' energy: -33.512
flat angles C4'-P-C4' energy: -34.975
flat angles P-C4'-P energy: -21.882
tors. eta vs tors. theta energy: -53.335
Dist. restrs. and SS energy: 0.285 (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: 5
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -660.009802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.009802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.564216 (E_RNA)
where:
Base-Base interactions energy: -465.209
where: short stacking energy: -192.205
Base-Backbone interact. energy: -1.047
local terms energy: -194.308606
where:
bonds (distance) C4'-P energy: -37.041
bonds (distance) P-C4' energy: -33.472
flat angles C4'-P-C4' energy: -41.617
flat angles P-C4'-P energy: -29.280
tors. eta vs tors. theta energy: -52.899
Dist. restrs. and SS energy: 0.554 (S_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: -629.200558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.200558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.725467 (E_RNA)
where:
Base-Base interactions energy: -454.652
where: short stacking energy: -180.516
Base-Backbone interact. energy: -0.700
local terms energy: -174.373787
where:
bonds (distance) C4'-P energy: -22.790
bonds (distance) P-C4' energy: -38.307
flat angles C4'-P-C4' energy: -36.896
flat angles P-C4'-P energy: -26.745
tors. eta vs tors. theta energy: -49.636
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -650.162519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.162519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.785094 (E_RNA)
where:
Base-Base interactions energy: -475.417
where: short stacking energy: -207.092
Base-Backbone interact. energy: 0.566
local terms energy: -175.934408
where:
bonds (distance) C4'-P energy: -27.478
bonds (distance) P-C4' energy: -29.321
flat angles C4'-P-C4' energy: -32.473
flat angles P-C4'-P energy: -32.809
tors. eta vs tors. theta energy: -53.853
Dist. restrs. and SS energy: 0.623 (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: 4
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -602.096760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.096760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.563185 (E_RNA)
where:
Base-Base interactions energy: -448.405
where: short stacking energy: -188.493
Base-Backbone interact. energy: -0.482
local terms energy: -157.676322
where:
bonds (distance) C4'-P energy: -20.073
bonds (distance) P-C4' energy: -28.378
flat angles C4'-P-C4' energy: -35.790
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -50.633
Dist. restrs. and SS energy: 4.466 (S_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: 89
Temperature: 1.350000
Total energy: -598.511127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.511127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.858240 (E_RNA)
where:
Base-Base interactions energy: -438.732
where: short stacking energy: -176.845
Base-Backbone interact. energy: -0.729
local terms energy: -159.397521
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -31.175
flat angles C4'-P-C4' energy: -32.601
flat angles P-C4'-P energy: -20.032
tors. eta vs tors. theta energy: -48.727
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -724.090858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.090858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.415478 (E_RNA)
where:
Base-Base interactions energy: -522.351
where: short stacking energy: -209.343
Base-Backbone interact. energy: -2.217
local terms energy: -199.847419
where:
bonds (distance) C4'-P energy: -35.920
bonds (distance) P-C4' energy: -40.924
flat angles C4'-P-C4' energy: -38.174
flat angles P-C4'-P energy: -28.021
tors. eta vs tors. theta energy: -56.808
Dist. restrs. and SS energy: 0.325 (S_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: 90
Temperature: 0.950000
Total energy: -695.288336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.288336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.902431 (E_RNA)
where:
Base-Base interactions energy: -492.763
where: short stacking energy: -206.775
Base-Backbone interact. energy: -0.290
local terms energy: -202.849594
where:
bonds (distance) C4'-P energy: -37.316
bonds (distance) P-C4' energy: -39.310
flat angles C4'-P-C4' energy: -45.446
flat angles P-C4'-P energy: -21.598
tors. eta vs tors. theta energy: -59.180
Dist. restrs. and SS energy: 0.614 (S_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: 90
Temperature: 1.000000
Total energy: -695.993160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.993160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.530969 (E_RNA)
where:
Base-Base interactions energy: -495.869
where: short stacking energy: -207.354
Base-Backbone interact. energy: -1.837
local terms energy: -198.825207
where:
bonds (distance) C4'-P energy: -34.221
bonds (distance) P-C4' energy: -39.417
flat angles C4'-P-C4' energy: -38.668
flat angles P-C4'-P energy: -28.724
tors. eta vs tors. theta energy: -57.795
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -679.363085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.363085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.280919 (E_RNA)
where:
Base-Base interactions energy: -482.894
where: short stacking energy: -196.772
Base-Backbone interact. energy: -1.182
local terms energy: -196.205352
where:
bonds (distance) C4'-P energy: -32.361
bonds (distance) P-C4' energy: -37.144
flat angles C4'-P-C4' energy: -40.777
flat angles P-C4'-P energy: -31.417
tors. eta vs tors. theta energy: -54.506
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -665.945066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.945066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.400212 (E_RNA)
where:
Base-Base interactions energy: -477.192
where: short stacking energy: -193.998
Base-Backbone interact. energy: 0.401
local terms energy: -189.608561
where:
bonds (distance) C4'-P energy: -32.247
bonds (distance) P-C4' energy: -43.527
flat angles C4'-P-C4' energy: -40.719
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -54.654
Dist. restrs. and SS energy: 0.455 (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: 7
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -643.415179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.415179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.798025 (E_RNA)
where:
Base-Base interactions energy: -466.294
where: short stacking energy: -193.190
Base-Backbone interact. energy: -0.274
local terms energy: -177.230442
where:
bonds (distance) C4'-P energy: -28.279
bonds (distance) P-C4' energy: -36.914
flat angles C4'-P-C4' energy: -39.386
flat angles P-C4'-P energy: -23.212
tors. eta vs tors. theta energy: -49.439
Dist. restrs. and SS energy: 0.383 (S_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: 90
Temperature: 1.200000
Total energy: -657.751701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.751701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.002923 (E_RNA)
where:
Base-Base interactions energy: -465.469
where: short stacking energy: -188.078
Base-Backbone interact. energy: -0.103
local terms energy: -192.430858
where:
bonds (distance) C4'-P energy: -32.681
bonds (distance) P-C4' energy: -38.603
flat angles C4'-P-C4' energy: -36.924
flat angles P-C4'-P energy: -26.828
tors. eta vs tors. theta energy: -57.396
Dist. restrs. and SS energy: 0.251 (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: 10
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -617.971219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.971219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.730053 (E_RNA)
where:
Base-Base interactions energy: -441.912
where: short stacking energy: -176.040
Base-Backbone interact. energy: -0.719
local terms energy: -176.099197
where:
bonds (distance) C4'-P energy: -33.967
bonds (distance) P-C4' energy: -32.011
flat angles C4'-P-C4' energy: -38.436
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -46.568
Dist. restrs. and SS energy: 0.759 (S_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: 90
Temperature: 1.300000
Total energy: -612.400615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.400615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.585637 (E_RNA)
where:
Base-Base interactions energy: -446.234
where: short stacking energy: -181.424
Base-Backbone interact. energy: -1.553
local terms energy: -165.799026
where:
bonds (distance) C4'-P energy: -29.422
bonds (distance) P-C4' energy: -33.998
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -22.038
tors. eta vs tors. theta energy: -50.590
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -587.519004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.519004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.867821 (E_RNA)
where:
Base-Base interactions energy: -419.944
where: short stacking energy: -168.997
Base-Backbone interact. energy: -1.308
local terms energy: -167.615641
where:
bonds (distance) C4'-P energy: -29.597
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -38.602
flat angles P-C4'-P energy: -23.368
tors. eta vs tors. theta energy: -44.905
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -727.189336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.189336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.344157 (E_RNA)
where:
Base-Base interactions energy: -523.670
where: short stacking energy: -206.746
Base-Backbone interact. energy: 1.285
local terms energy: -204.959050
where:
bonds (distance) C4'-P energy: -43.043
bonds (distance) P-C4' energy: -39.655
flat angles C4'-P-C4' energy: -37.694
flat angles P-C4'-P energy: -27.912
tors. eta vs tors. theta energy: -56.655
Dist. restrs. and SS energy: 0.155 (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: 1
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -699.721837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.721837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.032962 (E_RNA)
where:
Base-Base interactions energy: -486.573
where: short stacking energy: -211.345
Base-Backbone interact. energy: -1.282
local terms energy: -212.178806
where:
bonds (distance) C4'-P energy: -37.508
bonds (distance) P-C4' energy: -42.131
flat angles C4'-P-C4' energy: -42.481
flat angles P-C4'-P energy: -30.300
tors. eta vs tors. theta energy: -59.759
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -697.165951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.165951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.410824 (E_RNA)
where:
Base-Base interactions energy: -491.754
where: short stacking energy: -211.378
Base-Backbone interact. energy: -1.406
local terms energy: -204.250649
where:
bonds (distance) C4'-P energy: -35.006
bonds (distance) P-C4' energy: -41.737
flat angles C4'-P-C4' energy: -38.757
flat angles P-C4'-P energy: -32.301
tors. eta vs tors. theta energy: -56.449
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -685.544280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.544280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.458114 (E_RNA)
where:
Base-Base interactions energy: -483.708
where: short stacking energy: -200.799
Base-Backbone interact. energy: 0.415
local terms energy: -203.165587
where:
bonds (distance) C4'-P energy: -29.546
bonds (distance) P-C4' energy: -39.833
flat angles C4'-P-C4' energy: -40.376
flat angles P-C4'-P energy: -31.703
tors. eta vs tors. theta energy: -61.708
Dist. restrs. and SS energy: 0.914 (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: 5
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -655.282330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.282330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.004951 (E_RNA)
where:
Base-Base interactions energy: -465.659
where: short stacking energy: -190.196
Base-Backbone interact. energy: -0.019
local terms energy: -190.326363
where:
bonds (distance) C4'-P energy: -36.968
bonds (distance) P-C4' energy: -37.810
flat angles C4'-P-C4' energy: -43.236
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -49.013
Dist. restrs. and SS energy: 0.723 (S_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: 91
Temperature: 1.150000
Total energy: -660.579874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.579874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.688059 (E_RNA)
where:
Base-Base interactions energy: -488.322
where: short stacking energy: -194.118
Base-Backbone interact. energy: 1.616
local terms energy: -173.981285
where:
bonds (distance) C4'-P energy: -25.143
bonds (distance) P-C4' energy: -29.910
flat angles C4'-P-C4' energy: -40.605
flat angles P-C4'-P energy: -25.605
tors. eta vs tors. theta energy: -52.717
Dist. restrs. and SS energy: 0.108 (S_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: 91
Temperature: 1.200000
Total energy: -629.202102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.202102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.076045 (E_RNA)
where:
Base-Base interactions energy: -453.635
where: short stacking energy: -182.418
Base-Backbone interact. energy: -0.250
local terms energy: -176.191414
where:
bonds (distance) C4'-P energy: -34.276
bonds (distance) P-C4' energy: -33.330
flat angles C4'-P-C4' energy: -37.375
flat angles P-C4'-P energy: -22.822
tors. eta vs tors. theta energy: -48.388
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -639.240389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.240389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.183762 (E_RNA)
where:
Base-Base interactions energy: -459.659
where: short stacking energy: -196.327
Base-Backbone interact. energy: -0.607
local terms energy: -179.917286
where:
bonds (distance) C4'-P energy: -23.002
bonds (distance) P-C4' energy: -35.294
flat angles C4'-P-C4' energy: -43.363
flat angles P-C4'-P energy: -25.355
tors. eta vs tors. theta energy: -52.904
Dist. restrs. and SS energy: 0.943 (S_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: 91
Temperature: 1.300000
Total energy: -617.849501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.849501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.742021 (E_RNA)
where:
Base-Base interactions energy: -448.123
where: short stacking energy: -185.251
Base-Backbone interact. energy: -0.114
local terms energy: -170.505121
where:
bonds (distance) C4'-P energy: -34.503
bonds (distance) P-C4' energy: -30.873
flat angles C4'-P-C4' energy: -40.301
flat angles P-C4'-P energy: -14.641
tors. eta vs tors. theta energy: -50.188
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -619.088846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.088846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.530537 (E_RNA)
where:
Base-Base interactions energy: -445.979
where: short stacking energy: -183.090
Base-Backbone interact. energy: -0.414
local terms energy: -173.138367
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -33.655
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -28.682
tors. eta vs tors. theta energy: -50.613
Dist. restrs. and SS energy: 0.442 (S_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: 92
Temperature: 0.900000
Total energy: -719.243195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.243195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.517469 (E_RNA)
where:
Base-Base interactions energy: -503.630
where: short stacking energy: -220.126
Base-Backbone interact. energy: -0.444
local terms energy: -215.443531
where:
bonds (distance) C4'-P energy: -39.422
bonds (distance) P-C4' energy: -38.029
flat angles C4'-P-C4' energy: -45.688
flat angles P-C4'-P energy: -31.407
tors. eta vs tors. theta energy: -60.898
Dist. restrs. and SS energy: 0.274 (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: 8
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -716.108813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.108813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.458782 (E_RNA)
where:
Base-Base interactions energy: -521.480
where: short stacking energy: -199.432
Base-Backbone interact. energy: -1.509
local terms energy: -193.470316
where:
bonds (distance) C4'-P energy: -33.968
bonds (distance) P-C4' energy: -36.626
flat angles C4'-P-C4' energy: -41.412
flat angles P-C4'-P energy: -26.495
tors. eta vs tors. theta energy: -54.970
Dist. restrs. and SS energy: 0.350 (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: 6
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -686.311552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.311552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.529195 (E_RNA)
where:
Base-Base interactions energy: -470.153
where: short stacking energy: -201.806
Base-Backbone interact. energy: -1.337
local terms energy: -216.039487
where:
bonds (distance) C4'-P energy: -41.293
bonds (distance) P-C4' energy: -40.382
flat angles C4'-P-C4' energy: -42.014
flat angles P-C4'-P energy: -35.533
tors. eta vs tors. theta energy: -56.817
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -674.073416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.073416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.235434 (E_RNA)
where:
Base-Base interactions energy: -487.194
where: short stacking energy: -196.868
Base-Backbone interact. energy: -2.093
local terms energy: -184.948142
where:
bonds (distance) C4'-P energy: -27.013
bonds (distance) P-C4' energy: -33.601
flat angles C4'-P-C4' energy: -41.077
flat angles P-C4'-P energy: -31.409
tors. eta vs tors. theta energy: -51.849
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -652.418993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.418993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.782746 (E_RNA)
where:
Base-Base interactions energy: -477.052
where: short stacking energy: -204.092
Base-Backbone interact. energy: -0.138
local terms energy: -175.592750
where:
bonds (distance) C4'-P energy: -32.751
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -38.274
flat angles P-C4'-P energy: -18.787
tors. eta vs tors. theta energy: -54.649
Dist. restrs. and SS energy: 0.364 (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: 2
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -655.509058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.509058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.625741 (E_RNA)
where:
Base-Base interactions energy: -465.825
where: short stacking energy: -194.899
Base-Backbone interact. energy: 0.428
local terms energy: -190.228944
where:
bonds (distance) C4'-P energy: -36.339
bonds (distance) P-C4' energy: -33.758
flat angles C4'-P-C4' energy: -41.475
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -54.213
Dist. restrs. and SS energy: 0.117 (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: 9
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -634.106686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.106686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.138353 (E_RNA)
where:
Base-Base interactions energy: -442.950
where: short stacking energy: -179.885
Base-Backbone interact. energy: -0.252
local terms energy: -191.936760
where:
bonds (distance) C4'-P energy: -31.986
bonds (distance) P-C4' energy: -41.537
flat angles C4'-P-C4' energy: -38.949
flat angles P-C4'-P energy: -29.648
tors. eta vs tors. theta energy: -49.816
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -614.155657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.155657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.578611 (E_RNA)
where:
Base-Base interactions energy: -448.582
where: short stacking energy: -186.895
Base-Backbone interact. energy: -0.155
local terms energy: -165.841375
where:
bonds (distance) C4'-P energy: -28.708
bonds (distance) P-C4' energy: -23.828
flat angles C4'-P-C4' energy: -41.114
flat angles P-C4'-P energy: -16.744
tors. eta vs tors. theta energy: -55.447
Dist. restrs. and SS energy: 0.423 (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: 10
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -622.526993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.526993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.134831 (E_RNA)
where:
Base-Base interactions energy: -442.192
where: short stacking energy: -172.926
Base-Backbone interact. energy: 1.052
local terms energy: -181.994678
where:
bonds (distance) C4'-P energy: -33.755
bonds (distance) P-C4' energy: -34.366
flat angles C4'-P-C4' energy: -37.265
flat angles P-C4'-P energy: -27.632
tors. eta vs tors. theta energy: -48.977
Dist. restrs. and SS energy: 0.608 (S_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: 92
Temperature: 1.350000
Total energy: -596.857360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.857360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.994115 (E_RNA)
where:
Base-Base interactions energy: -441.645
where: short stacking energy: -162.901
Base-Backbone interact. energy: -2.553
local terms energy: -152.796355
where:
bonds (distance) C4'-P energy: -29.593
bonds (distance) P-C4' energy: -29.940
flat angles C4'-P-C4' energy: -26.643
flat angles P-C4'-P energy: -13.322
tors. eta vs tors. theta energy: -53.298
Dist. restrs. and SS energy: 0.137 (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: 1
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -703.435463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.435463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.674169 (E_RNA)
where:
Base-Base interactions energy: -496.040
where: short stacking energy: -195.223
Base-Backbone interact. energy: 0.620
local terms energy: -208.254730
where:
bonds (distance) C4'-P energy: -42.230
bonds (distance) P-C4' energy: -43.165
flat angles C4'-P-C4' energy: -44.552
flat angles P-C4'-P energy: -25.604
tors. eta vs tors. theta energy: -52.704
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -714.805687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.805687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.439676 (E_RNA)
where:
Base-Base interactions energy: -511.596
where: short stacking energy: -210.853
Base-Backbone interact. energy: 1.127
local terms energy: -204.970599
where:
bonds (distance) C4'-P energy: -35.954
bonds (distance) P-C4' energy: -37.693
flat angles C4'-P-C4' energy: -44.356
flat angles P-C4'-P energy: -28.091
tors. eta vs tors. theta energy: -58.877
Dist. restrs. and SS energy: 0.634 (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: 6
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -703.752760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.752760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.884749 (E_RNA)
where:
Base-Base interactions energy: -501.343
where: short stacking energy: -211.666
Base-Backbone interact. energy: -1.808
local terms energy: -200.734462
where:
bonds (distance) C4'-P energy: -34.214
bonds (distance) P-C4' energy: -37.717
flat angles C4'-P-C4' energy: -42.525
flat angles P-C4'-P energy: -28.775
tors. eta vs tors. theta energy: -57.504
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -678.116172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.116172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.365750 (E_RNA)
where:
Base-Base interactions energy: -489.855
where: short stacking energy: -215.833
Base-Backbone interact. energy: -0.302
local terms energy: -188.208456
where:
bonds (distance) C4'-P energy: -22.512
bonds (distance) P-C4' energy: -28.680
flat angles C4'-P-C4' energy: -43.798
flat angles P-C4'-P energy: -32.916
tors. eta vs tors. theta energy: -60.303
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -660.862114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.862114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.162987 (E_RNA)
where:
Base-Base interactions energy: -464.083
where: short stacking energy: -189.142
Base-Backbone interact. energy: -0.448
local terms energy: -196.632437
where:
bonds (distance) C4'-P energy: -38.317
bonds (distance) P-C4' energy: -41.973
flat angles C4'-P-C4' energy: -40.481
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -51.433
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -650.274474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.274474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.408213 (E_RNA)
where:
Base-Base interactions energy: -478.753
where: short stacking energy: -194.160
Base-Backbone interact. energy: -0.645
local terms energy: -171.010202
where:
bonds (distance) C4'-P energy: -23.767
bonds (distance) P-C4' energy: -28.643
flat angles C4'-P-C4' energy: -34.148
flat angles P-C4'-P energy: -29.174
tors. eta vs tors. theta energy: -55.279
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -636.541791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.541791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.007815 (E_RNA)
where:
Base-Base interactions energy: -466.155
where: short stacking energy: -186.213
Base-Backbone interact. energy: -0.518
local terms energy: -170.335246
where:
bonds (distance) C4'-P energy: -32.942
bonds (distance) P-C4' energy: -31.452
flat angles C4'-P-C4' energy: -35.852
flat angles P-C4'-P energy: -21.141
tors. eta vs tors. theta energy: -48.948
Dist. restrs. and SS energy: 0.466 (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: 10
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -632.756280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.756280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.336749 (E_RNA)
where:
Base-Base interactions energy: -454.948
where: short stacking energy: -192.494
Base-Backbone interact. energy: -0.361
local terms energy: -178.027458
where:
bonds (distance) C4'-P energy: -32.180
bonds (distance) P-C4' energy: -32.595
flat angles C4'-P-C4' energy: -41.660
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -50.124
Dist. restrs. and SS energy: 0.580 (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: 7
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -611.274683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.274683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.247556 (E_RNA)
where:
Base-Base interactions energy: -447.164
where: short stacking energy: -184.398
Base-Backbone interact. energy: -0.845
local terms energy: -164.238808
where:
bonds (distance) C4'-P energy: -22.676
bonds (distance) P-C4' energy: -31.825
flat angles C4'-P-C4' energy: -37.538
flat angles P-C4'-P energy: -21.510
tors. eta vs tors. theta energy: -50.689
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -613.372566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.372566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.881207 (E_RNA)
where:
Base-Base interactions energy: -448.606
where: short stacking energy: -182.515
Base-Backbone interact. energy: -0.671
local terms energy: -164.604025
where:
bonds (distance) C4'-P energy: -28.541
bonds (distance) P-C4' energy: -25.668
flat angles C4'-P-C4' energy: -37.975
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -52.202
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: 1, replica: 8
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -718.887923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.887923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.328589 (E_RNA)
where:
Base-Base interactions energy: -517.408
where: short stacking energy: -201.179
Base-Backbone interact. energy: -2.118
local terms energy: -199.803161
where:
bonds (distance) C4'-P energy: -38.929
bonds (distance) P-C4' energy: -39.685
flat angles C4'-P-C4' energy: -41.199
flat angles P-C4'-P energy: -26.199
tors. eta vs tors. theta energy: -53.791
Dist. restrs. and SS energy: 0.441 (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: 1
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -702.530192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.530192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.819749 (E_RNA)
where:
Base-Base interactions energy: -506.229
where: short stacking energy: -214.673
Base-Backbone interact. energy: -1.352
local terms energy: -195.239386
where:
bonds (distance) C4'-P energy: -31.058
bonds (distance) P-C4' energy: -33.261
flat angles C4'-P-C4' energy: -39.653
flat angles P-C4'-P energy: -31.693
tors. eta vs tors. theta energy: -59.575
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -688.638846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.638846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.142387 (E_RNA)
where:
Base-Base interactions energy: -505.082
where: short stacking energy: -210.654
Base-Backbone interact. energy: -0.830
local terms energy: -183.230307
where:
bonds (distance) C4'-P energy: -33.002
bonds (distance) P-C4' energy: -35.721
flat angles C4'-P-C4' energy: -36.559
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -53.466
Dist. restrs. and SS energy: 0.504 (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: 3
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -680.498293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.498293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.910636 (E_RNA)
where:
Base-Base interactions energy: -482.749
where: short stacking energy: -207.985
Base-Backbone interact. energy: 1.872
local terms energy: -200.033359
where:
bonds (distance) C4'-P energy: -32.805
bonds (distance) P-C4' energy: -38.401
flat angles C4'-P-C4' energy: -43.005
flat angles P-C4'-P energy: -26.187
tors. eta vs tors. theta energy: -59.634
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -672.029596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.029596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.640739 (E_RNA)
where:
Base-Base interactions energy: -473.022
where: short stacking energy: -196.014
Base-Backbone interact. energy: -1.133
local terms energy: -198.486028
where:
bonds (distance) C4'-P energy: -31.997
bonds (distance) P-C4' energy: -42.552
flat angles C4'-P-C4' energy: -38.495
flat angles P-C4'-P energy: -29.533
tors. eta vs tors. theta energy: -55.909
Dist. restrs. and SS energy: 0.611 (S_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: 94
Temperature: 1.150000
Total energy: -651.485568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.485568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.009914 (E_RNA)
where:
Base-Base interactions energy: -474.745
where: short stacking energy: -197.268
Base-Backbone interact. energy: 0.254
local terms energy: -177.519409
where:
bonds (distance) C4'-P energy: -33.174
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -36.100
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -52.934
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -640.137885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.137885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.422012 (E_RNA)
where:
Base-Base interactions energy: -464.613
where: short stacking energy: -192.407
Base-Backbone interact. energy: 0.143
local terms energy: -175.951974
where:
bonds (distance) C4'-P energy: -37.657
bonds (distance) P-C4' energy: -29.450
flat angles C4'-P-C4' energy: -36.312
flat angles P-C4'-P energy: -24.247
tors. eta vs tors. theta energy: -48.286
Dist. restrs. and SS energy: 0.284 (S_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: 94
Temperature: 1.250000
Total energy: -628.736223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.736223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.229435 (E_RNA)
where:
Base-Base interactions energy: -448.428
where: short stacking energy: -183.293
Base-Backbone interact. energy: 2.226
local terms energy: -183.026987
where:
bonds (distance) C4'-P energy: -31.887
bonds (distance) P-C4' energy: -36.378
flat angles C4'-P-C4' energy: -36.783
flat angles P-C4'-P energy: -23.720
tors. eta vs tors. theta energy: -54.259
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -623.609497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.609497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.053188 (E_RNA)
where:
Base-Base interactions energy: -451.669
where: short stacking energy: -180.663
Base-Backbone interact. energy: 0.841
local terms energy: -173.224657
where:
bonds (distance) C4'-P energy: -37.634
bonds (distance) P-C4' energy: -31.831
flat angles C4'-P-C4' energy: -36.472
flat angles P-C4'-P energy: -22.086
tors. eta vs tors. theta energy: -45.201
Dist. restrs. and SS energy: 0.444 (S_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: -589.655418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.655418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.330118 (E_RNA)
where:
Base-Base interactions energy: -439.430
where: short stacking energy: -171.506
Base-Backbone interact. energy: 1.020
local terms energy: -151.920026
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -22.126
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -51.899
Dist. restrs. and SS energy: 0.675 (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: 8
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -727.070695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.070695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.295344 (E_RNA)
where:
Base-Base interactions energy: -522.450
where: short stacking energy: -209.079
Base-Backbone interact. energy: 0.749
local terms energy: -205.594210
where:
bonds (distance) C4'-P energy: -40.585
bonds (distance) P-C4' energy: -38.430
flat angles C4'-P-C4' energy: -42.405
flat angles P-C4'-P energy: -31.851
tors. eta vs tors. theta energy: -52.323
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -714.778328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.778328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.963063 (E_RNA)
where:
Base-Base interactions energy: -512.666
where: short stacking energy: -209.937
Base-Backbone interact. energy: -1.161
local terms energy: -201.135106
where:
bonds (distance) C4'-P energy: -34.528
bonds (distance) P-C4' energy: -35.111
flat angles C4'-P-C4' energy: -45.543
flat angles P-C4'-P energy: -31.256
tors. eta vs tors. theta energy: -54.697
Dist. restrs. and SS energy: 0.185 (S_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: 95
Temperature: 1.000000
Total energy: -684.775033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.775033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.226558 (E_RNA)
where:
Base-Base interactions energy: -490.059
where: short stacking energy: -214.360
Base-Backbone interact. energy: -0.237
local terms energy: -194.930922
where:
bonds (distance) C4'-P energy: -35.622
bonds (distance) P-C4' energy: -35.137
flat angles C4'-P-C4' energy: -37.591
flat angles P-C4'-P energy: -26.790
tors. eta vs tors. theta energy: -59.792
Dist. restrs. and SS energy: 0.452 (S_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: 95
Temperature: 1.050000
Total energy: -670.198428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.198428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.531052 (E_RNA)
where:
Base-Base interactions energy: -478.836
where: short stacking energy: -202.861
Base-Backbone interact. energy: -0.603
local terms energy: -191.092009
where:
bonds (distance) C4'-P energy: -34.794
bonds (distance) P-C4' energy: -33.197
flat angles C4'-P-C4' energy: -38.206
flat angles P-C4'-P energy: -29.787
tors. eta vs tors. theta energy: -55.109
Dist. restrs. and SS energy: 0.333 (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: 9
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -670.681689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.681689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.852204 (E_RNA)
where:
Base-Base interactions energy: -484.223
where: short stacking energy: -210.353
Base-Backbone interact. energy: -0.503
local terms energy: -186.126404
where:
bonds (distance) C4'-P energy: -30.178
bonds (distance) P-C4' energy: -38.577
flat angles C4'-P-C4' energy: -41.040
flat angles P-C4'-P energy: -25.291
tors. eta vs tors. theta energy: -51.040
Dist. restrs. and SS energy: 0.171 (S_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: 95
Temperature: 1.150000
Total energy: -656.008131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.008131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.253535 (E_RNA)
where:
Base-Base interactions energy: -457.284
where: short stacking energy: -186.994
Base-Backbone interact. energy: -0.081
local terms energy: -198.888070
where:
bonds (distance) C4'-P energy: -45.508
bonds (distance) P-C4' energy: -35.917
flat angles C4'-P-C4' energy: -33.338
flat angles P-C4'-P energy: -32.088
tors. eta vs tors. theta energy: -52.037
Dist. restrs. and SS energy: 0.245 (S_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: -635.596831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.596831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.286402 (E_RNA)
where:
Base-Base interactions energy: -460.327
where: short stacking energy: -178.035
Base-Backbone interact. energy: -1.366
local terms energy: -174.593797
where:
bonds (distance) C4'-P energy: -26.712
bonds (distance) P-C4' energy: -39.073
flat angles C4'-P-C4' energy: -36.980
flat angles P-C4'-P energy: -15.375
tors. eta vs tors. theta energy: -56.453
Dist. restrs. and SS energy: 0.690 (S_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: 95
Temperature: 1.250000
Total energy: -630.886832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.886832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.233875 (E_RNA)
where:
Base-Base interactions energy: -474.708
where: short stacking energy: -188.476
Base-Backbone interact. energy: -1.056
local terms energy: -155.469144
where:
bonds (distance) C4'-P energy: -19.782
bonds (distance) P-C4' energy: -19.691
flat angles C4'-P-C4' energy: -40.167
flat angles P-C4'-P energy: -24.928
tors. eta vs tors. theta energy: -50.902
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -623.587173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.587173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.760816 (E_RNA)
where:
Base-Base interactions energy: -441.402
where: short stacking energy: -183.535
Base-Backbone interact. energy: -0.827
local terms energy: -181.531845
where:
bonds (distance) C4'-P energy: -23.466
bonds (distance) P-C4' energy: -31.325
flat angles C4'-P-C4' energy: -45.160
flat angles P-C4'-P energy: -27.330
tors. eta vs tors. theta energy: -54.251
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -588.779749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.779749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.882435 (E_RNA)
where:
Base-Base interactions energy: -423.607
where: short stacking energy: -171.815
Base-Backbone interact. energy: 0.386
local terms energy: -166.661407
where:
bonds (distance) C4'-P energy: -24.337
bonds (distance) P-C4' energy: -30.889
flat angles C4'-P-C4' energy: -39.474
flat angles P-C4'-P energy: -26.452
tors. eta vs tors. theta energy: -45.509
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -713.468267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.468267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.889957 (E_RNA)
where:
Base-Base interactions energy: -503.877
where: short stacking energy: -205.464
Base-Backbone interact. energy: -1.115
local terms energy: -208.898193
where:
bonds (distance) C4'-P energy: -38.085
bonds (distance) P-C4' energy: -39.169
flat angles C4'-P-C4' energy: -44.855
flat angles P-C4'-P energy: -29.920
tors. eta vs tors. theta energy: -56.869
Dist. restrs. and SS energy: 0.422 (S_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: 96
Temperature: 0.950000
Total energy: -710.021508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.021508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.185199 (E_RNA)
where:
Base-Base interactions energy: -522.036
where: short stacking energy: -208.787
Base-Backbone interact. energy: -0.758
local terms energy: -187.391121
where:
bonds (distance) C4'-P energy: -31.571
bonds (distance) P-C4' energy: -36.855
flat angles C4'-P-C4' energy: -34.424
flat angles P-C4'-P energy: -29.884
tors. eta vs tors. theta energy: -54.657
Dist. restrs. and SS energy: 0.164 (S_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: 96
Temperature: 1.000000
Total energy: -685.117724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.117724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.398282 (E_RNA)
where:
Base-Base interactions energy: -481.414
where: short stacking energy: -199.917
Base-Backbone interact. energy: -0.846
local terms energy: -203.138193
where:
bonds (distance) C4'-P energy: -38.768
bonds (distance) P-C4' energy: -35.989
flat angles C4'-P-C4' energy: -42.731
flat angles P-C4'-P energy: -27.726
tors. eta vs tors. theta energy: -57.925
Dist. restrs. and SS energy: 0.281 (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: 3
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -658.430509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.430509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.957787 (E_RNA)
where:
Base-Base interactions energy: -478.538
where: short stacking energy: -207.176
Base-Backbone interact. energy: -0.465
local terms energy: -179.955159
where:
bonds (distance) C4'-P energy: -34.543
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -39.478
flat angles P-C4'-P energy: -24.385
tors. eta vs tors. theta energy: -53.101
Dist. restrs. and SS energy: 0.527 (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: 2
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -663.049674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.049674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.527751 (E_RNA)
where:
Base-Base interactions energy: -478.955
where: short stacking energy: -202.651
Base-Backbone interact. energy: -0.160
local terms energy: -184.412672
where:
bonds (distance) C4'-P energy: -26.981
bonds (distance) P-C4' energy: -37.549
flat angles C4'-P-C4' energy: -41.947
flat angles P-C4'-P energy: -22.865
tors. eta vs tors. theta energy: -55.070
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -652.433001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.433001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.366675 (E_RNA)
where:
Base-Base interactions energy: -469.860
where: short stacking energy: -194.996
Base-Backbone interact. energy: -0.359
local terms energy: -183.147405
where:
bonds (distance) C4'-P energy: -23.758
bonds (distance) P-C4' energy: -34.252
flat angles C4'-P-C4' energy: -42.190
flat angles P-C4'-P energy: -30.246
tors. eta vs tors. theta energy: -52.702
Dist. restrs. and SS energy: 0.934 (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: 5
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -644.412365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.412365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.888485 (E_RNA)
where:
Base-Base interactions energy: -465.224
where: short stacking energy: -193.373
Base-Backbone interact. energy: -0.153
local terms energy: -179.510911
where:
bonds (distance) C4'-P energy: -28.451
bonds (distance) P-C4' energy: -35.293
flat angles C4'-P-C4' energy: -36.616
flat angles P-C4'-P energy: -22.698
tors. eta vs tors. theta energy: -56.453
Dist. restrs. and SS energy: 0.476 (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: 96
Temperature: 1.250000
Total energy: -640.838682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.838682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.828513 (E_RNA)
where:
Base-Base interactions energy: -455.401
where: short stacking energy: -181.365
Base-Backbone interact. energy: -0.591
local terms energy: -185.835936
where:
bonds (distance) C4'-P energy: -31.930
bonds (distance) P-C4' energy: -36.626
flat angles C4'-P-C4' energy: -37.031
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -55.258
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -597.188697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.188697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.368988 (E_RNA)
where:
Base-Base interactions energy: -437.485
where: short stacking energy: -171.065
Base-Backbone interact. energy: -0.062
local terms energy: -159.822406
where:
bonds (distance) C4'-P energy: -31.908
bonds (distance) P-C4' energy: -30.877
flat angles C4'-P-C4' energy: -36.132
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -40.384
Dist. restrs. and SS energy: 0.180 (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: 7
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -591.759795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.759795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.223947 (E_RNA)
where:
Base-Base interactions energy: -432.520
where: short stacking energy: -168.752
Base-Backbone interact. energy: -0.049
local terms energy: -159.654918
where:
bonds (distance) C4'-P energy: -34.104
bonds (distance) P-C4' energy: -29.577
flat angles C4'-P-C4' energy: -34.488
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -38.478
Dist. restrs. and SS energy: 0.464 (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: 97
Temperature: 0.900000
Total energy: -709.328278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.328278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.378219 (E_RNA)
where:
Base-Base interactions energy: -502.612
where: short stacking energy: -202.253
Base-Backbone interact. energy: -2.569
local terms energy: -204.196883
where:
bonds (distance) C4'-P energy: -34.375
bonds (distance) P-C4' energy: -44.834
flat angles C4'-P-C4' energy: -36.922
flat angles P-C4'-P energy: -32.103
tors. eta vs tors. theta energy: -55.962
Dist. restrs. and SS energy: 0.050 (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: 1
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -700.682081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.682081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.097513 (E_RNA)
where:
Base-Base interactions energy: -497.180
where: short stacking energy: -217.528
Base-Backbone interact. energy: -0.077
local terms energy: -203.840759
where:
bonds (distance) C4'-P energy: -37.378
bonds (distance) P-C4' energy: -37.550
flat angles C4'-P-C4' energy: -38.082
flat angles P-C4'-P energy: -32.659
tors. eta vs tors. theta energy: -58.172
Dist. restrs. and SS energy: 0.415 (S_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: 97
Temperature: 1.000000
Total energy: -714.651256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.651256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.388991 (E_RNA)
where:
Base-Base interactions energy: -513.000
where: short stacking energy: -214.306
Base-Backbone interact. energy: -0.387
local terms energy: -203.002207
where:
bonds (distance) C4'-P energy: -38.478
bonds (distance) P-C4' energy: -38.000
flat angles C4'-P-C4' energy: -39.627
flat angles P-C4'-P energy: -31.001
tors. eta vs tors. theta energy: -55.897
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -666.362097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.362097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.719982 (E_RNA)
where:
Base-Base interactions energy: -477.343
where: short stacking energy: -194.398
Base-Backbone interact. energy: -0.854
local terms energy: -188.523248
where:
bonds (distance) C4'-P energy: -30.745
bonds (distance) P-C4' energy: -33.946
flat angles C4'-P-C4' energy: -41.416
flat angles P-C4'-P energy: -25.914
tors. eta vs tors. theta energy: -56.501
Dist. restrs. and SS energy: 0.358 (S_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: 97
Temperature: 1.100000
Total energy: -663.360167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.360167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.483544 (E_RNA)
where:
Base-Base interactions energy: -478.035
where: short stacking energy: -197.225
Base-Backbone interact. energy: -0.279
local terms energy: -185.169950
where:
bonds (distance) C4'-P energy: -33.353
bonds (distance) P-C4' energy: -29.993
flat angles C4'-P-C4' energy: -42.344
flat angles P-C4'-P energy: -25.791
tors. eta vs tors. theta energy: -53.689
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -647.894988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.894988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.168811 (E_RNA)
where:
Base-Base interactions energy: -463.218
where: short stacking energy: -191.708
Base-Backbone interact. energy: -1.351
local terms energy: -183.599232
where:
bonds (distance) C4'-P energy: -29.882
bonds (distance) P-C4' energy: -31.472
flat angles C4'-P-C4' energy: -43.329
flat angles P-C4'-P energy: -26.982
tors. eta vs tors. theta energy: -51.934
Dist. restrs. and SS energy: 0.274 (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: 9
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -631.256954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.256954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.740335 (E_RNA)
where:
Base-Base interactions energy: -464.900
where: short stacking energy: -196.397
Base-Backbone interact. energy: 1.052
local terms energy: -167.892581
where:
bonds (distance) C4'-P energy: -24.621
bonds (distance) P-C4' energy: -27.960
flat angles C4'-P-C4' energy: -39.605
flat angles P-C4'-P energy: -24.594
tors. eta vs tors. theta energy: -51.112
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -614.280071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.280071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.658458 (E_RNA)
where:
Base-Base interactions energy: -456.640
where: short stacking energy: -183.562
Base-Backbone interact. energy: -0.270
local terms energy: -157.748432
where:
bonds (distance) C4'-P energy: -20.069
bonds (distance) P-C4' energy: -34.473
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -26.427
tors. eta vs tors. theta energy: -47.155
Dist. restrs. and SS energy: 0.378 (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: 10
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -623.418396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.418396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.676168 (E_RNA)
where:
Base-Base interactions energy: -445.672
where: short stacking energy: -175.510
Base-Backbone interact. energy: 0.966
local terms energy: -179.970152
where:
bonds (distance) C4'-P energy: -33.395
bonds (distance) P-C4' energy: -34.377
flat angles C4'-P-C4' energy: -39.679
flat angles P-C4'-P energy: -26.990
tors. eta vs tors. theta energy: -45.529
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: 10, replica: 7
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -598.712986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.712986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.756431 (E_RNA)
where:
Base-Base interactions energy: -419.882
where: short stacking energy: -174.746
Base-Backbone interact. energy: -1.925
local terms energy: -177.949700
where:
bonds (distance) C4'-P energy: -31.598
bonds (distance) P-C4' energy: -31.501
flat angles C4'-P-C4' energy: -39.828
flat angles P-C4'-P energy: -27.806
tors. eta vs tors. theta energy: -47.216
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -714.205290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.205290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.440324 (E_RNA)
where:
Base-Base interactions energy: -504.287
where: short stacking energy: -213.991
Base-Backbone interact. energy: -0.494
local terms energy: -209.658928
where:
bonds (distance) C4'-P energy: -36.500
bonds (distance) P-C4' energy: -37.777
flat angles C4'-P-C4' energy: -45.977
flat angles P-C4'-P energy: -27.975
tors. eta vs tors. theta energy: -61.430
Dist. restrs. and SS energy: 0.235 (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: 1
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -702.244427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.244427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.935205 (E_RNA)
where:
Base-Base interactions energy: -495.643
where: short stacking energy: -212.969
Base-Backbone interact. energy: -1.358
local terms energy: -205.934459
where:
bonds (distance) C4'-P energy: -36.766
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -46.374
flat angles P-C4'-P energy: -34.159
tors. eta vs tors. theta energy: -59.106
Dist. restrs. and SS energy: 0.691 (S_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: 98
Temperature: 1.000000
Total energy: -726.360836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.360836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.557115 (E_RNA)
where:
Base-Base interactions energy: -517.076
where: short stacking energy: -211.889
Base-Backbone interact. energy: -2.258
local terms energy: -207.222919
where:
bonds (distance) C4'-P energy: -36.855
bonds (distance) P-C4' energy: -39.419
flat angles C4'-P-C4' energy: -45.787
flat angles P-C4'-P energy: -28.125
tors. eta vs tors. theta energy: -57.036
Dist. restrs. and SS energy: 0.196 (S_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: 98
Temperature: 1.050000
Total energy: -678.054429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.054429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.435741 (E_RNA)
where:
Base-Base interactions energy: -482.243
where: short stacking energy: -201.661
Base-Backbone interact. energy: -0.320
local terms energy: -195.872633
where:
bonds (distance) C4'-P energy: -34.320
bonds (distance) P-C4' energy: -38.888
flat angles C4'-P-C4' energy: -39.520
flat angles P-C4'-P energy: -26.349
tors. eta vs tors. theta energy: -56.796
Dist. restrs. and SS energy: 0.381 (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: 5
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -682.378613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.378613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.613079 (E_RNA)
where:
Base-Base interactions energy: -471.598
where: short stacking energy: -194.784
Base-Backbone interact. energy: -0.755
local terms energy: -210.260203
where:
bonds (distance) C4'-P energy: -34.529
bonds (distance) P-C4' energy: -42.959
flat angles C4'-P-C4' energy: -45.452
flat angles P-C4'-P energy: -32.389
tors. eta vs tors. theta energy: -54.931
Dist. restrs. and SS energy: 0.234 (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: 3
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -664.424851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.424851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.714313 (E_RNA)
where:
Base-Base interactions energy: -473.046
where: short stacking energy: -206.251
Base-Backbone interact. energy: -1.036
local terms energy: -190.632350
where:
bonds (distance) C4'-P energy: -32.819
bonds (distance) P-C4' energy: -37.822
flat angles C4'-P-C4' energy: -34.102
flat angles P-C4'-P energy: -28.416
tors. eta vs tors. theta energy: -57.474
Dist. restrs. and SS energy: 0.289 (S_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: 98
Temperature: 1.200000
Total energy: -629.837784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.837784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.036983 (E_RNA)
where:
Base-Base interactions energy: -460.275
where: short stacking energy: -183.306
Base-Backbone interact. energy: 2.209
local terms energy: -171.971147
where:
bonds (distance) C4'-P energy: -23.094
bonds (distance) P-C4' energy: -26.804
flat angles C4'-P-C4' energy: -39.000
flat angles P-C4'-P energy: -30.055
tors. eta vs tors. theta energy: -53.019
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -617.946498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.946498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.261949 (E_RNA)
where:
Base-Base interactions energy: -443.449
where: short stacking energy: -182.377
Base-Backbone interact. energy: 0.496
local terms energy: -175.308602
where:
bonds (distance) C4'-P energy: -31.101
bonds (distance) P-C4' energy: -31.831
flat angles C4'-P-C4' energy: -42.089
flat angles P-C4'-P energy: -23.343
tors. eta vs tors. theta energy: -46.945
Dist. restrs. and SS energy: 0.315 (S_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: 98
Temperature: 1.300000
Total energy: -627.932987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.932987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.224002 (E_RNA)
where:
Base-Base interactions energy: -444.630
where: short stacking energy: -176.245
Base-Backbone interact. energy: -0.610
local terms energy: -183.984130
where:
bonds (distance) C4'-P energy: -33.932
bonds (distance) P-C4' energy: -31.722
flat angles C4'-P-C4' energy: -39.125
flat angles P-C4'-P energy: -24.956
tors. eta vs tors. theta energy: -54.248
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: 10, replica: 7
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -587.176211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.176211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.629185 (E_RNA)
where:
Base-Base interactions energy: -429.771
where: short stacking energy: -161.693
Base-Backbone interact. energy: -0.333
local terms energy: -157.525182
where:
bonds (distance) C4'-P energy: -34.540
bonds (distance) P-C4' energy: -23.628
flat angles C4'-P-C4' energy: -36.149
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -42.428
Dist. restrs. and SS energy: 0.453 (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: 6
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -719.787782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.787782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.910449 (E_RNA)
where:
Base-Base interactions energy: -502.266
where: short stacking energy: -213.951
Base-Backbone interact. energy: -0.774
local terms energy: -216.870307
where:
bonds (distance) C4'-P energy: -36.768
bonds (distance) P-C4' energy: -44.922
flat angles C4'-P-C4' energy: -47.222
flat angles P-C4'-P energy: -30.177
tors. eta vs tors. theta energy: -57.782
Dist. restrs. and SS energy: 0.123 (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: 99
Temperature: 0.950000
Total energy: -721.947577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.947577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.266660 (E_RNA)
where:
Base-Base interactions energy: -525.307
where: short stacking energy: -218.660
Base-Backbone interact. energy: -0.835
local terms energy: -196.124065
where:
bonds (distance) C4'-P energy: -33.245
bonds (distance) P-C4' energy: -35.685
flat angles C4'-P-C4' energy: -43.814
flat angles P-C4'-P energy: -26.359
tors. eta vs tors. theta energy: -57.021
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -702.025057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.025057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.966976 (E_RNA)
where:
Base-Base interactions energy: -508.163
where: short stacking energy: -215.592
Base-Backbone interact. energy: -0.472
local terms energy: -194.332457
where:
bonds (distance) C4'-P energy: -30.096
bonds (distance) P-C4' energy: -33.390
flat angles C4'-P-C4' energy: -42.166
flat angles P-C4'-P energy: -26.785
tors. eta vs tors. theta energy: -61.895
Dist. restrs. and SS energy: 0.942 (S_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: -675.543183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.543183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.674648 (E_RNA)
where:
Base-Base interactions energy: -481.070
where: short stacking energy: -196.664
Base-Backbone interact. energy: -0.285
local terms energy: -194.319390
where:
bonds (distance) C4'-P energy: -34.784
bonds (distance) P-C4' energy: -34.867
flat angles C4'-P-C4' energy: -41.791
flat angles P-C4'-P energy: -30.253
tors. eta vs tors. theta energy: -52.625
Dist. restrs. and SS energy: 0.131 (S_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: 99
Temperature: 1.100000
Total energy: -678.246441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.246441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.401563 (E_RNA)
where:
Base-Base interactions energy: -486.865
where: short stacking energy: -210.713
Base-Backbone interact. energy: -1.961
local terms energy: -190.575210
where:
bonds (distance) C4'-P energy: -33.816
bonds (distance) P-C4' energy: -38.708
flat angles C4'-P-C4' energy: -39.534
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -57.095
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: 6, replica: 9
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -658.143358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.143358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.933598 (E_RNA)
where:
Base-Base interactions energy: -468.259
where: short stacking energy: -199.805
Base-Backbone interact. energy: -1.817
local terms energy: -188.857988
where:
bonds (distance) C4'-P energy: -32.191
bonds (distance) P-C4' energy: -32.710
flat angles C4'-P-C4' energy: -40.907
flat angles P-C4'-P energy: -26.499
tors. eta vs tors. theta energy: -56.551
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -641.727818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.727818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.913943 (E_RNA)
where:
Base-Base interactions energy: -460.652
where: short stacking energy: -191.197
Base-Backbone interact. energy: -0.653
local terms energy: -180.609357
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -36.887
flat angles C4'-P-C4' energy: -37.111
flat angles P-C4'-P energy: -28.201
tors. eta vs tors. theta energy: -53.902
Dist. restrs. and SS energy: 0.186 (S_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: 99
Temperature: 1.250000
Total energy: -615.121508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.121508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.742091 (E_RNA)
where:
Base-Base interactions energy: -451.612
where: short stacking energy: -187.590
Base-Backbone interact. energy: -0.588
local terms energy: -163.541472
where:
bonds (distance) C4'-P energy: -28.934
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -35.584
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -48.201
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -611.007678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.007678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.463857 (E_RNA)
where:
Base-Base interactions energy: -444.500
where: short stacking energy: -184.134
Base-Backbone interact. energy: -1.291
local terms energy: -165.672518
where:
bonds (distance) C4'-P energy: -23.663
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -34.223
flat angles P-C4'-P energy: -27.185
tors. eta vs tors. theta energy: -49.060
Dist. restrs. and SS energy: 0.456 (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: 7
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -596.949780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.949780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.369006 (E_RNA)
where:
Base-Base interactions energy: -425.080
where: short stacking energy: -171.625
Base-Backbone interact. energy: -0.140
local terms energy: -172.148513
where:
bonds (distance) C4'-P energy: -38.305
bonds (distance) P-C4' energy: -33.676
flat angles C4'-P-C4' energy: -34.557
flat angles P-C4'-P energy: -15.938
tors. eta vs tors. theta energy: -49.672
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -696.806498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.806498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.899109 (E_RNA)
where:
Base-Base interactions energy: -486.361
where: short stacking energy: -200.591
Base-Backbone interact. energy: -0.497
local terms energy: -210.041116
where:
bonds (distance) C4'-P energy: -40.144
bonds (distance) P-C4' energy: -39.197
flat angles C4'-P-C4' energy: -42.051
flat angles P-C4'-P energy: -34.007
tors. eta vs tors. theta energy: -54.642
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -720.249155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.249155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.706372 (E_RNA)
where:
Base-Base interactions energy: -513.061
where: short stacking energy: -206.879
Base-Backbone interact. energy: -2.843
local terms energy: -204.801878
where:
bonds (distance) C4'-P energy: -39.624
bonds (distance) P-C4' energy: -40.345
flat angles C4'-P-C4' energy: -42.927
flat angles P-C4'-P energy: -29.631
tors. eta vs tors. theta energy: -52.276
Dist. restrs. and SS energy: 0.457 (S_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: -682.815118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.815118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.255083 (E_RNA)
where:
Base-Base interactions energy: -478.398
where: short stacking energy: -210.422
Base-Backbone interact. energy: 1.175
local terms energy: -206.031489
where:
bonds (distance) C4'-P energy: -34.121
bonds (distance) P-C4' energy: -37.162
flat angles C4'-P-C4' energy: -44.917
flat angles P-C4'-P energy: -29.977
tors. eta vs tors. theta energy: -59.855
Dist. restrs. and SS energy: 0.440 (S_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: 100
Temperature: 1.050000
Total energy: -680.418844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.418844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.736182 (E_RNA)
where:
Base-Base interactions energy: -478.143
where: short stacking energy: -193.551
Base-Backbone interact. energy: -0.175
local terms energy: -202.418373
where:
bonds (distance) C4'-P energy: -28.778
bonds (distance) P-C4' energy: -40.718
flat angles C4'-P-C4' energy: -44.058
flat angles P-C4'-P energy: -29.523
tors. eta vs tors. theta energy: -59.342
Dist. restrs. and SS energy: 0.317 (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: 9
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -651.711101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.711101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.238245 (E_RNA)
where:
Base-Base interactions energy: -465.486
where: short stacking energy: -199.185
Base-Backbone interact. energy: -0.128
local terms energy: -186.624313
where:
bonds (distance) C4'-P energy: -34.948
bonds (distance) P-C4' energy: -36.086
flat angles C4'-P-C4' energy: -35.256
flat angles P-C4'-P energy: -27.858
tors. eta vs tors. theta energy: -52.476
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -660.052029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.052029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.285041 (E_RNA)
where:
Base-Base interactions energy: -469.437
where: short stacking energy: -191.592
Base-Backbone interact. energy: -0.152
local terms energy: -190.695952
where:
bonds (distance) C4'-P energy: -37.889
bonds (distance) P-C4' energy: -32.794
flat angles C4'-P-C4' energy: -39.667
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -56.152
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -640.071016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.071016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.716826 (E_RNA)
where:
Base-Base interactions energy: -458.741
where: short stacking energy: -191.919
Base-Backbone interact. energy: -0.473
local terms energy: -181.502747
where:
bonds (distance) C4'-P energy: -28.580
bonds (distance) P-C4' energy: -35.096
flat angles C4'-P-C4' energy: -40.888
flat angles P-C4'-P energy: -26.070
tors. eta vs tors. theta energy: -50.869
Dist. restrs. and SS energy: 0.646 (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: 10
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -623.375864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.375864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.001704 (E_RNA)
where:
Base-Base interactions energy: -450.373
where: short stacking energy: -168.645
Base-Backbone interact. energy: -1.115
local terms energy: -172.513961
where:
bonds (distance) C4'-P energy: -32.326
bonds (distance) P-C4' energy: -33.769
flat angles C4'-P-C4' energy: -38.668
flat angles P-C4'-P energy: -23.081
tors. eta vs tors. theta energy: -44.670
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -638.505241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.505241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.680007 (E_RNA)
where:
Base-Base interactions energy: -449.018
where: short stacking energy: -182.420
Base-Backbone interact. energy: -0.103
local terms energy: -189.558781
where:
bonds (distance) C4'-P energy: -41.796
bonds (distance) P-C4' energy: -32.968
flat angles C4'-P-C4' energy: -35.577
flat angles P-C4'-P energy: -30.523
tors. eta vs tors. theta energy: -48.694
Dist. restrs. and SS energy: 0.175 (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: 4
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -587.677999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.677999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.896325 (E_RNA)
where:
Base-Base interactions energy: -450.884
where: short stacking energy: -183.472
Base-Backbone interact. energy: 5.977
local terms energy: -142.989300
where:
bonds (distance) C4'-P energy: -31.159
bonds (distance) P-C4' energy: -24.147
flat angles C4'-P-C4' energy: -27.573
flat angles P-C4'-P energy: -16.807
tors. eta vs tors. theta energy: -43.304
Dist. restrs. and SS energy: 0.218 (S_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: 101
Temperature: 0.900000
Total energy: -704.876591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.876591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.989992 (E_RNA)
where:
Base-Base interactions energy: -498.419
where: short stacking energy: -209.653
Base-Backbone interact. energy: -0.971
local terms energy: -205.599889
where:
bonds (distance) C4'-P energy: -38.316
bonds (distance) P-C4' energy: -37.095
flat angles C4'-P-C4' energy: -43.181
flat angles P-C4'-P energy: -30.563
tors. eta vs tors. theta energy: -56.445
Dist. restrs. and SS energy: 0.113 (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: 101
Temperature: 0.950000
Total energy: -710.814191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.814191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.305337 (E_RNA)
where:
Base-Base interactions energy: -517.093
where: short stacking energy: -195.556
Base-Backbone interact. energy: -1.380
local terms energy: -192.832913
where:
bonds (distance) C4'-P energy: -33.867
bonds (distance) P-C4' energy: -41.608
flat angles C4'-P-C4' energy: -38.998
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -56.000
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -690.056102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.056102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.493848 (E_RNA)
where:
Base-Base interactions energy: -499.012
where: short stacking energy: -209.564
Base-Backbone interact. energy: -0.225
local terms energy: -191.257185
where:
bonds (distance) C4'-P energy: -35.918
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -39.565
flat angles P-C4'-P energy: -33.045
tors. eta vs tors. theta energy: -56.084
Dist. restrs. and SS energy: 0.438 (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: 1
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -682.941894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.941894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.249567 (E_RNA)
where:
Base-Base interactions energy: -487.075
where: short stacking energy: -203.746
Base-Backbone interact. energy: -0.477
local terms energy: -195.697207
where:
bonds (distance) C4'-P energy: -31.724
bonds (distance) P-C4' energy: -39.051
flat angles C4'-P-C4' energy: -37.400
flat angles P-C4'-P energy: -28.953
tors. eta vs tors. theta energy: -58.570
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -653.625897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.625897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.884641 (E_RNA)
where:
Base-Base interactions energy: -463.411
where: short stacking energy: -189.232
Base-Backbone interact. energy: 0.280
local terms energy: -190.753470
where:
bonds (distance) C4'-P energy: -28.825
bonds (distance) P-C4' energy: -36.182
flat angles C4'-P-C4' energy: -38.188
flat angles P-C4'-P energy: -29.141
tors. eta vs tors. theta energy: -58.417
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -653.291681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.291681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.471081 (E_RNA)
where:
Base-Base interactions energy: -464.754
where: short stacking energy: -186.290
Base-Backbone interact. energy: -0.737
local terms energy: -187.980127
where:
bonds (distance) C4'-P energy: -34.602
bonds (distance) P-C4' energy: -31.102
flat angles C4'-P-C4' energy: -43.009
flat angles P-C4'-P energy: -27.334
tors. eta vs tors. theta energy: -51.934
Dist. restrs. and SS energy: 0.179 (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: 2
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -636.921938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.921938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.441950 (E_RNA)
where:
Base-Base interactions energy: -469.901
where: short stacking energy: -195.888
Base-Backbone interact. energy: -0.257
local terms energy: -167.284514
where:
bonds (distance) C4'-P energy: -31.474
bonds (distance) P-C4' energy: -31.852
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -22.711
tors. eta vs tors. theta energy: -52.165
Dist. restrs. and SS energy: 0.520 (S_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: 101
Temperature: 1.250000
Total energy: -632.294504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.294504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.963314 (E_RNA)
where:
Base-Base interactions energy: -456.366
where: short stacking energy: -184.334
Base-Backbone interact. energy: 0.022
local terms energy: -176.618707
where:
bonds (distance) C4'-P energy: -23.893
bonds (distance) P-C4' energy: -37.464
flat angles C4'-P-C4' energy: -41.309
flat angles P-C4'-P energy: -23.036
tors. eta vs tors. theta energy: -50.917
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -613.295162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.295162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.651558 (E_RNA)
where:
Base-Base interactions energy: -440.817
where: short stacking energy: -176.623
Base-Backbone interact. energy: -0.357
local terms energy: -173.477163
where:
bonds (distance) C4'-P energy: -31.264
bonds (distance) P-C4' energy: -34.690
flat angles C4'-P-C4' energy: -38.864
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -43.544
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: 10, replica: 4
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -591.046409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.046409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.097685 (E_RNA)
where:
Base-Base interactions energy: -428.654
where: short stacking energy: -169.655
Base-Backbone interact. energy: -0.136
local terms energy: -163.308123
where:
bonds (distance) C4'-P energy: -25.417
bonds (distance) P-C4' energy: -29.803
flat angles C4'-P-C4' energy: -42.170
flat angles P-C4'-P energy: -21.712
tors. eta vs tors. theta energy: -44.207
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -717.317991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.317991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.975227 (E_RNA)
where:
Base-Base interactions energy: -511.168
where: short stacking energy: -212.255
Base-Backbone interact. energy: -1.275
local terms energy: -205.531754
where:
bonds (distance) C4'-P energy: -40.317
bonds (distance) P-C4' energy: -40.767
flat angles C4'-P-C4' energy: -39.774
flat angles P-C4'-P energy: -30.669
tors. eta vs tors. theta energy: -54.005
Dist. restrs. and SS energy: 0.657 (S_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: 102
Temperature: 0.950000
Total energy: -699.615852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.615852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.069726 (E_RNA)
where:
Base-Base interactions energy: -495.292
where: short stacking energy: -204.396
Base-Backbone interact. energy: -0.815
local terms energy: -203.962890
where:
bonds (distance) C4'-P energy: -38.122
bonds (distance) P-C4' energy: -38.397
flat angles C4'-P-C4' energy: -39.041
flat angles P-C4'-P energy: -32.847
tors. eta vs tors. theta energy: -55.556
Dist. restrs. and SS energy: 0.454 (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: 5
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -688.629478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.629478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.508792 (E_RNA)
where:
Base-Base interactions energy: -493.752
where: short stacking energy: -208.755
Base-Backbone interact. energy: -0.020
local terms energy: -195.736309
where:
bonds (distance) C4'-P energy: -42.759
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -41.537
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -56.185
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: 4, replica: 1
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -699.173174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.173174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.626181 (E_RNA)
where:
Base-Base interactions energy: -491.937
where: short stacking energy: -203.634
Base-Backbone interact. energy: -0.909
local terms energy: -206.779767
where:
bonds (distance) C4'-P energy: -34.690
bonds (distance) P-C4' energy: -39.751
flat angles C4'-P-C4' energy: -36.239
flat angles P-C4'-P energy: -31.906
tors. eta vs tors. theta energy: -64.194
Dist. restrs. and SS energy: 0.453 (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: 3
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -665.665038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.665038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.005562 (E_RNA)
where:
Base-Base interactions energy: -477.418
where: short stacking energy: -194.617
Base-Backbone interact. energy: -2.019
local terms energy: -186.568153
where:
bonds (distance) C4'-P energy: -37.593
bonds (distance) P-C4' energy: -34.211
flat angles C4'-P-C4' energy: -35.767
flat angles P-C4'-P energy: -23.407
tors. eta vs tors. theta energy: -55.590
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -637.904441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.904441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.973952 (E_RNA)
where:
Base-Base interactions energy: -460.205
where: short stacking energy: -182.456
Base-Backbone interact. energy: -0.823
local terms energy: -176.945706
where:
bonds (distance) C4'-P energy: -30.887
bonds (distance) P-C4' energy: -37.536
flat angles C4'-P-C4' energy: -35.166
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -51.402
Dist. restrs. and SS energy: 0.070 (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: 7
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -645.522754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.522754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.351581 (E_RNA)
where:
Base-Base interactions energy: -456.284
where: short stacking energy: -184.347
Base-Backbone interact. energy: 1.288
local terms energy: -191.355442
where:
bonds (distance) C4'-P energy: -36.107
bonds (distance) P-C4' energy: -31.616
flat angles C4'-P-C4' energy: -42.260
flat angles P-C4'-P energy: -29.237
tors. eta vs tors. theta energy: -52.136
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -616.513043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.513043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.027766 (E_RNA)
where:
Base-Base interactions energy: -449.003
where: short stacking energy: -188.089
Base-Backbone interact. energy: 1.000
local terms energy: -169.024067
where:
bonds (distance) C4'-P energy: -22.593
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -38.536
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -54.723
Dist. restrs. and SS energy: 0.515 (S_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: 102
Temperature: 1.300000
Total energy: -620.241983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.241983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.437436 (E_RNA)
where:
Base-Base interactions energy: -451.155
where: short stacking energy: -177.859
Base-Backbone interact. energy: -1.011
local terms energy: -168.271361
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -40.100
flat angles C4'-P-C4' energy: -33.609
flat angles P-C4'-P energy: -24.454
tors. eta vs tors. theta energy: -42.982
Dist. restrs. and SS energy: 0.195 (S_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: 102
Temperature: 1.350000
Total energy: -599.135188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.135188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.502112 (E_RNA)
where:
Base-Base interactions energy: -441.957
where: short stacking energy: -179.153
Base-Backbone interact. energy: -0.889
local terms energy: -156.656030
where:
bonds (distance) C4'-P energy: -25.337
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -37.173
flat angles P-C4'-P energy: -17.485
tors. eta vs tors. theta energy: -49.985
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -717.700000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.700000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.349531 (E_RNA)
where:
Base-Base interactions energy: -521.176
where: short stacking energy: -210.611
Base-Backbone interact. energy: 0.473
local terms energy: -197.646445
where:
bonds (distance) C4'-P energy: -34.628
bonds (distance) P-C4' energy: -39.588
flat angles C4'-P-C4' energy: -42.170
flat angles P-C4'-P energy: -24.299
tors. eta vs tors. theta energy: -56.961
Dist. restrs. and SS energy: 0.650 (S_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: 103
Temperature: 0.950000
Total energy: -693.388899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.388899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.621485 (E_RNA)
where:
Base-Base interactions energy: -492.566
where: short stacking energy: -214.505
Base-Backbone interact. energy: -2.115
local terms energy: -198.941020
where:
bonds (distance) C4'-P energy: -35.464
bonds (distance) P-C4' energy: -35.704
flat angles C4'-P-C4' energy: -41.112
flat angles P-C4'-P energy: -30.459
tors. eta vs tors. theta energy: -56.202
Dist. restrs. and SS energy: 0.233 (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: 6
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -682.067864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.067864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.162054 (E_RNA)
where:
Base-Base interactions energy: -486.545
where: short stacking energy: -206.114
Base-Backbone interact. energy: 0.322
local terms energy: -195.938411
where:
bonds (distance) C4'-P energy: -34.589
bonds (distance) P-C4' energy: -35.722
flat angles C4'-P-C4' energy: -42.764
flat angles P-C4'-P energy: -25.464
tors. eta vs tors. theta energy: -57.399
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -688.234621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.234621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.817156 (E_RNA)
where:
Base-Base interactions energy: -486.036
where: short stacking energy: -208.772
Base-Backbone interact. energy: 0.036
local terms energy: -202.817357
where:
bonds (distance) C4'-P energy: -36.157
bonds (distance) P-C4' energy: -35.308
flat angles C4'-P-C4' energy: -45.144
flat angles P-C4'-P energy: -26.996
tors. eta vs tors. theta energy: -59.212
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -667.777280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.777280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.247264 (E_RNA)
where:
Base-Base interactions energy: -472.470
where: short stacking energy: -203.680
Base-Backbone interact. energy: 1.093
local terms energy: -196.870372
where:
bonds (distance) C4'-P energy: -37.809
bonds (distance) P-C4' energy: -40.057
flat angles C4'-P-C4' energy: -39.971
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -54.266
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -648.442296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.442296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.139585 (E_RNA)
where:
Base-Base interactions energy: -460.207
where: short stacking energy: -191.595
Base-Backbone interact. energy: -1.799
local terms energy: -187.133794
where:
bonds (distance) C4'-P energy: -33.730
bonds (distance) P-C4' energy: -40.517
flat angles C4'-P-C4' energy: -38.545
flat angles P-C4'-P energy: -22.431
tors. eta vs tors. theta energy: -51.912
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -647.636417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.636417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.312839 (E_RNA)
where:
Base-Base interactions energy: -472.324
where: short stacking energy: -194.072
Base-Backbone interact. energy: -0.569
local terms energy: -175.420426
where:
bonds (distance) C4'-P energy: -21.579
bonds (distance) P-C4' energy: -40.477
flat angles C4'-P-C4' energy: -33.270
flat angles P-C4'-P energy: -29.244
tors. eta vs tors. theta energy: -50.850
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -613.975604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.975604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.706152 (E_RNA)
where:
Base-Base interactions energy: -443.756
where: short stacking energy: -179.863
Base-Backbone interact. energy: -0.159
local terms energy: -170.791074
where:
bonds (distance) C4'-P energy: -35.169
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -37.536
flat angles P-C4'-P energy: -25.756
tors. eta vs tors. theta energy: -46.493
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -616.176008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.176008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.819289 (E_RNA)
where:
Base-Base interactions energy: -448.188
where: short stacking energy: -179.927
Base-Backbone interact. energy: -0.424
local terms energy: -168.207665
where:
bonds (distance) C4'-P energy: -24.115
bonds (distance) P-C4' energy: -29.506
flat angles C4'-P-C4' energy: -38.420
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -52.761
Dist. restrs. and SS energy: 0.643 (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: 4
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -617.963985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.963985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.111333 (E_RNA)
where:
Base-Base interactions energy: -451.197
where: short stacking energy: -174.722
Base-Backbone interact. energy: -1.333
local terms energy: -165.580769
where:
bonds (distance) C4'-P energy: -34.077
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -36.618
flat angles P-C4'-P energy: -19.985
tors. eta vs tors. theta energy: -45.107
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -724.447066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.447066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.870563 (E_RNA)
where:
Base-Base interactions energy: -515.922
where: short stacking energy: -204.831
Base-Backbone interact. energy: -3.323
local terms energy: -205.625521
where:
bonds (distance) C4'-P energy: -36.776
bonds (distance) P-C4' energy: -39.859
flat angles C4'-P-C4' energy: -43.666
flat angles P-C4'-P energy: -29.793
tors. eta vs tors. theta energy: -55.531
Dist. restrs. and SS energy: 0.423 (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: 5
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -698.821488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.821488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.202756 (E_RNA)
where:
Base-Base interactions energy: -499.408
where: short stacking energy: -209.339
Base-Backbone interact. energy: -0.805
local terms energy: -198.989685
where:
bonds (distance) C4'-P energy: -36.146
bonds (distance) P-C4' energy: -30.764
flat angles C4'-P-C4' energy: -45.162
flat angles P-C4'-P energy: -30.242
tors. eta vs tors. theta energy: -56.675
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -700.042420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.042420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.414289 (E_RNA)
where:
Base-Base interactions energy: -493.306
where: short stacking energy: -201.992
Base-Backbone interact. energy: -0.518
local terms energy: -206.589450
where:
bonds (distance) C4'-P energy: -34.909
bonds (distance) P-C4' energy: -39.229
flat angles C4'-P-C4' energy: -42.916
flat angles P-C4'-P energy: -32.347
tors. eta vs tors. theta energy: -57.188
Dist. restrs. and SS energy: 0.372 (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: 6
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -687.871211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.871211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.684758 (E_RNA)
where:
Base-Base interactions energy: -493.800
where: short stacking energy: -197.982
Base-Backbone interact. energy: -0.879
local terms energy: -194.005522
where:
bonds (distance) C4'-P energy: -32.559
bonds (distance) P-C4' energy: -35.392
flat angles C4'-P-C4' energy: -44.342
flat angles P-C4'-P energy: -25.722
tors. eta vs tors. theta energy: -55.991
Dist. restrs. and SS energy: 0.814 (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: 3
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -675.993913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.993913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.343916 (E_RNA)
where:
Base-Base interactions energy: -473.237
where: short stacking energy: -200.455
Base-Backbone interact. energy: -0.212
local terms energy: -202.894305
where:
bonds (distance) C4'-P energy: -37.983
bonds (distance) P-C4' energy: -36.307
flat angles C4'-P-C4' energy: -43.554
flat angles P-C4'-P energy: -29.354
tors. eta vs tors. theta energy: -55.696
Dist. restrs. and SS energy: 0.350 (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: 104
Temperature: 1.150000
Total energy: -647.172321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.172321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.776047 (E_RNA)
where:
Base-Base interactions energy: -458.723
where: short stacking energy: -196.826
Base-Backbone interact. energy: 1.045
local terms energy: -190.098465
where:
bonds (distance) C4'-P energy: -32.686
bonds (distance) P-C4' energy: -39.469
flat angles C4'-P-C4' energy: -39.889
flat angles P-C4'-P energy: -25.458
tors. eta vs tors. theta energy: -52.597
Dist. restrs. and SS energy: 0.604 (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: 2
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -629.304530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.304530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.467956 (E_RNA)
where:
Base-Base interactions energy: -447.849
where: short stacking energy: -185.572
Base-Backbone interact. energy: -0.413
local terms energy: -181.205991
where:
bonds (distance) C4'-P energy: -33.501
bonds (distance) P-C4' energy: -27.245
flat angles C4'-P-C4' energy: -38.855
flat angles P-C4'-P energy: -31.515
tors. eta vs tors. theta energy: -50.090
Dist. restrs. and SS energy: 0.163 (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: 9
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -623.420054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.420054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.854156 (E_RNA)
where:
Base-Base interactions energy: -446.272
where: short stacking energy: -181.463
Base-Backbone interact. energy: -0.630
local terms energy: -176.952302
where:
bonds (distance) C4'-P energy: -32.319
bonds (distance) P-C4' energy: -32.738
flat angles C4'-P-C4' energy: -34.033
flat angles P-C4'-P energy: -24.462
tors. eta vs tors. theta energy: -53.401
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -626.404105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.404105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.866491 (E_RNA)
where:
Base-Base interactions energy: -456.498
where: short stacking energy: -190.670
Base-Backbone interact. energy: -0.412
local terms energy: -169.957402
where:
bonds (distance) C4'-P energy: -31.495
bonds (distance) P-C4' energy: -24.376
flat angles C4'-P-C4' energy: -40.023
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -49.417
Dist. restrs. and SS energy: 0.462 (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: 10
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -600.813601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.813601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.182734 (E_RNA)
where:
Base-Base interactions energy: -440.143
where: short stacking energy: -175.050
Base-Backbone interact. energy: -0.673
local terms energy: -160.366297
where:
bonds (distance) C4'-P energy: -27.001
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -38.101
flat angles P-C4'-P energy: -25.084
tors. eta vs tors. theta energy: -48.279
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -741.460739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.460739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.977788 (E_RNA)
where:
Base-Base interactions energy: -531.480
where: short stacking energy: -220.147
Base-Backbone interact. energy: -0.669
local terms energy: -209.828975
where:
bonds (distance) C4'-P energy: -37.114
bonds (distance) P-C4' energy: -40.709
flat angles C4'-P-C4' energy: -42.897
flat angles P-C4'-P energy: -31.329
tors. eta vs tors. theta energy: -57.781
Dist. restrs. and SS energy: 0.517 (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: 1
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -705.838756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.838756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.010550 (E_RNA)
where:
Base-Base interactions energy: -495.025
where: short stacking energy: -209.159
Base-Backbone interact. energy: -0.664
local terms energy: -210.320973
where:
bonds (distance) C4'-P energy: -34.990
bonds (distance) P-C4' energy: -38.850
flat angles C4'-P-C4' energy: -45.260
flat angles P-C4'-P energy: -29.405
tors. eta vs tors. theta energy: -61.816
Dist. restrs. and SS energy: 0.172 (S_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: 105
Temperature: 1.000000
Total energy: -688.503949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.503949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.329069 (E_RNA)
where:
Base-Base interactions energy: -487.430
where: short stacking energy: -200.486
Base-Backbone interact. energy: 0.081
local terms energy: -201.979696
where:
bonds (distance) C4'-P energy: -34.447
bonds (distance) P-C4' energy: -34.303
flat angles C4'-P-C4' energy: -45.473
flat angles P-C4'-P energy: -28.347
tors. eta vs tors. theta energy: -59.410
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: 4, replica: 3
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -683.027757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.027757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.779054 (E_RNA)
where:
Base-Base interactions energy: -479.142
where: short stacking energy: -209.861
Base-Backbone interact. energy: -0.822
local terms energy: -203.815381
where:
bonds (distance) C4'-P energy: -39.851
bonds (distance) P-C4' energy: -35.747
flat angles C4'-P-C4' energy: -41.444
flat angles P-C4'-P energy: -30.741
tors. eta vs tors. theta energy: -56.031
Dist. restrs. and SS energy: 0.751 (S_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: -677.953371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.953371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.244845 (E_RNA)
where:
Base-Base interactions energy: -486.171
where: short stacking energy: -197.188
Base-Backbone interact. energy: -0.015
local terms energy: -192.058091
where:
bonds (distance) C4'-P energy: -33.043
bonds (distance) P-C4' energy: -32.983
flat angles C4'-P-C4' energy: -42.958
flat angles P-C4'-P energy: -31.350
tors. eta vs tors. theta energy: -51.725
Dist. restrs. and SS energy: 0.291 (S_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: 105
Temperature: 1.150000
Total energy: -645.979472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.979472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.506940 (E_RNA)
where:
Base-Base interactions energy: -460.116
where: short stacking energy: -194.747
Base-Backbone interact. energy: -0.258
local terms energy: -187.132962
where:
bonds (distance) C4'-P energy: -33.291
bonds (distance) P-C4' energy: -33.025
flat angles C4'-P-C4' energy: -38.446
flat angles P-C4'-P energy: -29.285
tors. eta vs tors. theta energy: -53.085
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -658.227732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.227732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.319706 (E_RNA)
where:
Base-Base interactions energy: -468.892
where: short stacking energy: -188.915
Base-Backbone interact. energy: -0.300
local terms energy: -189.127978
where:
bonds (distance) C4'-P energy: -36.259
bonds (distance) P-C4' energy: -33.966
flat angles C4'-P-C4' energy: -38.311
flat angles P-C4'-P energy: -28.324
tors. eta vs tors. theta energy: -52.268
Dist. restrs. and SS energy: 0.092 (S_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: 105
Temperature: 1.250000
Total energy: -615.507764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.507764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.958316 (E_RNA)
where:
Base-Base interactions energy: -442.593
where: short stacking energy: -168.649
Base-Backbone interact. energy: 0.509
local terms energy: -173.873573
where:
bonds (distance) C4'-P energy: -29.672
bonds (distance) P-C4' energy: -33.615
flat angles C4'-P-C4' energy: -40.529
flat angles P-C4'-P energy: -24.955
tors. eta vs tors. theta energy: -45.103
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -589.090706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.090706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.112103 (E_RNA)
where:
Base-Base interactions energy: -433.103
where: short stacking energy: -177.721
Base-Backbone interact. energy: -0.193
local terms energy: -156.815292
where:
bonds (distance) C4'-P energy: -21.912
bonds (distance) P-C4' energy: -26.846
flat angles C4'-P-C4' energy: -37.766
flat angles P-C4'-P energy: -22.106
tors. eta vs tors. theta energy: -48.185
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -606.188748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.188748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.307473 (E_RNA)
where:
Base-Base interactions energy: -443.416
where: short stacking energy: -167.857
Base-Backbone interact. energy: 1.454
local terms energy: -164.345521
where:
bonds (distance) C4'-P energy: -25.508
bonds (distance) P-C4' energy: -32.212
flat angles C4'-P-C4' energy: -31.159
flat angles P-C4'-P energy: -21.656
tors. eta vs tors. theta energy: -53.811
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -731.884970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.884970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.033406 (E_RNA)
where:
Base-Base interactions energy: -525.596
where: short stacking energy: -212.107
Base-Backbone interact. energy: -2.497
local terms energy: -203.940395
where:
bonds (distance) C4'-P energy: -35.940
bonds (distance) P-C4' energy: -44.430
flat angles C4'-P-C4' energy: -43.503
flat angles P-C4'-P energy: -26.137
tors. eta vs tors. theta energy: -53.931
Dist. restrs. and SS energy: 0.148 (S_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: 106
Temperature: 0.950000
Total energy: -709.693225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.693225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.981658 (E_RNA)
where:
Base-Base interactions energy: -502.470
where: short stacking energy: -214.724
Base-Backbone interact. energy: -1.002
local terms energy: -206.509049
where:
bonds (distance) C4'-P energy: -37.992
bonds (distance) P-C4' energy: -31.536
flat angles C4'-P-C4' energy: -46.414
flat angles P-C4'-P energy: -29.598
tors. eta vs tors. theta energy: -60.969
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -683.241695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.241695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.418343 (E_RNA)
where:
Base-Base interactions energy: -483.454
where: short stacking energy: -196.773
Base-Backbone interact. energy: -0.188
local terms energy: -199.776296
where:
bonds (distance) C4'-P energy: -40.572
bonds (distance) P-C4' energy: -32.465
flat angles C4'-P-C4' energy: -40.756
flat angles P-C4'-P energy: -33.060
tors. eta vs tors. theta energy: -52.923
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -683.568096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.568096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.997912 (E_RNA)
where:
Base-Base interactions energy: -483.689
where: short stacking energy: -194.918
Base-Backbone interact. energy: -0.907
local terms energy: -199.402314
where:
bonds (distance) C4'-P energy: -37.796
bonds (distance) P-C4' energy: -36.409
flat angles C4'-P-C4' energy: -40.848
flat angles P-C4'-P energy: -29.046
tors. eta vs tors. theta energy: -55.302
Dist. restrs. and SS energy: 0.430 (S_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: 106
Temperature: 1.100000
Total energy: -671.523444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.523444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.035824 (E_RNA)
where:
Base-Base interactions energy: -471.095
where: short stacking energy: -203.097
Base-Backbone interact. energy: -0.118
local terms energy: -200.822940
where:
bonds (distance) C4'-P energy: -38.380
bonds (distance) P-C4' energy: -34.022
flat angles C4'-P-C4' energy: -41.772
flat angles P-C4'-P energy: -26.602
tors. eta vs tors. theta energy: -60.047
Dist. restrs. and SS energy: 0.512 (S_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: 106
Temperature: 1.150000
Total energy: -662.381252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.381252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.937684 (E_RNA)
where:
Base-Base interactions energy: -464.776
where: short stacking energy: -201.724
Base-Backbone interact. energy: 0.040
local terms energy: -198.202032
where:
bonds (distance) C4'-P energy: -34.256
bonds (distance) P-C4' energy: -39.608
flat angles C4'-P-C4' energy: -43.094
flat angles P-C4'-P energy: -29.076
tors. eta vs tors. theta energy: -52.168
Dist. restrs. and SS energy: 0.556 (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: 9
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -632.109476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.109476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.429391 (E_RNA)
where:
Base-Base interactions energy: -460.065
where: short stacking energy: -181.233
Base-Backbone interact. energy: -0.771
local terms energy: -171.593665
where:
bonds (distance) C4'-P energy: -23.355
bonds (distance) P-C4' energy: -29.563
flat angles C4'-P-C4' energy: -40.042
flat angles P-C4'-P energy: -29.128
tors. eta vs tors. theta energy: -49.505
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -619.564678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.564678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.679467 (E_RNA)
where:
Base-Base interactions energy: -447.018
where: short stacking energy: -179.102
Base-Backbone interact. energy: -0.560
local terms energy: -173.101069
where:
bonds (distance) C4'-P energy: -29.251
bonds (distance) P-C4' energy: -31.532
flat angles C4'-P-C4' energy: -34.371
flat angles P-C4'-P energy: -31.708
tors. eta vs tors. theta energy: -46.239
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -614.691141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.691141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.877922 (E_RNA)
where:
Base-Base interactions energy: -441.315
where: short stacking energy: -173.757
Base-Backbone interact. energy: 2.646
local terms energy: -176.208917
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -31.030
flat angles C4'-P-C4' energy: -38.837
flat angles P-C4'-P energy: -30.545
tors. eta vs tors. theta energy: -49.970
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -600.615758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.615758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.066498 (E_RNA)
where:
Base-Base interactions energy: -443.450
where: short stacking energy: -175.757
Base-Backbone interact. energy: 1.331
local terms energy: -158.946845
where:
bonds (distance) C4'-P energy: -15.889
bonds (distance) P-C4' energy: -23.789
flat angles C4'-P-C4' energy: -40.486
flat angles P-C4'-P energy: -29.955
tors. eta vs tors. theta energy: -48.828
Dist. restrs. and SS energy: 0.451 (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: 8
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -725.458468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.458468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.065031 (E_RNA)
where:
Base-Base interactions energy: -531.871
where: short stacking energy: -220.813
Base-Backbone interact. energy: -1.015
local terms energy: -193.178906
where:
bonds (distance) C4'-P energy: -36.479
bonds (distance) P-C4' energy: -38.124
flat angles C4'-P-C4' energy: -38.084
flat angles P-C4'-P energy: -26.419
tors. eta vs tors. theta energy: -54.073
Dist. restrs. and SS energy: 0.607 (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: 1
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -701.729390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.729390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.172283 (E_RNA)
where:
Base-Base interactions energy: -488.967
where: short stacking energy: -199.404
Base-Backbone interact. energy: 2.780
local terms energy: -215.985412
where:
bonds (distance) C4'-P energy: -41.654
bonds (distance) P-C4' energy: -39.538
flat angles C4'-P-C4' energy: -44.953
flat angles P-C4'-P energy: -32.987
tors. eta vs tors. theta energy: -56.852
Dist. restrs. and SS energy: 0.443 (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: 5
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -686.356658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.356658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.544549 (E_RNA)
where:
Base-Base interactions energy: -485.769
where: short stacking energy: -206.181
Base-Backbone interact. energy: -0.935
local terms energy: -199.840168
where:
bonds (distance) C4'-P energy: -30.521
bonds (distance) P-C4' energy: -37.330
flat angles C4'-P-C4' energy: -40.419
flat angles P-C4'-P energy: -32.990
tors. eta vs tors. theta energy: -58.580
Dist. restrs. and SS energy: 0.188 (S_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: 107
Temperature: 1.050000
Total energy: -679.603362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.603362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.041421 (E_RNA)
where:
Base-Base interactions energy: -484.316
where: short stacking energy: -195.794
Base-Backbone interact. energy: -0.339
local terms energy: -195.386637
where:
bonds (distance) C4'-P energy: -35.585
bonds (distance) P-C4' energy: -32.282
flat angles C4'-P-C4' energy: -38.268
flat angles P-C4'-P energy: -31.350
tors. eta vs tors. theta energy: -57.901
Dist. restrs. and SS energy: 0.438 (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: 3
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -652.182257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.182257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.646106 (E_RNA)
where:
Base-Base interactions energy: -473.876
where: short stacking energy: -191.646
Base-Backbone interact. energy: -0.960
local terms energy: -177.810120
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -34.147
flat angles C4'-P-C4' energy: -35.877
flat angles P-C4'-P energy: -27.065
tors. eta vs tors. theta energy: -53.914
Dist. restrs. and SS energy: 0.464 (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: 6
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -670.170235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.170235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.426600 (E_RNA)
where:
Base-Base interactions energy: -477.393
where: short stacking energy: -193.663
Base-Backbone interact. energy: 1.600
local terms energy: -194.633753
where:
bonds (distance) C4'-P energy: -30.288
bonds (distance) P-C4' energy: -36.683
flat angles C4'-P-C4' energy: -42.439
flat angles P-C4'-P energy: -32.648
tors. eta vs tors. theta energy: -52.575
Dist. restrs. and SS energy: 0.256 (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: 9
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -645.265461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.265461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.759051 (E_RNA)
where:
Base-Base interactions energy: -475.159
where: short stacking energy: -186.474
Base-Backbone interact. energy: -0.411
local terms energy: -170.188286
where:
bonds (distance) C4'-P energy: -31.615
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -37.121
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -50.705
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -623.198690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.198690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.271355 (E_RNA)
where:
Base-Base interactions energy: -441.721
where: short stacking energy: -173.975
Base-Backbone interact. energy: -0.131
local terms energy: -182.419826
where:
bonds (distance) C4'-P energy: -32.029
bonds (distance) P-C4' energy: -29.308
flat angles C4'-P-C4' energy: -39.209
flat angles P-C4'-P energy: -30.728
tors. eta vs tors. theta energy: -51.146
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: 9, replica: 4
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -626.010774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.010774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.486269 (E_RNA)
where:
Base-Base interactions energy: -439.397
where: short stacking energy: -180.577
Base-Backbone interact. energy: -0.733
local terms energy: -186.355994
where:
bonds (distance) C4'-P energy: -28.248
bonds (distance) P-C4' energy: -35.266
flat angles C4'-P-C4' energy: -41.981
flat angles P-C4'-P energy: -24.613
tors. eta vs tors. theta energy: -56.248
Dist. restrs. and SS energy: 0.475 (S_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: 107
Temperature: 1.350000
Total energy: -602.720396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.720396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.425521 (E_RNA)
where:
Base-Base interactions energy: -439.016
where: short stacking energy: -182.266
Base-Backbone interact. energy: -0.656
local terms energy: -163.753527
where:
bonds (distance) C4'-P energy: -30.983
bonds (distance) P-C4' energy: -28.205
flat angles C4'-P-C4' energy: -29.116
flat angles P-C4'-P energy: -25.450
tors. eta vs tors. theta energy: -49.998
Dist. restrs. and SS energy: 0.705 (S_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: 108
Temperature: 0.900000
Total energy: -707.747375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.747375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.016813 (E_RNA)
where:
Base-Base interactions energy: -503.383
where: short stacking energy: -206.769
Base-Backbone interact. energy: -1.014
local terms energy: -203.619925
where:
bonds (distance) C4'-P energy: -37.461
bonds (distance) P-C4' energy: -38.910
flat angles C4'-P-C4' energy: -43.691
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -55.943
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -719.321998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.321998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.705608 (E_RNA)
where:
Base-Base interactions energy: -517.525
where: short stacking energy: -214.666
Base-Backbone interact. energy: -1.676
local terms energy: -200.505095
where:
bonds (distance) C4'-P energy: -40.303
bonds (distance) P-C4' energy: -36.991
flat angles C4'-P-C4' energy: -41.836
flat angles P-C4'-P energy: -23.012
tors. eta vs tors. theta energy: -58.363
Dist. restrs. and SS energy: 0.384 (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: 2
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -682.620873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.620873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.843199 (E_RNA)
where:
Base-Base interactions energy: -487.312
where: short stacking energy: -206.443
Base-Backbone interact. energy: -1.028
local terms energy: -194.503097
where:
bonds (distance) C4'-P energy: -35.734
bonds (distance) P-C4' energy: -39.465
flat angles C4'-P-C4' energy: -37.514
flat angles P-C4'-P energy: -27.635
tors. eta vs tors. theta energy: -54.155
Dist. restrs. and SS energy: 0.222 (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: 5
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -674.827340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.827340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.205843 (E_RNA)
where:
Base-Base interactions energy: -481.982
where: short stacking energy: -202.103
Base-Backbone interact. energy: -0.014
local terms energy: -193.209634
where:
bonds (distance) C4'-P energy: -35.501
bonds (distance) P-C4' energy: -34.640
flat angles C4'-P-C4' energy: -37.236
flat angles P-C4'-P energy: -30.284
tors. eta vs tors. theta energy: -55.548
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -649.542731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.542731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.915647 (E_RNA)
where:
Base-Base interactions energy: -468.233
where: short stacking energy: -187.636
Base-Backbone interact. energy: -0.448
local terms energy: -181.234810
where:
bonds (distance) C4'-P energy: -31.001
bonds (distance) P-C4' energy: -38.650
flat angles C4'-P-C4' energy: -35.778
flat angles P-C4'-P energy: -27.740
tors. eta vs tors. theta energy: -48.066
Dist. restrs. and SS energy: 0.373 (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: 3
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -641.128384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.128384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.377061 (E_RNA)
where:
Base-Base interactions energy: -459.934
where: short stacking energy: -183.763
Base-Backbone interact. energy: -0.143
local terms energy: -181.300872
where:
bonds (distance) C4'-P energy: -35.833
bonds (distance) P-C4' energy: -37.959
flat angles C4'-P-C4' energy: -33.649
flat angles P-C4'-P energy: -21.824
tors. eta vs tors. theta energy: -52.036
Dist. restrs. and SS energy: 0.249 (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: 7
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -653.411681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.411681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.766316 (E_RNA)
where:
Base-Base interactions energy: -460.812
where: short stacking energy: -183.777
Base-Backbone interact. energy: -0.802
local terms energy: -192.152806
where:
bonds (distance) C4'-P energy: -32.913
bonds (distance) P-C4' energy: -30.967
flat angles C4'-P-C4' energy: -44.088
flat angles P-C4'-P energy: -30.138
tors. eta vs tors. theta energy: -54.047
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -624.255559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.255559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.848336 (E_RNA)
where:
Base-Base interactions energy: -446.958
where: short stacking energy: -185.455
Base-Backbone interact. energy: -0.368
local terms energy: -177.522200
where:
bonds (distance) C4'-P energy: -25.600
bonds (distance) P-C4' energy: -31.088
flat angles C4'-P-C4' energy: -42.053
flat angles P-C4'-P energy: -24.670
tors. eta vs tors. theta energy: -54.111
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -617.212065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.212065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.769123 (E_RNA)
where:
Base-Base interactions energy: -445.594
where: short stacking energy: -183.889
Base-Backbone interact. energy: 0.879
local terms energy: -173.054421
where:
bonds (distance) C4'-P energy: -39.108
bonds (distance) P-C4' energy: -22.033
flat angles C4'-P-C4' energy: -38.155
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -49.971
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -611.711462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.711462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.724314 (E_RNA)
where:
Base-Base interactions energy: -443.111
where: short stacking energy: -172.283
Base-Backbone interact. energy: 0.225
local terms energy: -169.838302
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -34.037
flat angles C4'-P-C4' energy: -36.668
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -46.507
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -713.340832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.340832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.541057 (E_RNA)
where:
Base-Base interactions energy: -509.092
where: short stacking energy: -215.241
Base-Backbone interact. energy: -0.405
local terms energy: -204.044254
where:
bonds (distance) C4'-P energy: -35.612
bonds (distance) P-C4' energy: -38.544
flat angles C4'-P-C4' energy: -45.451
flat angles P-C4'-P energy: -26.085
tors. eta vs tors. theta energy: -58.353
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -700.268476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.268476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.534986 (E_RNA)
where:
Base-Base interactions energy: -498.070
where: short stacking energy: -210.126
Base-Backbone interact. energy: -0.681
local terms energy: -201.783901
where:
bonds (distance) C4'-P energy: -38.818
bonds (distance) P-C4' energy: -37.994
flat angles C4'-P-C4' energy: -37.679
flat angles P-C4'-P energy: -30.490
tors. eta vs tors. theta energy: -56.802
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -708.604599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.604599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.933444 (E_RNA)
where:
Base-Base interactions energy: -506.865
where: short stacking energy: -201.496
Base-Backbone interact. energy: -1.082
local terms energy: -200.986753
where:
bonds (distance) C4'-P energy: -34.610
bonds (distance) P-C4' energy: -36.123
flat angles C4'-P-C4' energy: -43.381
flat angles P-C4'-P energy: -32.480
tors. eta vs tors. theta energy: -54.392
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -666.367388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.367388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.924313 (E_RNA)
where:
Base-Base interactions energy: -468.512
where: short stacking energy: -198.643
Base-Backbone interact. energy: 0.245
local terms energy: -198.656961
where:
bonds (distance) C4'-P energy: -32.266
bonds (distance) P-C4' energy: -40.057
flat angles C4'-P-C4' energy: -37.857
flat angles P-C4'-P energy: -35.079
tors. eta vs tors. theta energy: -53.398
Dist. restrs. and SS energy: 0.557 (S_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: 109
Temperature: 1.100000
Total energy: -674.792525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.792525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.966316 (E_RNA)
where:
Base-Base interactions energy: -474.530
where: short stacking energy: -192.854
Base-Backbone interact. energy: -0.188
local terms energy: -200.248290
where:
bonds (distance) C4'-P energy: -34.790
bonds (distance) P-C4' energy: -33.805
flat angles C4'-P-C4' energy: -43.960
flat angles P-C4'-P energy: -32.775
tors. eta vs tors. theta energy: -54.918
Dist. restrs. and SS energy: 0.174 (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: 7
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -655.431532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.431532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.701648 (E_RNA)
where:
Base-Base interactions energy: -466.901
where: short stacking energy: -195.303
Base-Backbone interact. energy: -0.221
local terms energy: -188.579624
where:
bonds (distance) C4'-P energy: -35.061
bonds (distance) P-C4' energy: -38.899
flat angles C4'-P-C4' energy: -39.085
flat angles P-C4'-P energy: -20.958
tors. eta vs tors. theta energy: -54.578
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -642.249460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.249460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.839257 (E_RNA)
where:
Base-Base interactions energy: -462.126
where: short stacking energy: -193.976
Base-Backbone interact. energy: -0.564
local terms energy: -180.148801
where:
bonds (distance) C4'-P energy: -24.713
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -39.926
flat angles P-C4'-P energy: -29.441
tors. eta vs tors. theta energy: -54.191
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -623.645559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.645559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.883604 (E_RNA)
where:
Base-Base interactions energy: -451.660
where: short stacking energy: -180.083
Base-Backbone interact. energy: -0.609
local terms energy: -171.615024
where:
bonds (distance) C4'-P energy: -31.643
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -40.911
flat angles P-C4'-P energy: -19.799
tors. eta vs tors. theta energy: -51.720
Dist. restrs. and SS energy: 0.238 (S_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: 109
Temperature: 1.300000
Total energy: -616.101506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.101506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.547801 (E_RNA)
where:
Base-Base interactions energy: -458.624
where: short stacking energy: -190.778
Base-Backbone interact. energy: -0.187
local terms energy: -157.737289
where:
bonds (distance) C4'-P energy: -31.235
bonds (distance) P-C4' energy: -13.136
flat angles C4'-P-C4' energy: -41.261
flat angles P-C4'-P energy: -21.659
tors. eta vs tors. theta energy: -50.446
Dist. restrs. and SS energy: 0.446 (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: 109
Temperature: 1.350000
Total energy: -600.841220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.841220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.635271 (E_RNA)
where:
Base-Base interactions energy: -436.730
where: short stacking energy: -171.996
Base-Backbone interact. energy: -0.101
local terms energy: -164.804784
where:
bonds (distance) C4'-P energy: -37.663
bonds (distance) P-C4' energy: -33.709
flat angles C4'-P-C4' energy: -31.457
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -42.665
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -709.413241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.413241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.975167 (E_RNA)
where:
Base-Base interactions energy: -496.550
where: short stacking energy: -206.725
Base-Backbone interact. energy: -0.150
local terms energy: -213.275062
where:
bonds (distance) C4'-P energy: -34.192
bonds (distance) P-C4' energy: -43.276
flat angles C4'-P-C4' energy: -41.071
flat angles P-C4'-P energy: -34.847
tors. eta vs tors. theta energy: -59.889
Dist. restrs. and SS energy: 0.562 (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: 1
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -704.155218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.155218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.415508 (E_RNA)
where:
Base-Base interactions energy: -497.649
where: short stacking energy: -207.356
Base-Backbone interact. energy: -0.415
local terms energy: -206.351161
where:
bonds (distance) C4'-P energy: -36.383
bonds (distance) P-C4' energy: -37.185
flat angles C4'-P-C4' energy: -43.374
flat angles P-C4'-P energy: -28.766
tors. eta vs tors. theta energy: -60.643
Dist. restrs. and SS energy: 0.260 (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: 8
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -705.580391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.580391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.198562 (E_RNA)
where:
Base-Base interactions energy: -515.461
where: short stacking energy: -208.325
Base-Backbone interact. energy: -1.037
local terms energy: -189.700454
where:
bonds (distance) C4'-P energy: -37.643
bonds (distance) P-C4' energy: -36.214
flat angles C4'-P-C4' energy: -34.345
flat angles P-C4'-P energy: -25.635
tors. eta vs tors. theta energy: -55.863
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -672.722742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.722742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.937271 (E_RNA)
where:
Base-Base interactions energy: -485.287
where: short stacking energy: -206.664
Base-Backbone interact. energy: -0.391
local terms energy: -187.259433
where:
bonds (distance) C4'-P energy: -36.533
bonds (distance) P-C4' energy: -32.103
flat angles C4'-P-C4' energy: -40.271
flat angles P-C4'-P energy: -27.721
tors. eta vs tors. theta energy: -50.631
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -667.762387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.762387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.095651 (E_RNA)
where:
Base-Base interactions energy: -473.925
where: short stacking energy: -194.816
Base-Backbone interact. energy: -1.488
local terms energy: -192.682626
where:
bonds (distance) C4'-P energy: -36.802
bonds (distance) P-C4' energy: -33.543
flat angles C4'-P-C4' energy: -40.780
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -56.601
Dist. restrs. and SS energy: 0.333 (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: 5
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -650.503094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.503094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.728209 (E_RNA)
where:
Base-Base interactions energy: -467.487
where: short stacking energy: -196.225
Base-Backbone interact. energy: -0.676
local terms energy: -182.564907
where:
bonds (distance) C4'-P energy: -34.333
bonds (distance) P-C4' energy: -39.682
flat angles C4'-P-C4' energy: -36.951
flat angles P-C4'-P energy: -22.025
tors. eta vs tors. theta energy: -49.573
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -631.112423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.112423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.311668 (E_RNA)
where:
Base-Base interactions energy: -461.146
where: short stacking energy: -186.264
Base-Backbone interact. energy: 1.188
local terms energy: -171.354089
where:
bonds (distance) C4'-P energy: -27.510
bonds (distance) P-C4' energy: -32.191
flat angles C4'-P-C4' energy: -32.351
flat angles P-C4'-P energy: -29.445
tors. eta vs tors. theta energy: -49.857
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -625.821034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.821034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.987052 (E_RNA)
where:
Base-Base interactions energy: -453.546
where: short stacking energy: -173.966
Base-Backbone interact. energy: -0.404
local terms energy: -172.037707
where:
bonds (distance) C4'-P energy: -28.515
bonds (distance) P-C4' energy: -27.859
flat angles C4'-P-C4' energy: -33.164
flat angles P-C4'-P energy: -33.329
tors. eta vs tors. theta energy: -49.171
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -600.736476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.736476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.969669 (E_RNA)
where:
Base-Base interactions energy: -429.061
where: short stacking energy: -167.745
Base-Backbone interact. energy: -0.846
local terms energy: -171.062530
where:
bonds (distance) C4'-P energy: -36.649
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -29.253
flat angles P-C4'-P energy: -26.133
tors. eta vs tors. theta energy: -48.142
Dist. restrs. and SS energy: 0.233 (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: 10
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -603.951374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.951374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.048140 (E_RNA)
where:
Base-Base interactions energy: -431.231
where: short stacking energy: -170.387
Base-Backbone interact. energy: -2.199
local terms energy: -171.618194
where:
bonds (distance) C4'-P energy: -28.589
bonds (distance) P-C4' energy: -33.958
flat angles C4'-P-C4' energy: -36.726
flat angles P-C4'-P energy: -23.734
tors. eta vs tors. theta energy: -48.610
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -719.522933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.522933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.703738 (E_RNA)
where:
Base-Base interactions energy: -507.668
where: short stacking energy: -218.627
Base-Backbone interact. energy: -0.282
local terms energy: -211.753345
where:
bonds (distance) C4'-P energy: -38.529
bonds (distance) P-C4' energy: -40.807
flat angles C4'-P-C4' energy: -39.236
flat angles P-C4'-P energy: -30.629
tors. eta vs tors. theta energy: -62.553
Dist. restrs. and SS energy: 0.181 (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: 8
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -701.261799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.261799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.687995 (E_RNA)
where:
Base-Base interactions energy: -509.682
where: short stacking energy: -202.535
Base-Backbone interact. energy: -2.320
local terms energy: -189.686748
where:
bonds (distance) C4'-P energy: -33.370
bonds (distance) P-C4' energy: -38.248
flat angles C4'-P-C4' energy: -42.615
flat angles P-C4'-P energy: -17.878
tors. eta vs tors. theta energy: -57.575
Dist. restrs. and SS energy: 0.426 (S_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: 111
Temperature: 1.000000
Total energy: -693.897697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.897697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.151392 (E_RNA)
where:
Base-Base interactions energy: -489.795
where: short stacking energy: -204.580
Base-Backbone interact. energy: -0.071
local terms energy: -204.285234
where:
bonds (distance) C4'-P energy: -31.190
bonds (distance) P-C4' energy: -39.720
flat angles C4'-P-C4' energy: -43.201
flat angles P-C4'-P energy: -30.115
tors. eta vs tors. theta energy: -60.060
Dist. restrs. and SS energy: 0.254 (S_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: -694.558440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.558440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.785800 (E_RNA)
where:
Base-Base interactions energy: -483.392
where: short stacking energy: -212.946
Base-Backbone interact. energy: -0.986
local terms energy: -210.408226
where:
bonds (distance) C4'-P energy: -41.304
bonds (distance) P-C4' energy: -39.340
flat angles C4'-P-C4' energy: -40.148
flat angles P-C4'-P energy: -28.785
tors. eta vs tors. theta energy: -60.831
Dist. restrs. and SS energy: 0.227 (S_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: 111
Temperature: 1.100000
Total energy: -674.977152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.977152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.329664 (E_RNA)
where:
Base-Base interactions energy: -481.476
where: short stacking energy: -193.904
Base-Backbone interact. energy: -0.456
local terms energy: -193.396827
where:
bonds (distance) C4'-P energy: -34.910
bonds (distance) P-C4' energy: -36.375
flat angles C4'-P-C4' energy: -44.320
flat angles P-C4'-P energy: -27.614
tors. eta vs tors. theta energy: -50.178
Dist. restrs. and SS energy: 0.353 (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: 5
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -660.558853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.558853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.925492 (E_RNA)
where:
Base-Base interactions energy: -467.461
where: short stacking energy: -193.049
Base-Backbone interact. energy: -0.847
local terms energy: -192.617592
where:
bonds (distance) C4'-P energy: -37.889
bonds (distance) P-C4' energy: -32.555
flat angles C4'-P-C4' energy: -38.949
flat angles P-C4'-P energy: -26.733
tors. eta vs tors. theta energy: -56.492
Dist. restrs. and SS energy: 0.367 (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: 4
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -641.008127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.008127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.531278 (E_RNA)
where:
Base-Base interactions energy: -454.346
where: short stacking energy: -186.754
Base-Backbone interact. energy: -1.834
local terms energy: -185.351847
where:
bonds (distance) C4'-P energy: -26.371
bonds (distance) P-C4' energy: -38.499
flat angles C4'-P-C4' energy: -39.835
flat angles P-C4'-P energy: -28.052
tors. eta vs tors. theta energy: -52.595
Dist. restrs. and SS energy: 0.523 (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: 9
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -631.106560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.106560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.527494 (E_RNA)
where:
Base-Base interactions energy: -465.116
where: short stacking energy: -192.784
Base-Backbone interact. energy: 0.564
local terms energy: -166.975739
where:
bonds (distance) C4'-P energy: -32.450
bonds (distance) P-C4' energy: -23.203
flat angles C4'-P-C4' energy: -42.177
flat angles P-C4'-P energy: -16.432
tors. eta vs tors. theta energy: -52.714
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -612.885289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.885289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.558545 (E_RNA)
where:
Base-Base interactions energy: -441.067
where: short stacking energy: -170.806
Base-Backbone interact. energy: -0.122
local terms energy: -172.369510
where:
bonds (distance) C4'-P energy: -29.184
bonds (distance) P-C4' energy: -31.173
flat angles C4'-P-C4' energy: -38.366
flat angles P-C4'-P energy: -20.320
tors. eta vs tors. theta energy: -53.327
Dist. restrs. and SS energy: 0.673 (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: 10
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -605.117632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.117632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.427926 (E_RNA)
where:
Base-Base interactions energy: -442.447
where: short stacking energy: -179.366
Base-Backbone interact. energy: 0.816
local terms energy: -163.796438
where:
bonds (distance) C4'-P energy: -31.042
bonds (distance) P-C4' energy: -27.776
flat angles C4'-P-C4' energy: -34.329
flat angles P-C4'-P energy: -24.384
tors. eta vs tors. theta energy: -46.265
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -716.594904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.594904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.728619 (E_RNA)
where:
Base-Base interactions energy: -523.057
where: short stacking energy: -211.810
Base-Backbone interact. energy: -1.320
local terms energy: -192.352190
where:
bonds (distance) C4'-P energy: -36.119
bonds (distance) P-C4' energy: -37.020
flat angles C4'-P-C4' energy: -35.325
flat angles P-C4'-P energy: -26.789
tors. eta vs tors. theta energy: -57.099
Dist. restrs. and SS energy: 0.134 (S_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: 112
Temperature: 0.950000
Total energy: -698.324828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.324828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.448118 (E_RNA)
where:
Base-Base interactions energy: -498.978
where: short stacking energy: -211.783
Base-Backbone interact. energy: -0.124
local terms energy: -199.346385
where:
bonds (distance) C4'-P energy: -33.212
bonds (distance) P-C4' energy: -39.088
flat angles C4'-P-C4' energy: -42.805
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -60.769
Dist. restrs. and SS energy: 0.123 (S_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: 112
Temperature: 1.000000
Total energy: -695.948716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.948716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.293855 (E_RNA)
where:
Base-Base interactions energy: -494.409
where: short stacking energy: -215.370
Base-Backbone interact. energy: -0.551
local terms energy: -201.333702
where:
bonds (distance) C4'-P energy: -26.687
bonds (distance) P-C4' energy: -35.144
flat angles C4'-P-C4' energy: -47.827
flat angles P-C4'-P energy: -30.861
tors. eta vs tors. theta energy: -60.816
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -708.161781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.161781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.695772 (E_RNA)
where:
Base-Base interactions energy: -514.162
where: short stacking energy: -214.911
Base-Backbone interact. energy: -1.427
local terms energy: -193.106444
where:
bonds (distance) C4'-P energy: -39.433
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -43.386
flat angles P-C4'-P energy: -27.429
tors. eta vs tors. theta energy: -54.424
Dist. restrs. and SS energy: 0.534 (S_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: -670.322445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.322445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.715206 (E_RNA)
where:
Base-Base interactions energy: -479.361
where: short stacking energy: -200.247
Base-Backbone interact. energy: 1.193
local terms energy: -192.547299
where:
bonds (distance) C4'-P energy: -31.994
bonds (distance) P-C4' energy: -39.010
flat angles C4'-P-C4' energy: -41.998
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -55.697
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -665.800237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.800237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.082462 (E_RNA)
where:
Base-Base interactions energy: -469.272
where: short stacking energy: -194.592
Base-Backbone interact. energy: 2.646
local terms energy: -199.456883
where:
bonds (distance) C4'-P energy: -38.125
bonds (distance) P-C4' energy: -36.241
flat angles C4'-P-C4' energy: -40.288
flat angles P-C4'-P energy: -30.674
tors. eta vs tors. theta energy: -54.127
Dist. restrs. and SS energy: 0.282 (S_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: 112
Temperature: 1.200000
Total energy: -640.169855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.169855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.748232 (E_RNA)
where:
Base-Base interactions energy: -455.843
where: short stacking energy: -190.684
Base-Backbone interact. energy: -0.713
local terms energy: -184.192596
where:
bonds (distance) C4'-P energy: -32.493
bonds (distance) P-C4' energy: -32.533
flat angles C4'-P-C4' energy: -39.481
flat angles P-C4'-P energy: -28.169
tors. eta vs tors. theta energy: -51.517
Dist. restrs. and SS energy: 0.578 (S_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: 112
Temperature: 1.250000
Total energy: -627.691745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.691745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.848499 (E_RNA)
where:
Base-Base interactions energy: -454.966
where: short stacking energy: -187.751
Base-Backbone interact. energy: -0.219
local terms energy: -172.663348
where:
bonds (distance) C4'-P energy: -31.790
bonds (distance) P-C4' energy: -29.707
flat angles C4'-P-C4' energy: -36.308
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -51.349
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -616.333061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.333061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.696280 (E_RNA)
where:
Base-Base interactions energy: -449.430
where: short stacking energy: -186.627
Base-Backbone interact. energy: -0.681
local terms energy: -166.584993
where:
bonds (distance) C4'-P energy: -32.300
bonds (distance) P-C4' energy: -27.854
flat angles C4'-P-C4' energy: -38.127
flat angles P-C4'-P energy: -18.359
tors. eta vs tors. theta energy: -49.944
Dist. restrs. and SS energy: 0.363 (S_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: 112
Temperature: 1.350000
Total energy: -611.440756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.440756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.610398 (E_RNA)
where:
Base-Base interactions energy: -429.189
where: short stacking energy: -176.197
Base-Backbone interact. energy: -0.151
local terms energy: -183.270004
where:
bonds (distance) C4'-P energy: -35.953
bonds (distance) P-C4' energy: -36.229
flat angles C4'-P-C4' energy: -40.430
flat angles P-C4'-P energy: -23.434
tors. eta vs tors. theta energy: -47.223
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -721.228852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.228852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.333879 (E_RNA)
where:
Base-Base interactions energy: -521.817
where: short stacking energy: -211.016
Base-Backbone interact. energy: 0.216
local terms energy: -199.732975
where:
bonds (distance) C4'-P energy: -45.032
bonds (distance) P-C4' energy: -31.369
flat angles C4'-P-C4' energy: -38.622
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -57.959
Dist. restrs. and SS energy: 0.105 (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: 2
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -701.497782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.497782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.007042 (E_RNA)
where:
Base-Base interactions energy: -502.538
where: short stacking energy: -213.748
Base-Backbone interact. energy: -0.507
local terms energy: -198.962229
where:
bonds (distance) C4'-P energy: -35.321
bonds (distance) P-C4' energy: -36.076
flat angles C4'-P-C4' energy: -43.084
flat angles P-C4'-P energy: -28.347
tors. eta vs tors. theta energy: -56.135
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: 3, replica: 1
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -695.237947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.237947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.613043 (E_RNA)
where:
Base-Base interactions energy: -495.421
where: short stacking energy: -200.787
Base-Backbone interact. energy: -0.875
local terms energy: -199.317604
where:
bonds (distance) C4'-P energy: -35.942
bonds (distance) P-C4' energy: -36.109
flat angles C4'-P-C4' energy: -44.123
flat angles P-C4'-P energy: -28.808
tors. eta vs tors. theta energy: -54.335
Dist. restrs. and SS energy: 0.375 (S_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: 113
Temperature: 1.050000
Total energy: -675.906360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.906360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.128093 (E_RNA)
where:
Base-Base interactions energy: -469.934
where: short stacking energy: -198.737
Base-Backbone interact. energy: -0.020
local terms energy: -206.173695
where:
bonds (distance) C4'-P energy: -43.136
bonds (distance) P-C4' energy: -34.974
flat angles C4'-P-C4' energy: -42.928
flat angles P-C4'-P energy: -28.175
tors. eta vs tors. theta energy: -56.960
Dist. restrs. and SS energy: 0.222 (S_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: -661.429381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.429381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.047404 (E_RNA)
where:
Base-Base interactions energy: -463.673
where: short stacking energy: -200.901
Base-Backbone interact. energy: -0.120
local terms energy: -198.253725
where:
bonds (distance) C4'-P energy: -31.374
bonds (distance) P-C4' energy: -41.067
flat angles C4'-P-C4' energy: -40.451
flat angles P-C4'-P energy: -29.724
tors. eta vs tors. theta energy: -55.638
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -651.626039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.626039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.768282 (E_RNA)
where:
Base-Base interactions energy: -474.794
where: short stacking energy: -194.596
Base-Backbone interact. energy: -0.765
local terms energy: -176.208603
where:
bonds (distance) C4'-P energy: -27.549
bonds (distance) P-C4' energy: -32.373
flat angles C4'-P-C4' energy: -37.314
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -56.008
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -625.821003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.821003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.288482 (E_RNA)
where:
Base-Base interactions energy: -457.309
where: short stacking energy: -183.109
Base-Backbone interact. energy: -0.435
local terms energy: -168.544817
where:
bonds (distance) C4'-P energy: -28.504
bonds (distance) P-C4' energy: -27.607
flat angles C4'-P-C4' energy: -44.128
flat angles P-C4'-P energy: -17.608
tors. eta vs tors. theta energy: -50.698
Dist. restrs. and SS energy: 0.467 (S_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: 113
Temperature: 1.250000
Total energy: -634.111296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.111296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.106434 (E_RNA)
where:
Base-Base interactions energy: -446.683
where: short stacking energy: -180.473
Base-Backbone interact. energy: -0.220
local terms energy: -188.202662
where:
bonds (distance) C4'-P energy: -34.784
bonds (distance) P-C4' energy: -30.575
flat angles C4'-P-C4' energy: -37.834
flat angles P-C4'-P energy: -33.631
tors. eta vs tors. theta energy: -51.379
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -602.214069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.214069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.671597 (E_RNA)
where:
Base-Base interactions energy: -433.153
where: short stacking energy: -166.849
Base-Backbone interact. energy: 0.294
local terms energy: -169.812590
where:
bonds (distance) C4'-P energy: -25.259
bonds (distance) P-C4' energy: -37.680
flat angles C4'-P-C4' energy: -33.775
flat angles P-C4'-P energy: -27.174
tors. eta vs tors. theta energy: -45.925
Dist. restrs. and SS energy: 0.458 (S_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: 113
Temperature: 1.350000
Total energy: -603.713296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.713296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.109501 (E_RNA)
where:
Base-Base interactions energy: -443.118
where: short stacking energy: -177.743
Base-Backbone interact. energy: -0.600
local terms energy: -160.390726
where:
bonds (distance) C4'-P energy: -24.715
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -37.012
flat angles P-C4'-P energy: -23.159
tors. eta vs tors. theta energy: -50.590
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -732.772863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.772863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.948229 (E_RNA)
where:
Base-Base interactions energy: -515.749
where: short stacking energy: -207.311
Base-Backbone interact. energy: -0.150
local terms energy: -217.049032
where:
bonds (distance) C4'-P energy: -38.859
bonds (distance) P-C4' energy: -39.577
flat angles C4'-P-C4' energy: -46.208
flat angles P-C4'-P energy: -33.787
tors. eta vs tors. theta energy: -58.618
Dist. restrs. and SS energy: 0.175 (S_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: 114
Temperature: 0.950000
Total energy: -702.340853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.340853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.561078 (E_RNA)
where:
Base-Base interactions energy: -512.673
where: short stacking energy: -205.625
Base-Backbone interact. energy: -0.844
local terms energy: -189.043686
where:
bonds (distance) C4'-P energy: -35.495
bonds (distance) P-C4' energy: -31.600
flat angles C4'-P-C4' energy: -43.902
flat angles P-C4'-P energy: -23.893
tors. eta vs tors. theta energy: -54.154
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -690.276510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.276510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.598829 (E_RNA)
where:
Base-Base interactions energy: -501.323
where: short stacking energy: -211.928
Base-Backbone interact. energy: -0.181
local terms energy: -189.094656
where:
bonds (distance) C4'-P energy: -33.473
bonds (distance) P-C4' energy: -35.669
flat angles C4'-P-C4' energy: -36.228
flat angles P-C4'-P energy: -27.806
tors. eta vs tors. theta energy: -55.918
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -679.936218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.936218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.447492 (E_RNA)
where:
Base-Base interactions energy: -493.593
where: short stacking energy: -202.122
Base-Backbone interact. energy: -1.065
local terms energy: -185.789152
where:
bonds (distance) C4'-P energy: -35.072
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -41.356
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -55.933
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -674.201599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.201599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.466626 (E_RNA)
where:
Base-Base interactions energy: -483.085
where: short stacking energy: -205.244
Base-Backbone interact. energy: 0.785
local terms energy: -192.166672
where:
bonds (distance) C4'-P energy: -29.751
bonds (distance) P-C4' energy: -35.780
flat angles C4'-P-C4' energy: -37.242
flat angles P-C4'-P energy: -29.716
tors. eta vs tors. theta energy: -59.677
Dist. restrs. and SS energy: 0.265 (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: 5
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -640.140325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.140325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.413456 (E_RNA)
where:
Base-Base interactions energy: -461.464
where: short stacking energy: -193.376
Base-Backbone interact. energy: -0.252
local terms energy: -178.698230
where:
bonds (distance) C4'-P energy: -33.248
bonds (distance) P-C4' energy: -37.578
flat angles C4'-P-C4' energy: -38.630
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -44.914
Dist. restrs. and SS energy: 0.273 (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: 3
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -636.809160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.809160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.949383 (E_RNA)
where:
Base-Base interactions energy: -462.271
where: short stacking energy: -181.314
Base-Backbone interact. energy: 1.767
local terms energy: -176.445232
where:
bonds (distance) C4'-P energy: -33.556
bonds (distance) P-C4' energy: -32.155
flat angles C4'-P-C4' energy: -37.169
flat angles P-C4'-P energy: -28.046
tors. eta vs tors. theta energy: -45.520
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -638.098818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.098818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.291771 (E_RNA)
where:
Base-Base interactions energy: -454.844
where: short stacking energy: -187.578
Base-Backbone interact. energy: -0.331
local terms energy: -183.115977
where:
bonds (distance) C4'-P energy: -36.953
bonds (distance) P-C4' energy: -22.267
flat angles C4'-P-C4' energy: -43.809
flat angles P-C4'-P energy: -31.609
tors. eta vs tors. theta energy: -48.478
Dist. restrs. and SS energy: 0.193 (S_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: 114
Temperature: 1.300000
Total energy: -612.182962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.182962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.887180 (E_RNA)
where:
Base-Base interactions energy: -440.912
where: short stacking energy: -186.285
Base-Backbone interact. energy: -0.121
local terms energy: -171.853928
where:
bonds (distance) C4'-P energy: -21.108
bonds (distance) P-C4' energy: -31.765
flat angles C4'-P-C4' energy: -40.510
flat angles P-C4'-P energy: -27.473
tors. eta vs tors. theta energy: -50.999
Dist. restrs. and SS energy: 0.704 (S_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: 114
Temperature: 1.350000
Total energy: -605.990931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.990931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.235712 (E_RNA)
where:
Base-Base interactions energy: -444.808
where: short stacking energy: -172.273
Base-Backbone interact. energy: -0.393
local terms energy: -161.034274
where:
bonds (distance) C4'-P energy: -26.769
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -34.985
flat angles P-C4'-P energy: -23.281
tors. eta vs tors. theta energy: -48.748
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -713.364101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.364101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.055387 (E_RNA)
where:
Base-Base interactions energy: -497.669
where: short stacking energy: -201.590
Base-Backbone interact. energy: -0.387
local terms energy: -215.999604
where:
bonds (distance) C4'-P energy: -37.162
bonds (distance) P-C4' energy: -42.015
flat angles C4'-P-C4' energy: -43.329
flat angles P-C4'-P energy: -33.922
tors. eta vs tors. theta energy: -59.573
Dist. restrs. and SS energy: 0.691 (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: 1
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -702.304998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.304998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.438164 (E_RNA)
where:
Base-Base interactions energy: -496.262
where: short stacking energy: -211.121
Base-Backbone interact. energy: -1.585
local terms energy: -204.591590
where:
bonds (distance) C4'-P energy: -43.968
bonds (distance) P-C4' energy: -33.344
flat angles C4'-P-C4' energy: -37.432
flat angles P-C4'-P energy: -31.369
tors. eta vs tors. theta energy: -58.478
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -697.342959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.342959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.839558 (E_RNA)
where:
Base-Base interactions energy: -502.258
where: short stacking energy: -198.115
Base-Backbone interact. energy: -0.289
local terms energy: -195.292295
where:
bonds (distance) C4'-P energy: -38.238
bonds (distance) P-C4' energy: -37.415
flat angles C4'-P-C4' energy: -39.697
flat angles P-C4'-P energy: -22.348
tors. eta vs tors. theta energy: -57.594
Dist. restrs. and SS energy: 0.497 (S_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: -681.762048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.762048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.086638 (E_RNA)
where:
Base-Base interactions energy: -491.610
where: short stacking energy: -209.582
Base-Backbone interact. energy: -0.228
local terms energy: -190.248899
where:
bonds (distance) C4'-P energy: -29.257
bonds (distance) P-C4' energy: -38.058
flat angles C4'-P-C4' energy: -38.830
flat angles P-C4'-P energy: -27.365
tors. eta vs tors. theta energy: -56.738
Dist. restrs. and SS energy: 0.325 (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: 9
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -665.376868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.376868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.714090 (E_RNA)
where:
Base-Base interactions energy: -464.373
where: short stacking energy: -195.294
Base-Backbone interact. energy: -0.028
local terms energy: -201.312491
where:
bonds (distance) C4'-P energy: -32.789
bonds (distance) P-C4' energy: -39.046
flat angles C4'-P-C4' energy: -43.903
flat angles P-C4'-P energy: -30.584
tors. eta vs tors. theta energy: -54.991
Dist. restrs. and SS energy: 0.337 (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: 5
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -649.753804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.753804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.909918 (E_RNA)
where:
Base-Base interactions energy: -469.364
where: short stacking energy: -194.125
Base-Backbone interact. energy: -0.073
local terms energy: -180.473342
where:
bonds (distance) C4'-P energy: -35.079
bonds (distance) P-C4' energy: -28.400
flat angles C4'-P-C4' energy: -38.869
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -54.587
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -640.937861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.937861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.327857 (E_RNA)
where:
Base-Base interactions energy: -463.627
where: short stacking energy: -194.057
Base-Backbone interact. energy: -0.326
local terms energy: -177.375085
where:
bonds (distance) C4'-P energy: -30.755
bonds (distance) P-C4' energy: -34.198
flat angles C4'-P-C4' energy: -37.821
flat angles P-C4'-P energy: -22.770
tors. eta vs tors. theta energy: -51.831
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -627.158013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.158013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.432732 (E_RNA)
where:
Base-Base interactions energy: -452.876
where: short stacking energy: -184.369
Base-Backbone interact. energy: -1.183
local terms energy: -173.373776
where:
bonds (distance) C4'-P energy: -32.018
bonds (distance) P-C4' energy: -27.747
flat angles C4'-P-C4' energy: -40.624
flat angles P-C4'-P energy: -22.611
tors. eta vs tors. theta energy: -50.374
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -613.809336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.809336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.540831 (E_RNA)
where:
Base-Base interactions energy: -439.280
where: short stacking energy: -187.728
Base-Backbone interact. energy: -1.350
local terms energy: -173.911617
where:
bonds (distance) C4'-P energy: -32.868
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -37.093
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -53.012
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -607.066391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.066391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.694878 (E_RNA)
where:
Base-Base interactions energy: -443.716
where: short stacking energy: -174.224
Base-Backbone interact. energy: -1.228
local terms energy: -162.751465
where:
bonds (distance) C4'-P energy: -22.523
bonds (distance) P-C4' energy: -36.769
flat angles C4'-P-C4' energy: -31.948
flat angles P-C4'-P energy: -26.656
tors. eta vs tors. theta energy: -44.855
Dist. restrs. and SS energy: 0.628 (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: 1
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -727.437003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.437003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.867890 (E_RNA)
where:
Base-Base interactions energy: -513.182
where: short stacking energy: -216.540
Base-Backbone interact. energy: 0.376
local terms energy: -215.061754
where:
bonds (distance) C4'-P energy: -36.434
bonds (distance) P-C4' energy: -42.213
flat angles C4'-P-C4' energy: -44.098
flat angles P-C4'-P energy: -32.266
tors. eta vs tors. theta energy: -60.051
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -715.272351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.272351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.562373 (E_RNA)
where:
Base-Base interactions energy: -511.860
where: short stacking energy: -213.259
Base-Backbone interact. energy: -0.173
local terms energy: -203.529505
where:
bonds (distance) C4'-P energy: -34.892
bonds (distance) P-C4' energy: -32.508
flat angles C4'-P-C4' energy: -42.296
flat angles P-C4'-P energy: -33.577
tors. eta vs tors. theta energy: -60.257
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -686.616047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.616047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.066709 (E_RNA)
where:
Base-Base interactions energy: -494.372
where: short stacking energy: -201.928
Base-Backbone interact. energy: -0.960
local terms energy: -191.734075
where:
bonds (distance) C4'-P energy: -33.422
bonds (distance) P-C4' energy: -33.548
flat angles C4'-P-C4' energy: -37.542
flat angles P-C4'-P energy: -34.811
tors. eta vs tors. theta energy: -52.412
Dist. restrs. and SS energy: 0.451 (S_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: 116
Temperature: 1.050000
Total energy: -693.372118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.372118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.997042 (E_RNA)
where:
Base-Base interactions energy: -506.378
where: short stacking energy: -201.183
Base-Backbone interact. energy: -0.364
local terms energy: -187.254393
where:
bonds (distance) C4'-P energy: -35.468
bonds (distance) P-C4' energy: -39.918
flat angles C4'-P-C4' energy: -43.491
flat angles P-C4'-P energy: -16.465
tors. eta vs tors. theta energy: -51.913
Dist. restrs. and SS energy: 0.625 (S_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: 116
Temperature: 1.100000
Total energy: -683.281519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.281519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.511564 (E_RNA)
where:
Base-Base interactions energy: -477.109
where: short stacking energy: -196.447
Base-Backbone interact. energy: -0.581
local terms energy: -205.821215
where:
bonds (distance) C4'-P energy: -43.307
bonds (distance) P-C4' energy: -39.961
flat angles C4'-P-C4' energy: -39.852
flat angles P-C4'-P energy: -25.957
tors. eta vs tors. theta energy: -56.745
Dist. restrs. and SS energy: 0.230 (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: 5
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -655.794162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.794162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.022181 (E_RNA)
where:
Base-Base interactions energy: -478.699
where: short stacking energy: -201.864
Base-Backbone interact. energy: -0.110
local terms energy: -177.213594
where:
bonds (distance) C4'-P energy: -33.402
bonds (distance) P-C4' energy: -25.259
flat angles C4'-P-C4' energy: -40.637
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -57.099
Dist. restrs. and SS energy: 0.228 (S_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: 116
Temperature: 1.200000
Total energy: -641.359882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.359882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.441220 (E_RNA)
where:
Base-Base interactions energy: -473.888
where: short stacking energy: -182.924
Base-Backbone interact. energy: 0.068
local terms energy: -167.621371
where:
bonds (distance) C4'-P energy: -39.360
bonds (distance) P-C4' energy: -35.279
flat angles C4'-P-C4' energy: -30.840
flat angles P-C4'-P energy: -17.710
tors. eta vs tors. theta energy: -44.433
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -614.179539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.179539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.434647 (E_RNA)
where:
Base-Base interactions energy: -453.196
where: short stacking energy: -180.562
Base-Backbone interact. energy: -0.039
local terms energy: -161.199218
where:
bonds (distance) C4'-P energy: -25.299
bonds (distance) P-C4' energy: -21.516
flat angles C4'-P-C4' energy: -38.316
flat angles P-C4'-P energy: -28.809
tors. eta vs tors. theta energy: -47.259
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -607.012907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.012907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.548338 (E_RNA)
where:
Base-Base interactions energy: -439.902
where: short stacking energy: -185.537
Base-Backbone interact. energy: 2.245
local terms energy: -169.891129
where:
bonds (distance) C4'-P energy: -30.141
bonds (distance) P-C4' energy: -31.298
flat angles C4'-P-C4' energy: -36.083
flat angles P-C4'-P energy: -26.590
tors. eta vs tors. theta energy: -45.780
Dist. restrs. and SS energy: 0.535 (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: 7
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -601.967765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.967765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.456635 (E_RNA)
where:
Base-Base interactions energy: -436.070
where: short stacking energy: -169.390
Base-Backbone interact. energy: -0.408
local terms energy: -165.978236
where:
bonds (distance) C4'-P energy: -35.745
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -35.565
flat angles P-C4'-P energy: -14.920
tors. eta vs tors. theta energy: -53.093
Dist. restrs. and SS energy: 0.489 (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: 1
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -721.699508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.699508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.038299 (E_RNA)
where:
Base-Base interactions energy: -514.932
where: short stacking energy: -218.113
Base-Backbone interact. energy: -0.320
local terms energy: -206.786675
where:
bonds (distance) C4'-P energy: -35.988
bonds (distance) P-C4' energy: -36.337
flat angles C4'-P-C4' energy: -44.274
flat angles P-C4'-P energy: -30.415
tors. eta vs tors. theta energy: -59.773
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -714.022263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.022263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.150406 (E_RNA)
where:
Base-Base interactions energy: -512.064
where: short stacking energy: -212.635
Base-Backbone interact. energy: -1.077
local terms energy: -201.010183
where:
bonds (distance) C4'-P energy: -30.841
bonds (distance) P-C4' energy: -41.947
flat angles C4'-P-C4' energy: -42.178
flat angles P-C4'-P energy: -26.073
tors. eta vs tors. theta energy: -59.971
Dist. restrs. and SS energy: 0.128 (S_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: -699.889612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.889612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.420951 (E_RNA)
where:
Base-Base interactions energy: -496.581
where: short stacking energy: -210.129
Base-Backbone interact. energy: -1.039
local terms energy: -202.801097
where:
bonds (distance) C4'-P energy: -30.878
bonds (distance) P-C4' energy: -40.816
flat angles C4'-P-C4' energy: -44.555
flat angles P-C4'-P energy: -29.050
tors. eta vs tors. theta energy: -57.503
Dist. restrs. and SS energy: 0.531 (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: 117
Temperature: 1.050000
Total energy: -686.350469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.350469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.538691 (E_RNA)
where:
Base-Base interactions energy: -504.715
where: short stacking energy: -194.561
Base-Backbone interact. energy: 0.739
local terms energy: -182.562996
where:
bonds (distance) C4'-P energy: -32.960
bonds (distance) P-C4' energy: -31.767
flat angles C4'-P-C4' energy: -41.785
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -52.870
Dist. restrs. and SS energy: 0.188 (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: 9
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -667.097298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.097298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.382675 (E_RNA)
where:
Base-Base interactions energy: -473.859
where: short stacking energy: -206.185
Base-Backbone interact. energy: 1.407
local terms energy: -194.930343
where:
bonds (distance) C4'-P energy: -24.579
bonds (distance) P-C4' energy: -38.463
flat angles C4'-P-C4' energy: -38.569
flat angles P-C4'-P energy: -35.230
tors. eta vs tors. theta energy: -58.090
Dist. restrs. and SS energy: 0.285 (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: 5
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -654.347596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.347596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.808209 (E_RNA)
where:
Base-Base interactions energy: -460.961
where: short stacking energy: -186.986
Base-Backbone interact. energy: -0.904
local terms energy: -192.942731
where:
bonds (distance) C4'-P energy: -34.324
bonds (distance) P-C4' energy: -33.656
flat angles C4'-P-C4' energy: -44.237
flat angles P-C4'-P energy: -28.843
tors. eta vs tors. theta energy: -51.883
Dist. restrs. and SS energy: 0.461 (S_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: 117
Temperature: 1.200000
Total energy: -632.337955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.337955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.660220 (E_RNA)
where:
Base-Base interactions energy: -442.120
where: short stacking energy: -183.126
Base-Backbone interact. energy: -0.045
local terms energy: -191.494934
where:
bonds (distance) C4'-P energy: -32.206
bonds (distance) P-C4' energy: -40.825
flat angles C4'-P-C4' energy: -40.021
flat angles P-C4'-P energy: -30.726
tors. eta vs tors. theta energy: -47.716
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -629.260458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.260458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.042469 (E_RNA)
where:
Base-Base interactions energy: -455.180
where: short stacking energy: -180.584
Base-Backbone interact. energy: -0.261
local terms energy: -174.601444
where:
bonds (distance) C4'-P energy: -25.541
bonds (distance) P-C4' energy: -38.829
flat angles C4'-P-C4' energy: -40.681
flat angles P-C4'-P energy: -19.270
tors. eta vs tors. theta energy: -50.281
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -618.183958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.183958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.835605 (E_RNA)
where:
Base-Base interactions energy: -437.531
where: short stacking energy: -173.482
Base-Backbone interact. energy: 0.334
local terms energy: -181.638966
where:
bonds (distance) C4'-P energy: -37.597
bonds (distance) P-C4' energy: -33.411
flat angles C4'-P-C4' energy: -37.556
flat angles P-C4'-P energy: -26.350
tors. eta vs tors. theta energy: -46.726
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -609.160856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.160856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.425962 (E_RNA)
where:
Base-Base interactions energy: -428.197
where: short stacking energy: -166.504
Base-Backbone interact. energy: -0.340
local terms energy: -181.888834
where:
bonds (distance) C4'-P energy: -41.615
bonds (distance) P-C4' energy: -34.848
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -29.627
tors. eta vs tors. theta energy: -43.570
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: 1, replica: 2
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -726.418527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.418527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.804906 (E_RNA)
where:
Base-Base interactions energy: -518.902
where: short stacking energy: -221.522
Base-Backbone interact. energy: -0.881
local terms energy: -207.021469
where:
bonds (distance) C4'-P energy: -30.479
bonds (distance) P-C4' energy: -39.985
flat angles C4'-P-C4' energy: -44.942
flat angles P-C4'-P energy: -33.305
tors. eta vs tors. theta energy: -58.310
Dist. restrs. and SS energy: 0.386 (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: 1
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -705.705541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.705541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.074236 (E_RNA)
where:
Base-Base interactions energy: -497.869
where: short stacking energy: -212.132
Base-Backbone interact. energy: -0.724
local terms energy: -207.480738
where:
bonds (distance) C4'-P energy: -35.791
bonds (distance) P-C4' energy: -39.282
flat angles C4'-P-C4' energy: -44.606
flat angles P-C4'-P energy: -28.553
tors. eta vs tors. theta energy: -59.249
Dist. restrs. and SS energy: 0.369 (S_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: 118
Temperature: 1.000000
Total energy: -694.088046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.088046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.548421 (E_RNA)
where:
Base-Base interactions energy: -499.606
where: short stacking energy: -193.457
Base-Backbone interact. energy: -1.716
local terms energy: -193.226557
where:
bonds (distance) C4'-P energy: -41.885
bonds (distance) P-C4' energy: -37.501
flat angles C4'-P-C4' energy: -32.118
flat angles P-C4'-P energy: -26.203
tors. eta vs tors. theta energy: -55.520
Dist. restrs. and SS energy: 0.460 (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: 6
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -664.059772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.059772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.344592 (E_RNA)
where:
Base-Base interactions energy: -482.258
where: short stacking energy: -193.514
Base-Backbone interact. energy: -0.645
local terms energy: -181.441253
where:
bonds (distance) C4'-P energy: -35.344
bonds (distance) P-C4' energy: -38.084
flat angles C4'-P-C4' energy: -38.346
flat angles P-C4'-P energy: -20.670
tors. eta vs tors. theta energy: -48.997
Dist. restrs. and SS energy: 0.285 (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: 118
Temperature: 1.100000
Total energy: -654.484168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.484168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.966746 (E_RNA)
where:
Base-Base interactions energy: -471.035
where: short stacking energy: -191.000
Base-Backbone interact. energy: -0.461
local terms energy: -183.471079
where:
bonds (distance) C4'-P energy: -34.407
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -40.614
flat angles P-C4'-P energy: -31.509
tors. eta vs tors. theta energy: -47.983
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -652.684436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.684436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.351196 (E_RNA)
where:
Base-Base interactions energy: -462.062
where: short stacking energy: -185.857
Base-Backbone interact. energy: -1.940
local terms energy: -189.349351
where:
bonds (distance) C4'-P energy: -38.192
bonds (distance) P-C4' energy: -35.244
flat angles C4'-P-C4' energy: -35.263
flat angles P-C4'-P energy: -27.649
tors. eta vs tors. theta energy: -53.001
Dist. restrs. and SS energy: 0.667 (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: 3
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -625.740656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.740656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.244259 (E_RNA)
where:
Base-Base interactions energy: -445.191
where: short stacking energy: -177.997
Base-Backbone interact. energy: -0.053
local terms energy: -181.000014
where:
bonds (distance) C4'-P energy: -36.201
bonds (distance) P-C4' energy: -38.073
flat angles C4'-P-C4' energy: -37.802
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -46.709
Dist. restrs. and SS energy: 0.504 (S_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: -621.900931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.900931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.190083 (E_RNA)
where:
Base-Base interactions energy: -443.327
where: short stacking energy: -180.593
Base-Backbone interact. energy: -0.502
local terms energy: -178.361567
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -32.227
flat angles C4'-P-C4' energy: -43.555
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -54.988
Dist. restrs. and SS energy: 0.289 (S_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: 118
Temperature: 1.300000
Total energy: -631.794462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.794462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.963761 (E_RNA)
where:
Base-Base interactions energy: -465.179
where: short stacking energy: -185.898
Base-Backbone interact. energy: -0.103
local terms energy: -166.681911
where:
bonds (distance) C4'-P energy: -35.206
bonds (distance) P-C4' energy: -24.509
flat angles C4'-P-C4' energy: -37.043
flat angles P-C4'-P energy: -20.083
tors. eta vs tors. theta energy: -49.841
Dist. restrs. and SS energy: 0.169 (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: 7
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -613.729250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.729250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.245712 (E_RNA)
where:
Base-Base interactions energy: -448.739
where: short stacking energy: -174.562
Base-Backbone interact. energy: -0.485
local terms energy: -165.022464
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -39.173
flat angles C4'-P-C4' energy: -36.931
flat angles P-C4'-P energy: -20.658
tors. eta vs tors. theta energy: -46.907
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -732.838824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.838824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.158802 (E_RNA)
where:
Base-Base interactions energy: -520.658
where: short stacking energy: -213.059
Base-Backbone interact. energy: -1.020
local terms energy: -211.481319
where:
bonds (distance) C4'-P energy: -33.510
bonds (distance) P-C4' energy: -38.462
flat angles C4'-P-C4' energy: -45.895
flat angles P-C4'-P energy: -31.922
tors. eta vs tors. theta energy: -61.692
Dist. restrs. and SS energy: 0.320 (S_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: 119
Temperature: 0.950000
Total energy: -695.810931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.810931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.212157 (E_RNA)
where:
Base-Base interactions energy: -483.781
where: short stacking energy: -202.010
Base-Backbone interact. energy: -0.641
local terms energy: -211.790144
where:
bonds (distance) C4'-P energy: -42.008
bonds (distance) P-C4' energy: -34.784
flat angles C4'-P-C4' energy: -45.572
flat angles P-C4'-P energy: -32.272
tors. eta vs tors. theta energy: -57.154
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -707.062705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.062705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.535208 (E_RNA)
where:
Base-Base interactions energy: -506.848
where: short stacking energy: -203.036
Base-Backbone interact. energy: 0.254
local terms energy: -200.941792
where:
bonds (distance) C4'-P energy: -37.860
bonds (distance) P-C4' energy: -33.607
flat angles C4'-P-C4' energy: -44.866
flat angles P-C4'-P energy: -27.821
tors. eta vs tors. theta energy: -56.787
Dist. restrs. and SS energy: 0.473 (S_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: 119
Temperature: 1.050000
Total energy: -673.554916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.554916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.751272 (E_RNA)
where:
Base-Base interactions energy: -485.516
where: short stacking energy: -203.418
Base-Backbone interact. energy: -0.638
local terms energy: -187.597822
where:
bonds (distance) C4'-P energy: -32.020
bonds (distance) P-C4' energy: -32.851
flat angles C4'-P-C4' energy: -38.818
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -61.243
Dist. restrs. and SS energy: 0.196 (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: 6
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -661.168155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.168155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.483127 (E_RNA)
where:
Base-Base interactions energy: -466.549
where: short stacking energy: -186.306
Base-Backbone interact. energy: -0.967
local terms energy: -193.966961
where:
bonds (distance) C4'-P energy: -39.129
bonds (distance) P-C4' energy: -37.566
flat angles C4'-P-C4' energy: -41.923
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -52.287
Dist. restrs. and SS energy: 0.315 (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: 3
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -647.935669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.935669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.241817 (E_RNA)
where:
Base-Base interactions energy: -460.101
where: short stacking energy: -200.784
Base-Backbone interact. energy: 0.255
local terms energy: -188.395794
where:
bonds (distance) C4'-P energy: -32.149
bonds (distance) P-C4' energy: -33.156
flat angles C4'-P-C4' energy: -42.812
flat angles P-C4'-P energy: -28.176
tors. eta vs tors. theta energy: -52.103
Dist. restrs. and SS energy: 0.306 (S_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: 119
Temperature: 1.200000
Total energy: -625.509798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.509798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.232441 (E_RNA)
where:
Base-Base interactions energy: -463.329
where: short stacking energy: -180.863
Base-Backbone interact. energy: -0.854
local terms energy: -162.050096
where:
bonds (distance) C4'-P energy: -21.700
bonds (distance) P-C4' energy: -28.539
flat angles C4'-P-C4' energy: -35.959
flat angles P-C4'-P energy: -25.284
tors. eta vs tors. theta energy: -50.568
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -625.580682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.580682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.498654 (E_RNA)
where:
Base-Base interactions energy: -448.413
where: short stacking energy: -193.373
Base-Backbone interact. energy: -0.433
local terms energy: -177.652326
where:
bonds (distance) C4'-P energy: -32.517
bonds (distance) P-C4' energy: -24.982
flat angles C4'-P-C4' energy: -39.816
flat angles P-C4'-P energy: -27.895
tors. eta vs tors. theta energy: -52.443
Dist. restrs. and SS energy: 0.918 (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: 119
Temperature: 1.300000
Total energy: -599.817977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.817977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.354426 (E_RNA)
where:
Base-Base interactions energy: -435.020
where: short stacking energy: -169.778
Base-Backbone interact. energy: 0.244
local terms energy: -165.578886
where:
bonds (distance) C4'-P energy: -27.479
bonds (distance) P-C4' energy: -28.032
flat angles C4'-P-C4' energy: -38.215
flat angles P-C4'-P energy: -28.206
tors. eta vs tors. theta energy: -43.647
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -599.938367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.938367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.011205 (E_RNA)
where:
Base-Base interactions energy: -439.442
where: short stacking energy: -183.962
Base-Backbone interact. energy: -0.225
local terms energy: -161.343307
where:
bonds (distance) C4'-P energy: -18.204
bonds (distance) P-C4' energy: -33.675
flat angles C4'-P-C4' energy: -33.107
flat angles P-C4'-P energy: -27.056
tors. eta vs tors. theta energy: -49.301
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: 1, replica: 1
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -720.974493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.974493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.203257 (E_RNA)
where:
Base-Base interactions energy: -506.468
where: short stacking energy: -211.062
Base-Backbone interact. energy: -1.436
local terms energy: -213.298994
where:
bonds (distance) C4'-P energy: -39.365
bonds (distance) P-C4' energy: -35.376
flat angles C4'-P-C4' energy: -45.183
flat angles P-C4'-P energy: -35.016
tors. eta vs tors. theta energy: -58.358
Dist. restrs. and SS energy: 0.229 (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: 2
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -705.170097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.170097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.243659 (E_RNA)
where:
Base-Base interactions energy: -506.229
where: short stacking energy: -199.786
Base-Backbone interact. energy: -0.607
local terms energy: -198.407662
where:
bonds (distance) C4'-P energy: -31.552
bonds (distance) P-C4' energy: -38.936
flat angles C4'-P-C4' energy: -46.273
flat angles P-C4'-P energy: -27.219
tors. eta vs tors. theta energy: -54.427
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -704.296768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.296768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.285619 (E_RNA)
where:
Base-Base interactions energy: -497.169
where: short stacking energy: -207.058
Base-Backbone interact. energy: -1.645
local terms energy: -206.472187
where:
bonds (distance) C4'-P energy: -42.274
bonds (distance) P-C4' energy: -38.544
flat angles C4'-P-C4' energy: -40.182
flat angles P-C4'-P energy: -28.087
tors. eta vs tors. theta energy: -57.385
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -671.987666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.987666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.390574 (E_RNA)
where:
Base-Base interactions energy: -487.366
where: short stacking energy: -200.517
Base-Backbone interact. energy: 0.773
local terms energy: -185.797513
where:
bonds (distance) C4'-P energy: -36.139
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -41.422
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -57.125
Dist. restrs. and SS energy: 0.403 (S_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: 120
Temperature: 1.100000
Total energy: -662.553082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.553082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.932470 (E_RNA)
where:
Base-Base interactions energy: -470.259
where: short stacking energy: -192.042
Base-Backbone interact. energy: -0.076
local terms energy: -192.598209
where:
bonds (distance) C4'-P energy: -31.014
bonds (distance) P-C4' energy: -33.161
flat angles C4'-P-C4' energy: -44.564
flat angles P-C4'-P energy: -31.945
tors. eta vs tors. theta energy: -51.914
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -641.357345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.357345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.699478 (E_RNA)
where:
Base-Base interactions energy: -460.521
where: short stacking energy: -183.825
Base-Backbone interact. energy: -0.481
local terms energy: -180.697682
where:
bonds (distance) C4'-P energy: -36.672
bonds (distance) P-C4' energy: -35.307
flat angles C4'-P-C4' energy: -36.501
flat angles P-C4'-P energy: -26.126
tors. eta vs tors. theta energy: -46.091
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -645.428481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.428481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.855818 (E_RNA)
where:
Base-Base interactions energy: -459.192
where: short stacking energy: -196.035
Base-Backbone interact. energy: -0.243
local terms energy: -186.420583
where:
bonds (distance) C4'-P energy: -37.709
bonds (distance) P-C4' energy: -34.521
flat angles C4'-P-C4' energy: -35.251
flat angles P-C4'-P energy: -24.760
tors. eta vs tors. theta energy: -54.180
Dist. restrs. and SS energy: 0.427 (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: 10
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -618.188844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.188844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.808043 (E_RNA)
where:
Base-Base interactions energy: -437.678
where: short stacking energy: -176.218
Base-Backbone interact. energy: -0.739
local terms energy: -180.391135
where:
bonds (distance) C4'-P energy: -29.418
bonds (distance) P-C4' energy: -35.553
flat angles C4'-P-C4' energy: -40.000
flat angles P-C4'-P energy: -29.425
tors. eta vs tors. theta energy: -45.996
Dist. restrs. and SS energy: 0.619 (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: 7
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -615.821006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.821006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.269815 (E_RNA)
where:
Base-Base interactions energy: -449.273
where: short stacking energy: -179.057
Base-Backbone interact. energy: 0.553
local terms energy: -167.549682
where:
bonds (distance) C4'-P energy: -31.262
bonds (distance) P-C4' energy: -33.240
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -24.185
tors. eta vs tors. theta energy: -46.920
Dist. restrs. and SS energy: 0.449 (S_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: 120
Temperature: 1.350000
Total energy: -592.542685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.542685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.539807 (E_RNA)
where:
Base-Base interactions energy: -426.008
where: short stacking energy: -163.993
Base-Backbone interact. energy: -0.324
local terms energy: -167.208101
where:
bonds (distance) C4'-P energy: -22.527
bonds (distance) P-C4' energy: -37.280
flat angles C4'-P-C4' energy: -40.999
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -45.465
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -713.603854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.603854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.137316 (E_RNA)
where:
Base-Base interactions energy: -504.525
where: short stacking energy: -220.178
Base-Backbone interact. energy: -0.139
local terms energy: -209.473934
where:
bonds (distance) C4'-P energy: -32.317
bonds (distance) P-C4' energy: -40.592
flat angles C4'-P-C4' energy: -45.225
flat angles P-C4'-P energy: -26.329
tors. eta vs tors. theta energy: -65.011
Dist. restrs. and SS energy: 0.533 (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: 8
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -718.285937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.285937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.585836 (E_RNA)
where:
Base-Base interactions energy: -518.166
where: short stacking energy: -209.479
Base-Backbone interact. energy: -1.474
local terms energy: -198.946047
where:
bonds (distance) C4'-P energy: -30.290
bonds (distance) P-C4' energy: -36.195
flat angles C4'-P-C4' energy: -42.890
flat angles P-C4'-P energy: -30.879
tors. eta vs tors. theta energy: -58.693
Dist. restrs. and SS energy: 0.300 (S_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: 121
Temperature: 1.000000
Total energy: -695.998171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.998171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.830684 (E_RNA)
where:
Base-Base interactions energy: -493.506
where: short stacking energy: -208.500
Base-Backbone interact. energy: -0.660
local terms energy: -202.665258
where:
bonds (distance) C4'-P energy: -33.655
bonds (distance) P-C4' energy: -39.351
flat angles C4'-P-C4' energy: -43.042
flat angles P-C4'-P energy: -26.777
tors. eta vs tors. theta energy: -59.840
Dist. restrs. and SS energy: 0.833 (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: 3
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -679.821430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.821430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.254909 (E_RNA)
where:
Base-Base interactions energy: -493.040
where: short stacking energy: -204.392
Base-Backbone interact. energy: -1.934
local terms energy: -185.280546
where:
bonds (distance) C4'-P energy: -34.835
bonds (distance) P-C4' energy: -26.718
flat angles C4'-P-C4' energy: -34.871
flat angles P-C4'-P energy: -29.275
tors. eta vs tors. theta energy: -59.581
Dist. restrs. and SS energy: 0.433 (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: 9
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -657.272973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.272973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.884074 (E_RNA)
where:
Base-Base interactions energy: -476.902
where: short stacking energy: -196.365
Base-Backbone interact. energy: 4.032
local terms energy: -185.014074
where:
bonds (distance) C4'-P energy: -35.805
bonds (distance) P-C4' energy: -38.100
flat angles C4'-P-C4' energy: -36.128
flat angles P-C4'-P energy: -28.382
tors. eta vs tors. theta energy: -46.599
Dist. restrs. and SS energy: 0.611 (S_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: -653.584970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.584970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.995444 (E_RNA)
where:
Base-Base interactions energy: -477.522
where: short stacking energy: -189.986
Base-Backbone interact. energy: -0.760
local terms energy: -175.714106
where:
bonds (distance) C4'-P energy: -33.290
bonds (distance) P-C4' energy: -32.178
flat angles C4'-P-C4' energy: -34.354
flat angles P-C4'-P energy: -24.566
tors. eta vs tors. theta energy: -51.327
Dist. restrs. and SS energy: 0.410 (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: 6
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -633.054846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.054846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.278488 (E_RNA)
where:
Base-Base interactions energy: -453.992
where: short stacking energy: -183.441
Base-Backbone interact. energy: -0.383
local terms energy: -178.903255
where:
bonds (distance) C4'-P energy: -25.996
bonds (distance) P-C4' energy: -28.739
flat angles C4'-P-C4' energy: -42.118
flat angles P-C4'-P energy: -23.688
tors. eta vs tors. theta energy: -58.362
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -628.049482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.049482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.841905 (E_RNA)
where:
Base-Base interactions energy: -447.689
where: short stacking energy: -191.478
Base-Backbone interact. energy: -0.523
local terms energy: -180.629486
where:
bonds (distance) C4'-P energy: -31.578
bonds (distance) P-C4' energy: -33.268
flat angles C4'-P-C4' energy: -35.258
flat angles P-C4'-P energy: -28.489
tors. eta vs tors. theta energy: -52.037
Dist. restrs. and SS energy: 0.792 (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: 7
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -607.919436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.919436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.376250 (E_RNA)
where:
Base-Base interactions energy: -443.329
where: short stacking energy: -178.776
Base-Backbone interact. energy: -0.943
local terms energy: -164.104745
where:
bonds (distance) C4'-P energy: -29.812
bonds (distance) P-C4' energy: -31.246
flat angles C4'-P-C4' energy: -33.791
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -46.700
Dist. restrs. and SS energy: 0.457 (S_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: 121
Temperature: 1.350000
Total energy: -594.142005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.142005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.631949 (E_RNA)
where:
Base-Base interactions energy: -429.966
where: short stacking energy: -166.989
Base-Backbone interact. energy: -0.266
local terms energy: -164.399976
where:
bonds (distance) C4'-P energy: -33.595
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -34.695
flat angles P-C4'-P energy: -18.009
tors. eta vs tors. theta energy: -51.213
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -727.064193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.064193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.670933 (E_RNA)
where:
Base-Base interactions energy: -515.291
where: short stacking energy: -206.875
Base-Backbone interact. energy: 1.331
local terms energy: -213.711264
where:
bonds (distance) C4'-P energy: -36.661
bonds (distance) P-C4' energy: -43.911
flat angles C4'-P-C4' energy: -45.744
flat angles P-C4'-P energy: -29.094
tors. eta vs tors. theta energy: -58.302
Dist. restrs. and SS energy: 0.607 (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: 1
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -698.032893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.032893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.357787 (E_RNA)
where:
Base-Base interactions energy: -487.810
where: short stacking energy: -197.341
Base-Backbone interact. energy: -0.789
local terms energy: -209.758800
where:
bonds (distance) C4'-P energy: -40.717
bonds (distance) P-C4' energy: -37.055
flat angles C4'-P-C4' energy: -44.000
flat angles P-C4'-P energy: -32.800
tors. eta vs tors. theta energy: -55.186
Dist. restrs. and SS energy: 0.325 (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: 2
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -691.731838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.731838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.119331 (E_RNA)
where:
Base-Base interactions energy: -487.877
where: short stacking energy: -201.455
Base-Backbone interact. energy: -0.646
local terms energy: -203.596741
where:
bonds (distance) C4'-P energy: -33.751
bonds (distance) P-C4' energy: -41.378
flat angles C4'-P-C4' energy: -42.022
flat angles P-C4'-P energy: -26.881
tors. eta vs tors. theta energy: -59.565
Dist. restrs. and SS energy: 0.387 (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: 3
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -686.827167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.827167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.546055 (E_RNA)
where:
Base-Base interactions energy: -492.424
where: short stacking energy: -210.901
Base-Backbone interact. energy: -1.178
local terms energy: -193.944297
where:
bonds (distance) C4'-P energy: -40.139
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -38.847
flat angles P-C4'-P energy: -27.990
tors. eta vs tors. theta energy: -57.847
Dist. restrs. and SS energy: 0.719 (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: 9
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -651.763719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.763719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.974717 (E_RNA)
where:
Base-Base interactions energy: -462.553
where: short stacking energy: -185.844
Base-Backbone interact. energy: -0.546
local terms energy: -188.875905
where:
bonds (distance) C4'-P energy: -35.170
bonds (distance) P-C4' energy: -38.241
flat angles C4'-P-C4' energy: -38.729
flat angles P-C4'-P energy: -26.489
tors. eta vs tors. theta energy: -50.247
Dist. restrs. and SS energy: 0.211 (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: 5
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -646.176327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.176327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.578177 (E_RNA)
where:
Base-Base interactions energy: -465.261
where: short stacking energy: -181.062
Base-Backbone interact. energy: -0.373
local terms energy: -180.943806
where:
bonds (distance) C4'-P energy: -36.204
bonds (distance) P-C4' energy: -29.431
flat angles C4'-P-C4' energy: -41.357
flat angles P-C4'-P energy: -24.403
tors. eta vs tors. theta energy: -49.548
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -649.196637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.196637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.808609 (E_RNA)
where:
Base-Base interactions energy: -455.852
where: short stacking energy: -184.480
Base-Backbone interact. energy: 1.968
local terms energy: -195.924418
where:
bonds (distance) C4'-P energy: -37.328
bonds (distance) P-C4' energy: -38.131
flat angles C4'-P-C4' energy: -40.266
flat angles P-C4'-P energy: -23.498
tors. eta vs tors. theta energy: -56.701
Dist. restrs. and SS energy: 0.612 (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: 6
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -638.129241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.129241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.901160 (E_RNA)
where:
Base-Base interactions energy: -466.192
where: short stacking energy: -183.921
Base-Backbone interact. energy: -0.571
local terms energy: -172.137993
where:
bonds (distance) C4'-P energy: -33.903
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -32.553
flat angles P-C4'-P energy: -23.493
tors. eta vs tors. theta energy: -52.021
Dist. restrs. and SS energy: 0.772 (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: 4
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -616.019076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.019076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.828682 (E_RNA)
where:
Base-Base interactions energy: -435.047
where: short stacking energy: -174.525
Base-Backbone interact. energy: -0.729
local terms energy: -181.052730
where:
bonds (distance) C4'-P energy: -37.341
bonds (distance) P-C4' energy: -36.537
flat angles C4'-P-C4' energy: -38.447
flat angles P-C4'-P energy: -27.228
tors. eta vs tors. theta energy: -41.499
Dist. restrs. and SS energy: 0.810 (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: 7
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -605.513538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.513538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.841609 (E_RNA)
where:
Base-Base interactions energy: -442.531
where: short stacking energy: -180.827
Base-Backbone interact. energy: 2.044
local terms energy: -165.354970
where:
bonds (distance) C4'-P energy: -27.806
bonds (distance) P-C4' energy: -24.419
flat angles C4'-P-C4' energy: -32.728
flat angles P-C4'-P energy: -32.222
tors. eta vs tors. theta energy: -48.181
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -730.273985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.273985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.417277 (E_RNA)
where:
Base-Base interactions energy: -519.784
where: short stacking energy: -208.484
Base-Backbone interact. energy: -1.176
local terms energy: -209.457522
where:
bonds (distance) C4'-P energy: -42.010
bonds (distance) P-C4' energy: -42.232
flat angles C4'-P-C4' energy: -45.552
flat angles P-C4'-P energy: -24.476
tors. eta vs tors. theta energy: -55.187
Dist. restrs. and SS energy: 0.143 (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: 2
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -700.418196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.418196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.704327 (E_RNA)
where:
Base-Base interactions energy: -505.114
where: short stacking energy: -210.881
Base-Backbone interact. energy: -0.620
local terms energy: -194.971058
where:
bonds (distance) C4'-P energy: -33.007
bonds (distance) P-C4' energy: -37.357
flat angles C4'-P-C4' energy: -41.795
flat angles P-C4'-P energy: -24.607
tors. eta vs tors. theta energy: -58.206
Dist. restrs. and SS energy: 0.286 (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: 1
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -691.213287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.213287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.349639 (E_RNA)
where:
Base-Base interactions energy: -489.434
where: short stacking energy: -203.206
Base-Backbone interact. energy: -0.005
local terms energy: -201.910646
where:
bonds (distance) C4'-P energy: -34.921
bonds (distance) P-C4' energy: -37.394
flat angles C4'-P-C4' energy: -38.469
flat angles P-C4'-P energy: -35.408
tors. eta vs tors. theta energy: -55.720
Dist. restrs. and SS energy: 0.136 (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: 3
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -688.633820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.633820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.183642 (E_RNA)
where:
Base-Base interactions energy: -487.972
where: short stacking energy: -213.217
Base-Backbone interact. energy: 0.931
local terms energy: -202.142597
where:
bonds (distance) C4'-P energy: -34.779
bonds (distance) P-C4' energy: -35.443
flat angles C4'-P-C4' energy: -44.843
flat angles P-C4'-P energy: -29.997
tors. eta vs tors. theta energy: -57.080
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -655.318210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.318210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.426227 (E_RNA)
where:
Base-Base interactions energy: -462.955
where: short stacking energy: -190.931
Base-Backbone interact. energy: -0.243
local terms energy: -192.228489
where:
bonds (distance) C4'-P energy: -32.134
bonds (distance) P-C4' energy: -33.915
flat angles C4'-P-C4' energy: -42.309
flat angles P-C4'-P energy: -29.394
tors. eta vs tors. theta energy: -54.477
Dist. restrs. and SS energy: 0.108 (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: 10
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -657.765742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.765742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.415497 (E_RNA)
where:
Base-Base interactions energy: -477.902
where: short stacking energy: -196.697
Base-Backbone interact. energy: -0.119
local terms energy: -180.394861
where:
bonds (distance) C4'-P energy: -25.156
bonds (distance) P-C4' energy: -37.195
flat angles C4'-P-C4' energy: -40.320
flat angles P-C4'-P energy: -25.066
tors. eta vs tors. theta energy: -52.658
Dist. restrs. and SS energy: 0.650 (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: 5
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -652.324255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.324255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.660286 (E_RNA)
where:
Base-Base interactions energy: -492.190
where: short stacking energy: -202.725
Base-Backbone interact. energy: -0.049
local terms energy: -160.421601
where:
bonds (distance) C4'-P energy: -20.882
bonds (distance) P-C4' energy: -24.970
flat angles C4'-P-C4' energy: -39.246
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -50.120
Dist. restrs. and SS energy: 0.336 (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: 6
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -620.668323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.668323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.242369 (E_RNA)
where:
Base-Base interactions energy: -443.192
where: short stacking energy: -185.970
Base-Backbone interact. energy: 0.049
local terms energy: -178.099234
where:
bonds (distance) C4'-P energy: -30.963
bonds (distance) P-C4' energy: -37.743
flat angles C4'-P-C4' energy: -36.200
flat angles P-C4'-P energy: -25.274
tors. eta vs tors. theta energy: -47.919
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -614.001005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.001005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.416278 (E_RNA)
where:
Base-Base interactions energy: -433.615
where: short stacking energy: -170.144
Base-Backbone interact. energy: -0.321
local terms energy: -180.480169
where:
bonds (distance) C4'-P energy: -35.500
bonds (distance) P-C4' energy: -35.898
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -29.021
tors. eta vs tors. theta energy: -48.728
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -610.615880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.615880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.788132 (E_RNA)
where:
Base-Base interactions energy: -442.393
where: short stacking energy: -188.235
Base-Backbone interact. energy: -0.022
local terms energy: -168.372967
where:
bonds (distance) C4'-P energy: -24.510
bonds (distance) P-C4' energy: -33.959
flat angles C4'-P-C4' energy: -37.254
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -49.075
Dist. restrs. and SS energy: 0.172 (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: 2
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -709.670590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.670590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.901457 (E_RNA)
where:
Base-Base interactions energy: -505.949
where: short stacking energy: -214.404
Base-Backbone interact. energy: -0.827
local terms energy: -203.125302
where:
bonds (distance) C4'-P energy: -37.901
bonds (distance) P-C4' energy: -31.776
flat angles C4'-P-C4' energy: -45.065
flat angles P-C4'-P energy: -34.367
tors. eta vs tors. theta energy: -54.017
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -706.532732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.532732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.817102 (E_RNA)
where:
Base-Base interactions energy: -516.977
where: short stacking energy: -201.893
Base-Backbone interact. energy: -1.327
local terms energy: -188.513564
where:
bonds (distance) C4'-P energy: -41.187
bonds (distance) P-C4' energy: -32.754
flat angles C4'-P-C4' energy: -42.723
flat angles P-C4'-P energy: -22.038
tors. eta vs tors. theta energy: -49.812
Dist. restrs. and SS energy: 0.284 (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: 1
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -697.065272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.065272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.277255 (E_RNA)
where:
Base-Base interactions energy: -490.676
where: short stacking energy: -203.339
Base-Backbone interact. energy: -0.594
local terms energy: -206.006603
where:
bonds (distance) C4'-P energy: -35.610
bonds (distance) P-C4' energy: -39.214
flat angles C4'-P-C4' energy: -40.505
flat angles P-C4'-P energy: -32.671
tors. eta vs tors. theta energy: -58.007
Dist. restrs. and SS energy: 0.212 (S_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: 124
Temperature: 1.050000
Total energy: -657.815685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.815685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.169734 (E_RNA)
where:
Base-Base interactions energy: -474.104
where: short stacking energy: -198.592
Base-Backbone interact. energy: -0.193
local terms energy: -183.872521
where:
bonds (distance) C4'-P energy: -25.605
bonds (distance) P-C4' energy: -36.204
flat angles C4'-P-C4' energy: -40.723
flat angles P-C4'-P energy: -27.679
tors. eta vs tors. theta energy: -53.661
Dist. restrs. and SS energy: 0.354 (S_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: 124
Temperature: 1.100000
Total energy: -680.648158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.648158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.962307 (E_RNA)
where:
Base-Base interactions energy: -487.913
where: short stacking energy: -200.940
Base-Backbone interact. energy: -0.148
local terms energy: -192.901196
where:
bonds (distance) C4'-P energy: -32.062
bonds (distance) P-C4' energy: -39.422
flat angles C4'-P-C4' energy: -36.403
flat angles P-C4'-P energy: -26.463
tors. eta vs tors. theta energy: -58.552
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -673.147176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.147176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.325241 (E_RNA)
where:
Base-Base interactions energy: -479.190
where: short stacking energy: -200.924
Base-Backbone interact. energy: -0.317
local terms energy: -193.817722
where:
bonds (distance) C4'-P energy: -33.914
bonds (distance) P-C4' energy: -40.711
flat angles C4'-P-C4' energy: -36.594
flat angles P-C4'-P energy: -27.370
tors. eta vs tors. theta energy: -55.229
Dist. restrs. and SS energy: 0.178 (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: 6
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -634.625860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.625860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.994993 (E_RNA)
where:
Base-Base interactions energy: -449.390
where: short stacking energy: -183.109
Base-Backbone interact. energy: -0.153
local terms energy: -185.451318
where:
bonds (distance) C4'-P energy: -33.742
bonds (distance) P-C4' energy: -34.419
flat angles C4'-P-C4' energy: -30.989
flat angles P-C4'-P energy: -29.079
tors. eta vs tors. theta energy: -57.223
Dist. restrs. and SS energy: 0.369 (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: 5
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -615.887563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.887563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.245019 (E_RNA)
where:
Base-Base interactions energy: -450.670
where: short stacking energy: -181.588
Base-Backbone interact. energy: 0.454
local terms energy: -166.029699
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -22.692
flat angles C4'-P-C4' energy: -40.156
flat angles P-C4'-P energy: -25.877
tors. eta vs tors. theta energy: -51.462
Dist. restrs. and SS energy: 0.357 (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: 4
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -611.243678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.243678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.156606 (E_RNA)
where:
Base-Base interactions energy: -423.975
where: short stacking energy: -169.682
Base-Backbone interact. energy: -0.303
local terms energy: -187.878712
where:
bonds (distance) C4'-P energy: -27.381
bonds (distance) P-C4' energy: -40.669
flat angles C4'-P-C4' energy: -39.431
flat angles P-C4'-P energy: -30.617
tors. eta vs tors. theta energy: -49.781
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -619.491245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.491245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.831079 (E_RNA)
where:
Base-Base interactions energy: -442.889
where: short stacking energy: -189.228
Base-Backbone interact. energy: -0.636
local terms energy: -176.306376
where:
bonds (distance) C4'-P energy: -37.828
bonds (distance) P-C4' energy: -24.363
flat angles C4'-P-C4' energy: -39.697
flat angles P-C4'-P energy: -26.139
tors. eta vs tors. theta energy: -48.281
Dist. restrs. and SS energy: 0.340 (S_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: 125
Temperature: 0.900000
Total energy: -718.323019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.323019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.683253 (E_RNA)
where:
Base-Base interactions energy: -506.224
where: short stacking energy: -214.548
Base-Backbone interact. energy: -0.004
local terms energy: -212.455959
where:
bonds (distance) C4'-P energy: -36.298
bonds (distance) P-C4' energy: -43.106
flat angles C4'-P-C4' energy: -43.502
flat angles P-C4'-P energy: -31.356
tors. eta vs tors. theta energy: -58.195
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -709.435443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.435443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.831269 (E_RNA)
where:
Base-Base interactions energy: -519.504
where: short stacking energy: -206.749
Base-Backbone interact. energy: -0.145
local terms energy: -190.182627
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -39.047
flat angles C4'-P-C4' energy: -39.979
flat angles P-C4'-P energy: -23.492
tors. eta vs tors. theta energy: -58.554
Dist. restrs. and SS energy: 0.396 (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: 1
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -688.678577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.678577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.900337 (E_RNA)
where:
Base-Base interactions energy: -485.324
where: short stacking energy: -203.560
Base-Backbone interact. energy: -1.855
local terms energy: -201.721109
where:
bonds (distance) C4'-P energy: -31.862
bonds (distance) P-C4' energy: -39.099
flat angles C4'-P-C4' energy: -41.871
flat angles P-C4'-P energy: -33.726
tors. eta vs tors. theta energy: -55.163
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -675.495102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.495102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.208438 (E_RNA)
where:
Base-Base interactions energy: -473.430
where: short stacking energy: -198.293
Base-Backbone interact. energy: -0.176
local terms energy: -202.602200
where:
bonds (distance) C4'-P energy: -37.435
bonds (distance) P-C4' energy: -41.357
flat angles C4'-P-C4' energy: -37.499
flat angles P-C4'-P energy: -28.139
tors. eta vs tors. theta energy: -58.173
Dist. restrs. and SS energy: 0.713 (S_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: 125
Temperature: 1.100000
Total energy: -668.950197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.950197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.886708 (E_RNA)
where:
Base-Base interactions energy: -470.934
where: short stacking energy: -195.379
Base-Backbone interact. energy: 1.821
local terms energy: -200.774373
where:
bonds (distance) C4'-P energy: -33.935
bonds (distance) P-C4' energy: -43.111
flat angles C4'-P-C4' energy: -43.207
flat angles P-C4'-P energy: -25.699
tors. eta vs tors. theta energy: -54.822
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -638.212200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.212200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.415314 (E_RNA)
where:
Base-Base interactions energy: -459.079
where: short stacking energy: -186.656
Base-Backbone interact. energy: -0.091
local terms energy: -179.244863
where:
bonds (distance) C4'-P energy: -34.894
bonds (distance) P-C4' energy: -35.708
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -23.552
tors. eta vs tors. theta energy: -51.478
Dist. restrs. and SS energy: 0.203 (S_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: 125
Temperature: 1.200000
Total energy: -655.328727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.328727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.542291 (E_RNA)
where:
Base-Base interactions energy: -467.905
where: short stacking energy: -201.153
Base-Backbone interact. energy: 2.070
local terms energy: -189.707218
where:
bonds (distance) C4'-P energy: -34.432
bonds (distance) P-C4' energy: -36.275
flat angles C4'-P-C4' energy: -40.985
flat angles P-C4'-P energy: -27.110
tors. eta vs tors. theta energy: -50.905
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -628.382610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.382610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.803507 (E_RNA)
where:
Base-Base interactions energy: -453.534
where: short stacking energy: -182.458
Base-Backbone interact. energy: -0.829
local terms energy: -174.441218
where:
bonds (distance) C4'-P energy: -34.325
bonds (distance) P-C4' energy: -33.707
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -26.534
tors. eta vs tors. theta energy: -47.262
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -601.162809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.162809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.695726 (E_RNA)
where:
Base-Base interactions energy: -423.230
where: short stacking energy: -169.323
Base-Backbone interact. energy: -1.050
local terms energy: -177.416097
where:
bonds (distance) C4'-P energy: -31.202
bonds (distance) P-C4' energy: -36.461
flat angles C4'-P-C4' energy: -34.793
flat angles P-C4'-P energy: -28.822
tors. eta vs tors. theta energy: -46.138
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -601.120583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.120583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.015525 (E_RNA)
where:
Base-Base interactions energy: -437.900
where: short stacking energy: -186.128
Base-Backbone interact. energy: -0.122
local terms energy: -163.993174
where:
bonds (distance) C4'-P energy: -35.329
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -31.258
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -44.558
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -713.940592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.940592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.098561 (E_RNA)
where:
Base-Base interactions energy: -502.019
where: short stacking energy: -216.285
Base-Backbone interact. energy: -0.508
local terms energy: -211.571347
where:
bonds (distance) C4'-P energy: -36.897
bonds (distance) P-C4' energy: -36.915
flat angles C4'-P-C4' energy: -46.564
flat angles P-C4'-P energy: -27.842
tors. eta vs tors. theta energy: -63.354
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -714.423957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.423957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.818769 (E_RNA)
where:
Base-Base interactions energy: -509.044
where: short stacking energy: -196.514
Base-Backbone interact. energy: -0.748
local terms energy: -205.026941
where:
bonds (distance) C4'-P energy: -38.568
bonds (distance) P-C4' energy: -39.740
flat angles C4'-P-C4' energy: -42.086
flat angles P-C4'-P energy: -28.726
tors. eta vs tors. theta energy: -55.906
Dist. restrs. and SS energy: 0.395 (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: 126
Temperature: 1.000000
Total energy: -701.788046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.788046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.128944 (E_RNA)
where:
Base-Base interactions energy: -493.916
where: short stacking energy: -214.273
Base-Backbone interact. energy: -0.067
local terms energy: -208.146003
where:
bonds (distance) C4'-P energy: -36.020
bonds (distance) P-C4' energy: -37.950
flat angles C4'-P-C4' energy: -41.840
flat angles P-C4'-P energy: -31.152
tors. eta vs tors. theta energy: -61.184
Dist. restrs. and SS energy: 0.341 (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: 1
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -695.459218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.459218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.915215 (E_RNA)
where:
Base-Base interactions energy: -494.638
where: short stacking energy: -211.074
Base-Backbone interact. energy: -0.549
local terms energy: -200.728463
where:
bonds (distance) C4'-P energy: -31.907
bonds (distance) P-C4' energy: -33.112
flat angles C4'-P-C4' energy: -43.660
flat angles P-C4'-P energy: -30.494
tors. eta vs tors. theta energy: -61.556
Dist. restrs. and SS energy: 0.456 (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: 6
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -665.306721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.306721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.705957 (E_RNA)
where:
Base-Base interactions energy: -491.001
where: short stacking energy: -198.199
Base-Backbone interact. energy: -0.724
local terms energy: -173.980927
where:
bonds (distance) C4'-P energy: -34.816
bonds (distance) P-C4' energy: -17.546
flat angles C4'-P-C4' energy: -39.487
flat angles P-C4'-P energy: -25.686
tors. eta vs tors. theta energy: -56.446
Dist. restrs. and SS energy: 0.399 (S_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: 126
Temperature: 1.150000
Total energy: -642.401345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.401345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.735416 (E_RNA)
where:
Base-Base interactions energy: -458.559
where: short stacking energy: -191.685
Base-Backbone interact. energy: -2.845
local terms energy: -181.330431
where:
bonds (distance) C4'-P energy: -32.051
bonds (distance) P-C4' energy: -30.597
flat angles C4'-P-C4' energy: -40.368
flat angles P-C4'-P energy: -28.047
tors. eta vs tors. theta energy: -50.268
Dist. restrs. and SS energy: 0.334 (S_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: 126
Temperature: 1.200000
Total energy: -634.484723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.484723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.014857 (E_RNA)
where:
Base-Base interactions energy: -457.971
where: short stacking energy: -174.776
Base-Backbone interact. energy: -0.429
local terms energy: -176.614978
where:
bonds (distance) C4'-P energy: -27.846
bonds (distance) P-C4' energy: -39.089
flat angles C4'-P-C4' energy: -40.375
flat angles P-C4'-P energy: -22.919
tors. eta vs tors. theta energy: -46.387
Dist. restrs. and SS energy: 0.530 (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: 9
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -647.520705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.520705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.870308 (E_RNA)
where:
Base-Base interactions energy: -466.699
where: short stacking energy: -196.275
Base-Backbone interact. energy: -0.464
local terms energy: -180.707251
where:
bonds (distance) C4'-P energy: -30.524
bonds (distance) P-C4' energy: -33.108
flat angles C4'-P-C4' energy: -38.141
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -56.304
Dist. restrs. and SS energy: 0.350 (S_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: 126
Temperature: 1.300000
Total energy: -613.179828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.179828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.606004 (E_RNA)
where:
Base-Base interactions energy: -454.122
where: short stacking energy: -178.992
Base-Backbone interact. energy: -0.237
local terms energy: -159.246917
where:
bonds (distance) C4'-P energy: -22.510
bonds (distance) P-C4' energy: -27.644
flat angles C4'-P-C4' energy: -31.239
flat angles P-C4'-P energy: -24.181
tors. eta vs tors. theta energy: -53.673
Dist. restrs. and SS energy: 0.426 (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: 7
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -617.398705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.398705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.613007 (E_RNA)
where:
Base-Base interactions energy: -444.791
where: short stacking energy: -180.755
Base-Backbone interact. energy: -0.688
local terms energy: -172.134160
where:
bonds (distance) C4'-P energy: -29.665
bonds (distance) P-C4' energy: -31.687
flat angles C4'-P-C4' energy: -32.296
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -56.355
Dist. restrs. and SS energy: 0.214 (S_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: 127
Temperature: 0.900000
Total energy: -713.053948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.053948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.247960 (E_RNA)
where:
Base-Base interactions energy: -511.539
where: short stacking energy: -206.003
Base-Backbone interact. energy: -0.949
local terms energy: -200.760045
where:
bonds (distance) C4'-P energy: -30.240
bonds (distance) P-C4' energy: -39.351
flat angles C4'-P-C4' energy: -43.327
flat angles P-C4'-P energy: -28.221
tors. eta vs tors. theta energy: -59.622
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -719.332798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.332798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.445650 (E_RNA)
where:
Base-Base interactions energy: -532.153
where: short stacking energy: -206.654
Base-Backbone interact. energy: 0.695
local terms energy: -187.987944
where:
bonds (distance) C4'-P energy: -35.065
bonds (distance) P-C4' energy: -35.455
flat angles C4'-P-C4' energy: -35.759
flat angles P-C4'-P energy: -22.897
tors. eta vs tors. theta energy: -58.812
Dist. restrs. and SS energy: 0.113 (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: 10
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -694.867515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.867515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.027691 (E_RNA)
where:
Base-Base interactions energy: -496.338
where: short stacking energy: -212.710
Base-Backbone interact. energy: -0.011
local terms energy: -198.679184
where:
bonds (distance) C4'-P energy: -36.689
bonds (distance) P-C4' energy: -32.963
flat angles C4'-P-C4' energy: -40.379
flat angles P-C4'-P energy: -29.252
tors. eta vs tors. theta energy: -59.396
Dist. restrs. and SS energy: 0.160 (S_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: 127
Temperature: 1.050000
Total energy: -687.682867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.682867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.801424 (E_RNA)
where:
Base-Base interactions energy: -490.429
where: short stacking energy: -199.985
Base-Backbone interact. energy: -0.290
local terms energy: -197.082298
where:
bonds (distance) C4'-P energy: -31.332
bonds (distance) P-C4' energy: -37.661
flat angles C4'-P-C4' energy: -41.812
flat angles P-C4'-P energy: -29.465
tors. eta vs tors. theta energy: -56.812
Dist. restrs. and SS energy: 0.119 (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: 6
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -661.948347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.948347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.280118 (E_RNA)
where:
Base-Base interactions energy: -471.641
where: short stacking energy: -189.790
Base-Backbone interact. energy: -0.745
local terms energy: -189.893657
where:
bonds (distance) C4'-P energy: -31.188
bonds (distance) P-C4' energy: -34.093
flat angles C4'-P-C4' energy: -41.034
flat angles P-C4'-P energy: -29.934
tors. eta vs tors. theta energy: -53.644
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -657.273204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.273204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.417246 (E_RNA)
where:
Base-Base interactions energy: -469.523
where: short stacking energy: -193.787
Base-Backbone interact. energy: -0.340
local terms energy: -187.554605
where:
bonds (distance) C4'-P energy: -33.095
bonds (distance) P-C4' energy: -34.664
flat angles C4'-P-C4' energy: -37.911
flat angles P-C4'-P energy: -29.817
tors. eta vs tors. theta energy: -52.068
Dist. restrs. and SS energy: 0.144 (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: 5
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -634.831284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.831284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.127617 (E_RNA)
where:
Base-Base interactions energy: -455.198
where: short stacking energy: -180.355
Base-Backbone interact. energy: 1.162
local terms energy: -181.091842
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -30.389
flat angles C4'-P-C4' energy: -42.733
flat angles P-C4'-P energy: -27.892
tors. eta vs tors. theta energy: -50.266
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -627.985406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.985406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.152406 (E_RNA)
where:
Base-Base interactions energy: -436.394
where: short stacking energy: -168.535
Base-Backbone interact. energy: -0.702
local terms energy: -192.056522
where:
bonds (distance) C4'-P energy: -34.513
bonds (distance) P-C4' energy: -36.879
flat angles C4'-P-C4' energy: -38.513
flat angles P-C4'-P energy: -26.933
tors. eta vs tors. theta energy: -55.218
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -610.488189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.488189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.510124 (E_RNA)
where:
Base-Base interactions energy: -445.437
where: short stacking energy: -178.991
Base-Backbone interact. energy: -2.791
local terms energy: -163.282275
where:
bonds (distance) C4'-P energy: -33.966
bonds (distance) P-C4' energy: -27.673
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -45.362
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -600.214904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.214904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.152888 (E_RNA)
where:
Base-Base interactions energy: -439.594
where: short stacking energy: -170.561
Base-Backbone interact. energy: -0.505
local terms energy: -161.053400
where:
bonds (distance) C4'-P energy: -34.899
bonds (distance) P-C4' energy: -24.425
flat angles C4'-P-C4' energy: -34.880
flat angles P-C4'-P energy: -18.625
tors. eta vs tors. theta energy: -48.223
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -744.369652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.369652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.663096 (E_RNA)
where:
Base-Base interactions energy: -535.742
where: short stacking energy: -219.399
Base-Backbone interact. energy: -0.510
local terms energy: -208.411079
where:
bonds (distance) C4'-P energy: -35.671
bonds (distance) P-C4' energy: -40.812
flat angles C4'-P-C4' energy: -44.339
flat angles P-C4'-P energy: -28.272
tors. eta vs tors. theta energy: -59.318
Dist. restrs. and SS energy: 0.293 (S_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: 128
Temperature: 0.950000
Total energy: -711.558061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.558061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.721755 (E_RNA)
where:
Base-Base interactions energy: -498.799
where: short stacking energy: -219.837
Base-Backbone interact. energy: -0.589
local terms energy: -212.333877
where:
bonds (distance) C4'-P energy: -41.600
bonds (distance) P-C4' energy: -34.877
flat angles C4'-P-C4' energy: -46.052
flat angles P-C4'-P energy: -27.094
tors. eta vs tors. theta energy: -62.711
Dist. restrs. and SS energy: 0.164 (S_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: 128
Temperature: 1.000000
Total energy: -703.282207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.282207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.428836 (E_RNA)
where:
Base-Base interactions energy: -495.120
where: short stacking energy: -206.676
Base-Backbone interact. energy: 0.026
local terms energy: -208.334041
where:
bonds (distance) C4'-P energy: -38.131
bonds (distance) P-C4' energy: -36.712
flat angles C4'-P-C4' energy: -43.395
flat angles P-C4'-P energy: -33.670
tors. eta vs tors. theta energy: -56.426
Dist. restrs. and SS energy: 0.147 (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: 10
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -686.776282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.776282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.206352 (E_RNA)
where:
Base-Base interactions energy: -486.687
where: short stacking energy: -209.274
Base-Backbone interact. energy: -0.588
local terms energy: -199.931276
where:
bonds (distance) C4'-P energy: -27.279
bonds (distance) P-C4' energy: -40.429
flat angles C4'-P-C4' energy: -41.096
flat angles P-C4'-P energy: -29.562
tors. eta vs tors. theta energy: -61.565
Dist. restrs. and SS energy: 0.430 (S_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: 128
Temperature: 1.100000
Total energy: -665.634726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.634726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.089790 (E_RNA)
where:
Base-Base interactions energy: -467.536
where: short stacking energy: -196.251
Base-Backbone interact. energy: -0.531
local terms energy: -198.022848
where:
bonds (distance) C4'-P energy: -34.099
bonds (distance) P-C4' energy: -35.026
flat angles C4'-P-C4' energy: -41.036
flat angles P-C4'-P energy: -31.977
tors. eta vs tors. theta energy: -55.885
Dist. restrs. and SS energy: 0.455 (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: 6
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -661.354352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.354352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.677461 (E_RNA)
where:
Base-Base interactions energy: -491.854
where: short stacking energy: -192.270
Base-Backbone interact. energy: 3.672
local terms energy: -173.495633
where:
bonds (distance) C4'-P energy: -28.557
bonds (distance) P-C4' energy: -31.295
flat angles C4'-P-C4' energy: -31.970
flat angles P-C4'-P energy: -27.826
tors. eta vs tors. theta energy: -53.848
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -642.259689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.259689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.181272 (E_RNA)
where:
Base-Base interactions energy: -461.378
where: short stacking energy: -194.126
Base-Backbone interact. energy: -0.400
local terms energy: -181.402430
where:
bonds (distance) C4'-P energy: -28.806
bonds (distance) P-C4' energy: -34.854
flat angles C4'-P-C4' energy: -37.782
flat angles P-C4'-P energy: -27.584
tors. eta vs tors. theta energy: -52.376
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -642.040840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.040840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.816593 (E_RNA)
where:
Base-Base interactions energy: -458.382
where: short stacking energy: -188.817
Base-Backbone interact. energy: -0.540
local terms energy: -183.894532
where:
bonds (distance) C4'-P energy: -32.263
bonds (distance) P-C4' energy: -28.661
flat angles C4'-P-C4' energy: -41.240
flat angles P-C4'-P energy: -29.373
tors. eta vs tors. theta energy: -52.356
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -617.730682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.730682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.339760 (E_RNA)
where:
Base-Base interactions energy: -454.620
where: short stacking energy: -188.107
Base-Backbone interact. energy: -0.335
local terms energy: -163.385323
where:
bonds (distance) C4'-P energy: -26.207
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -54.993
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -605.923812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.923812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.391401 (E_RNA)
where:
Base-Base interactions energy: -447.134
where: short stacking energy: -187.494
Base-Backbone interact. energy: -0.325
local terms energy: -158.932789
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -28.579
flat angles C4'-P-C4' energy: -38.787
flat angles P-C4'-P energy: -20.663
tors. eta vs tors. theta energy: -43.588
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -724.847279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.847279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.141992 (E_RNA)
where:
Base-Base interactions energy: -523.484
where: short stacking energy: -210.521
Base-Backbone interact. energy: -2.685
local terms energy: -198.973026
where:
bonds (distance) C4'-P energy: -39.469
bonds (distance) P-C4' energy: -34.969
flat angles C4'-P-C4' energy: -41.016
flat angles P-C4'-P energy: -25.318
tors. eta vs tors. theta energy: -58.201
Dist. restrs. and SS energy: 0.295 (S_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: 129
Temperature: 0.950000
Total energy: -706.166765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.166765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.291964 (E_RNA)
where:
Base-Base interactions energy: -504.684
where: short stacking energy: -212.522
Base-Backbone interact. energy: -0.364
local terms energy: -201.244059
where:
bonds (distance) C4'-P energy: -33.961
bonds (distance) P-C4' energy: -34.777
flat angles C4'-P-C4' energy: -43.313
flat angles P-C4'-P energy: -29.923
tors. eta vs tors. theta energy: -59.270
Dist. restrs. and SS energy: 0.125 (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: 2
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -700.600215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.600215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.867203 (E_RNA)
where:
Base-Base interactions energy: -491.287
where: short stacking energy: -206.601
Base-Backbone interact. energy: -1.349
local terms energy: -208.231472
where:
bonds (distance) C4'-P energy: -37.166
bonds (distance) P-C4' energy: -35.201
flat angles C4'-P-C4' energy: -44.156
flat angles P-C4'-P energy: -27.667
tors. eta vs tors. theta energy: -64.041
Dist. restrs. and SS energy: 0.267 (S_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: 129
Temperature: 1.050000
Total energy: -675.189270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.189270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.594531 (E_RNA)
where:
Base-Base interactions energy: -485.127
where: short stacking energy: -201.278
Base-Backbone interact. energy: -0.178
local terms energy: -190.289513
where:
bonds (distance) C4'-P energy: -29.262
bonds (distance) P-C4' energy: -39.094
flat angles C4'-P-C4' energy: -38.734
flat angles P-C4'-P energy: -29.254
tors. eta vs tors. theta energy: -53.946
Dist. restrs. and SS energy: 0.405 (S_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: 129
Temperature: 1.100000
Total energy: -675.317702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.317702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.865049 (E_RNA)
where:
Base-Base interactions energy: -474.479
where: short stacking energy: -203.915
Base-Backbone interact. energy: -0.795
local terms energy: -200.591014
where:
bonds (distance) C4'-P energy: -38.621
bonds (distance) P-C4' energy: -29.547
flat angles C4'-P-C4' energy: -45.028
flat angles P-C4'-P energy: -29.757
tors. eta vs tors. theta energy: -57.637
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -672.165503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.165503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.343298 (E_RNA)
where:
Base-Base interactions energy: -493.763
where: short stacking energy: -201.666
Base-Backbone interact. energy: -0.155
local terms energy: -178.425239
where:
bonds (distance) C4'-P energy: -34.866
bonds (distance) P-C4' energy: -26.184
flat angles C4'-P-C4' energy: -35.123
flat angles P-C4'-P energy: -28.283
tors. eta vs tors. theta energy: -53.969
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -646.107014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.107014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.488830 (E_RNA)
where:
Base-Base interactions energy: -460.222
where: short stacking energy: -193.012
Base-Backbone interact. energy: -0.225
local terms energy: -186.042517
where:
bonds (distance) C4'-P energy: -35.703
bonds (distance) P-C4' energy: -29.373
flat angles C4'-P-C4' energy: -38.030
flat angles P-C4'-P energy: -26.469
tors. eta vs tors. theta energy: -56.467
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -637.620486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.620486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.545055 (E_RNA)
where:
Base-Base interactions energy: -455.646
where: short stacking energy: -187.649
Base-Backbone interact. energy: -1.023
local terms energy: -181.875587
where:
bonds (distance) C4'-P energy: -35.319
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -35.765
flat angles P-C4'-P energy: -27.410
tors. eta vs tors. theta energy: -52.715
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -617.875217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.875217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.541852 (E_RNA)
where:
Base-Base interactions energy: -454.645
where: short stacking energy: -185.655
Base-Backbone interact. energy: -0.963
local terms energy: -162.933116
where:
bonds (distance) C4'-P energy: -23.546
bonds (distance) P-C4' energy: -32.213
flat angles C4'-P-C4' energy: -35.799
flat angles P-C4'-P energy: -26.720
tors. eta vs tors. theta energy: -44.655
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -586.976671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.976671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.843688 (E_RNA)
where:
Base-Base interactions energy: -424.328
where: short stacking energy: -173.266
Base-Backbone interact. energy: -1.087
local terms energy: -162.428397
where:
bonds (distance) C4'-P energy: -26.501
bonds (distance) P-C4' energy: -37.949
flat angles C4'-P-C4' energy: -35.767
flat angles P-C4'-P energy: -21.268
tors. eta vs tors. theta energy: -40.943
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -715.790263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.790263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.830005 (E_RNA)
where:
Base-Base interactions energy: -520.112
where: short stacking energy: -211.485
Base-Backbone interact. energy: -0.648
local terms energy: -195.069838
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -38.618
flat angles C4'-P-C4' energy: -43.933
flat angles P-C4'-P energy: -29.483
tors. eta vs tors. theta energy: -56.900
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -706.094144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.094144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.304740 (E_RNA)
where:
Base-Base interactions energy: -492.599
where: short stacking energy: -210.157
Base-Backbone interact. energy: -0.937
local terms energy: -212.769318
where:
bonds (distance) C4'-P energy: -34.705
bonds (distance) P-C4' energy: -40.112
flat angles C4'-P-C4' energy: -47.161
flat angles P-C4'-P energy: -30.677
tors. eta vs tors. theta energy: -60.113
Dist. restrs. and SS energy: 0.211 (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: 2
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -683.432434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.432434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.954117 (E_RNA)
where:
Base-Base interactions energy: -476.872
where: short stacking energy: -194.660
Base-Backbone interact. energy: -0.145
local terms energy: -206.937147
where:
bonds (distance) C4'-P energy: -35.121
bonds (distance) P-C4' energy: -42.184
flat angles C4'-P-C4' energy: -44.838
flat angles P-C4'-P energy: -29.156
tors. eta vs tors. theta energy: -55.637
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -676.192435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.192435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.284539 (E_RNA)
where:
Base-Base interactions energy: -482.680
where: short stacking energy: -195.779
Base-Backbone interact. energy: -1.164
local terms energy: -192.440421
where:
bonds (distance) C4'-P energy: -31.113
bonds (distance) P-C4' energy: -37.371
flat angles C4'-P-C4' energy: -40.857
flat angles P-C4'-P energy: -31.671
tors. eta vs tors. theta energy: -51.429
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -691.039062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.039062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.710246 (E_RNA)
where:
Base-Base interactions energy: -499.467
where: short stacking energy: -192.341
Base-Backbone interact. energy: -1.376
local terms energy: -190.866814
where:
bonds (distance) C4'-P energy: -40.853
bonds (distance) P-C4' energy: -32.398
flat angles C4'-P-C4' energy: -40.971
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -52.797
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -647.288667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.288667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.689963 (E_RNA)
where:
Base-Base interactions energy: -460.730
where: short stacking energy: -187.786
Base-Backbone interact. energy: -1.313
local terms energy: -185.647443
where:
bonds (distance) C4'-P energy: -31.214
bonds (distance) P-C4' energy: -36.914
flat angles C4'-P-C4' energy: -38.137
flat angles P-C4'-P energy: -27.292
tors. eta vs tors. theta energy: -52.091
Dist. restrs. and SS energy: 0.401 (S_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: 130
Temperature: 1.200000
Total energy: -642.799854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.799854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.382633 (E_RNA)
where:
Base-Base interactions energy: -452.908
where: short stacking energy: -190.646
Base-Backbone interact. energy: 0.150
local terms energy: -190.624586
where:
bonds (distance) C4'-P energy: -38.208
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -42.506
flat angles P-C4'-P energy: -27.272
tors. eta vs tors. theta energy: -52.643
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -632.708985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.708985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.964300 (E_RNA)
where:
Base-Base interactions energy: -457.462
where: short stacking energy: -189.670
Base-Backbone interact. energy: 0.877
local terms energy: -176.379950
where:
bonds (distance) C4'-P energy: -30.936
bonds (distance) P-C4' energy: -34.284
flat angles C4'-P-C4' energy: -38.507
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -50.610
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -607.083915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.083915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.623658 (E_RNA)
where:
Base-Base interactions energy: -449.049
where: short stacking energy: -185.600
Base-Backbone interact. energy: -0.174
local terms energy: -158.399908
where:
bonds (distance) C4'-P energy: -23.351
bonds (distance) P-C4' energy: -30.655
flat angles C4'-P-C4' energy: -31.728
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -50.473
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -591.508837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.508837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.646342 (E_RNA)
where:
Base-Base interactions energy: -437.731
where: short stacking energy: -172.073
Base-Backbone interact. energy: 0.458
local terms energy: -155.373124
where:
bonds (distance) C4'-P energy: -26.435
bonds (distance) P-C4' energy: -19.950
flat angles C4'-P-C4' energy: -36.942
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -49.759
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -718.188750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.188750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.481345 (E_RNA)
where:
Base-Base interactions energy: -512.883
where: short stacking energy: -209.253
Base-Backbone interact. energy: -0.580
local terms energy: -205.019054
where:
bonds (distance) C4'-P energy: -35.518
bonds (distance) P-C4' energy: -38.179
flat angles C4'-P-C4' energy: -44.234
flat angles P-C4'-P energy: -28.259
tors. eta vs tors. theta energy: -58.828
Dist. restrs. and SS energy: 0.293 (S_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: 131
Temperature: 0.950000
Total energy: -712.090452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.090452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.262687 (E_RNA)
where:
Base-Base interactions energy: -499.671
where: short stacking energy: -215.594
Base-Backbone interact. energy: -0.108
local terms energy: -212.483767
where:
bonds (distance) C4'-P energy: -36.892
bonds (distance) P-C4' energy: -38.592
flat angles C4'-P-C4' energy: -44.735
flat angles P-C4'-P energy: -31.983
tors. eta vs tors. theta energy: -60.283
Dist. restrs. and SS energy: 0.172 (S_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: 131
Temperature: 1.000000
Total energy: -705.494855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.494855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.193790 (E_RNA)
where:
Base-Base interactions energy: -499.771
where: short stacking energy: -214.113
Base-Backbone interact. energy: -0.103
local terms energy: -206.319125
where:
bonds (distance) C4'-P energy: -39.158
bonds (distance) P-C4' energy: -36.443
flat angles C4'-P-C4' energy: -44.538
flat angles P-C4'-P energy: -25.130
tors. eta vs tors. theta energy: -61.050
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -695.244993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.244993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.826473 (E_RNA)
where:
Base-Base interactions energy: -495.467
where: short stacking energy: -196.001
Base-Backbone interact. energy: -0.738
local terms energy: -199.621940
where:
bonds (distance) C4'-P energy: -41.425
bonds (distance) P-C4' energy: -34.057
flat angles C4'-P-C4' energy: -38.370
flat angles P-C4'-P energy: -32.105
tors. eta vs tors. theta energy: -53.665
Dist. restrs. and SS energy: 0.581 (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: 3
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -665.120350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.120350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.350451 (E_RNA)
where:
Base-Base interactions energy: -471.728
where: short stacking energy: -194.391
Base-Backbone interact. energy: -0.189
local terms energy: -193.433182
where:
bonds (distance) C4'-P energy: -28.461
bonds (distance) P-C4' energy: -38.203
flat angles C4'-P-C4' energy: -37.428
flat angles P-C4'-P energy: -32.346
tors. eta vs tors. theta energy: -56.996
Dist. restrs. and SS energy: 0.230 (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: 10
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -668.206416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.206416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.604050 (E_RNA)
where:
Base-Base interactions energy: -470.895
where: short stacking energy: -193.632
Base-Backbone interact. energy: -0.629
local terms energy: -197.079948
where:
bonds (distance) C4'-P energy: -37.092
bonds (distance) P-C4' energy: -37.052
flat angles C4'-P-C4' energy: -41.402
flat angles P-C4'-P energy: -26.982
tors. eta vs tors. theta energy: -54.551
Dist. restrs. and SS energy: 0.398 (S_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: 131
Temperature: 1.200000
Total energy: -648.520753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.520753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.570996 (E_RNA)
where:
Base-Base interactions energy: -471.453
where: short stacking energy: -197.562
Base-Backbone interact. energy: -0.727
local terms energy: -177.391782
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -31.649
flat angles C4'-P-C4' energy: -41.535
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -53.882
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: 8, replica: 4
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -603.427115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.427115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.544818 (E_RNA)
where:
Base-Base interactions energy: -442.453
where: short stacking energy: -178.768
Base-Backbone interact. energy: -0.128
local terms energy: -160.964147
where:
bonds (distance) C4'-P energy: -33.706
bonds (distance) P-C4' energy: -21.028
flat angles C4'-P-C4' energy: -37.773
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -49.671
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -610.819040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.819040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.268984 (E_RNA)
where:
Base-Base interactions energy: -448.374
where: short stacking energy: -181.923
Base-Backbone interact. energy: 0.547
local terms energy: -163.441958
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -35.279
flat angles C4'-P-C4' energy: -29.803
flat angles P-C4'-P energy: -23.239
tors. eta vs tors. theta energy: -48.829
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -608.980674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.980674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.805902 (E_RNA)
where:
Base-Base interactions energy: -445.800
where: short stacking energy: -188.124
Base-Backbone interact. energy: -0.369
local terms energy: -163.636912
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -32.273
flat angles P-C4'-P energy: -16.801
tors. eta vs tors. theta energy: -58.119
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: 1, replica: 8
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -731.721847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.721847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.900950 (E_RNA)
where:
Base-Base interactions energy: -518.038
where: short stacking energy: -205.028
Base-Backbone interact. energy: -0.758
local terms energy: -213.104853
where:
bonds (distance) C4'-P energy: -40.851
bonds (distance) P-C4' energy: -42.113
flat angles C4'-P-C4' energy: -44.654
flat angles P-C4'-P energy: -28.731
tors. eta vs tors. theta energy: -56.756
Dist. restrs. and SS energy: 0.179 (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: 1
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -709.215142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.215142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.481694 (E_RNA)
where:
Base-Base interactions energy: -498.896
where: short stacking energy: -210.309
Base-Backbone interact. energy: -0.517
local terms energy: -210.068535
where:
bonds (distance) C4'-P energy: -34.965
bonds (distance) P-C4' energy: -41.731
flat angles C4'-P-C4' energy: -39.059
flat angles P-C4'-P energy: -32.172
tors. eta vs tors. theta energy: -62.142
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -704.266515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.266515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.589049 (E_RNA)
where:
Base-Base interactions energy: -515.660
where: short stacking energy: -209.067
Base-Backbone interact. energy: -0.235
local terms energy: -188.694246
where:
bonds (distance) C4'-P energy: -28.576
bonds (distance) P-C4' energy: -31.222
flat angles C4'-P-C4' energy: -47.142
flat angles P-C4'-P energy: -29.027
tors. eta vs tors. theta energy: -52.728
Dist. restrs. and SS energy: 0.323 (S_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: 132
Temperature: 1.050000
Total energy: -694.641376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.641376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.210689 (E_RNA)
where:
Base-Base interactions energy: -487.435
where: short stacking energy: -209.041
Base-Backbone interact. energy: -0.772
local terms energy: -207.004320
where:
bonds (distance) C4'-P energy: -34.449
bonds (distance) P-C4' energy: -41.217
flat angles C4'-P-C4' energy: -44.498
flat angles P-C4'-P energy: -25.462
tors. eta vs tors. theta energy: -61.379
Dist. restrs. and SS energy: 0.569 (S_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: 132
Temperature: 1.100000
Total energy: -668.306079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.306079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.731656 (E_RNA)
where:
Base-Base interactions energy: -481.024
where: short stacking energy: -202.605
Base-Backbone interact. energy: -0.712
local terms energy: -186.995362
where:
bonds (distance) C4'-P energy: -27.471
bonds (distance) P-C4' energy: -36.546
flat angles C4'-P-C4' energy: -36.148
flat angles P-C4'-P energy: -28.163
tors. eta vs tors. theta energy: -58.668
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -646.475417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.475417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.675568 (E_RNA)
where:
Base-Base interactions energy: -462.360
where: short stacking energy: -190.143
Base-Backbone interact. energy: -0.295
local terms energy: -184.020812
where:
bonds (distance) C4'-P energy: -29.499
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -40.194
flat angles P-C4'-P energy: -26.702
tors. eta vs tors. theta energy: -55.793
Dist. restrs. and SS energy: 0.200 (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: 9
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -650.261855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.261855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.421571 (E_RNA)
where:
Base-Base interactions energy: -457.302
where: short stacking energy: -190.026
Base-Backbone interact. energy: 1.104
local terms energy: -195.223931
where:
bonds (distance) C4'-P energy: -36.723
bonds (distance) P-C4' energy: -40.138
flat angles C4'-P-C4' energy: -37.676
flat angles P-C4'-P energy: -26.434
tors. eta vs tors. theta energy: -54.253
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -633.298097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.298097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.070503 (E_RNA)
where:
Base-Base interactions energy: -447.288
where: short stacking energy: -185.767
Base-Backbone interact. energy: 0.324
local terms energy: -188.106103
where:
bonds (distance) C4'-P energy: -33.117
bonds (distance) P-C4' energy: -39.973
flat angles C4'-P-C4' energy: -34.804
flat angles P-C4'-P energy: -25.711
tors. eta vs tors. theta energy: -54.501
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -608.722592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.722592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.605684 (E_RNA)
where:
Base-Base interactions energy: -426.457
where: short stacking energy: -165.641
Base-Backbone interact. energy: 0.276
local terms energy: -183.424968
where:
bonds (distance) C4'-P energy: -38.110
bonds (distance) P-C4' energy: -31.101
flat angles C4'-P-C4' energy: -34.781
flat angles P-C4'-P energy: -31.925
tors. eta vs tors. theta energy: -47.509
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -599.532590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.532590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.902022 (E_RNA)
where:
Base-Base interactions energy: -423.165
where: short stacking energy: -169.043
Base-Backbone interact. energy: -0.533
local terms energy: -176.204454
where:
bonds (distance) C4'-P energy: -35.674
bonds (distance) P-C4' energy: -30.809
flat angles C4'-P-C4' energy: -37.011
flat angles P-C4'-P energy: -22.861
tors. eta vs tors. theta energy: -49.849
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -719.201454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.201454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.498462 (E_RNA)
where:
Base-Base interactions energy: -518.784
where: short stacking energy: -214.856
Base-Backbone interact. energy: -0.281
local terms energy: -200.432749
where:
bonds (distance) C4'-P energy: -37.154
bonds (distance) P-C4' energy: -38.933
flat angles C4'-P-C4' energy: -34.770
flat angles P-C4'-P energy: -32.648
tors. eta vs tors. theta energy: -56.927
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -714.376016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.376016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.880045 (E_RNA)
where:
Base-Base interactions energy: -527.045
where: short stacking energy: -216.919
Base-Backbone interact. energy: -0.336
local terms energy: -187.498443
where:
bonds (distance) C4'-P energy: -36.458
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -38.812
flat angles P-C4'-P energy: -29.377
tors. eta vs tors. theta energy: -53.940
Dist. restrs. and SS energy: 0.504 (S_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: 133
Temperature: 1.000000
Total energy: -705.041361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.041361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.184155 (E_RNA)
where:
Base-Base interactions energy: -495.589
where: short stacking energy: -204.954
Base-Backbone interact. energy: -1.158
local terms energy: -208.436689
where:
bonds (distance) C4'-P energy: -35.497
bonds (distance) P-C4' energy: -44.365
flat angles C4'-P-C4' energy: -41.752
flat angles P-C4'-P energy: -30.708
tors. eta vs tors. theta energy: -56.115
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -684.235025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.235025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.678054 (E_RNA)
where:
Base-Base interactions energy: -490.947
where: short stacking energy: -207.845
Base-Backbone interact. energy: -0.882
local terms energy: -192.849247
where:
bonds (distance) C4'-P energy: -30.256
bonds (distance) P-C4' energy: -37.686
flat angles C4'-P-C4' energy: -39.985
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -61.019
Dist. restrs. and SS energy: 0.443 (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: 2
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -684.247146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.247146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.544288 (E_RNA)
where:
Base-Base interactions energy: -484.018
where: short stacking energy: -199.786
Base-Backbone interact. energy: -0.281
local terms energy: -200.245948
where:
bonds (distance) C4'-P energy: -33.849
bonds (distance) P-C4' energy: -40.001
flat angles C4'-P-C4' energy: -40.177
flat angles P-C4'-P energy: -32.811
tors. eta vs tors. theta energy: -53.407
Dist. restrs. and SS energy: 0.297 (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: 9
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -650.304842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.304842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.427053 (E_RNA)
where:
Base-Base interactions energy: -462.460
where: short stacking energy: -187.018
Base-Backbone interact. energy: -0.405
local terms energy: -187.561485
where:
bonds (distance) C4'-P energy: -36.060
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -36.817
flat angles P-C4'-P energy: -27.197
tors. eta vs tors. theta energy: -58.944
Dist. restrs. and SS energy: 0.122 (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: 3
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -635.444214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.444214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.656285 (E_RNA)
where:
Base-Base interactions energy: -454.976
where: short stacking energy: -174.437
Base-Backbone interact. energy: -0.581
local terms energy: -180.099049
where:
bonds (distance) C4'-P energy: -29.157
bonds (distance) P-C4' energy: -33.021
flat angles C4'-P-C4' energy: -42.675
flat angles P-C4'-P energy: -27.613
tors. eta vs tors. theta energy: -47.634
Dist. restrs. and SS energy: 0.212 (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: 5
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -627.397154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.397154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.854326 (E_RNA)
where:
Base-Base interactions energy: -454.431
where: short stacking energy: -188.465
Base-Backbone interact. energy: -0.496
local terms energy: -172.927249
where:
bonds (distance) C4'-P energy: -20.015
bonds (distance) P-C4' energy: -31.046
flat angles C4'-P-C4' energy: -41.234
flat angles P-C4'-P energy: -26.600
tors. eta vs tors. theta energy: -54.033
Dist. restrs. and SS energy: 0.457 (S_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: 133
Temperature: 1.300000
Total energy: -611.765562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.765562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.260604 (E_RNA)
where:
Base-Base interactions energy: -443.364
where: short stacking energy: -181.418
Base-Backbone interact. energy: -0.177
local terms energy: -168.719746
where:
bonds (distance) C4'-P energy: -33.661
bonds (distance) P-C4' energy: -36.552
flat angles C4'-P-C4' energy: -36.288
flat angles P-C4'-P energy: -22.470
tors. eta vs tors. theta energy: -39.748
Dist. restrs. and SS energy: 0.495 (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: 7
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -587.341652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.341652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.389742 (E_RNA)
where:
Base-Base interactions energy: -422.144
where: short stacking energy: -171.452
Base-Backbone interact. energy: -1.036
local terms energy: -165.210189
where:
bonds (distance) C4'-P energy: -22.823
bonds (distance) P-C4' energy: -39.289
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -28.727
tors. eta vs tors. theta energy: -42.198
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -713.729015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.729015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.105734 (E_RNA)
where:
Base-Base interactions energy: -526.545
where: short stacking energy: -214.401
Base-Backbone interact. energy: -0.962
local terms energy: -186.598586
where:
bonds (distance) C4'-P energy: -33.828
bonds (distance) P-C4' energy: -34.055
flat angles C4'-P-C4' energy: -39.237
flat angles P-C4'-P energy: -26.721
tors. eta vs tors. theta energy: -52.758
Dist. restrs. and SS energy: 0.377 (S_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: 134
Temperature: 0.950000
Total energy: -712.665704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.665704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.863954 (E_RNA)
where:
Base-Base interactions energy: -511.703
where: short stacking energy: -205.985
Base-Backbone interact. energy: -0.259
local terms energy: -200.901430
where:
bonds (distance) C4'-P energy: -39.112
bonds (distance) P-C4' energy: -40.113
flat angles C4'-P-C4' energy: -37.093
flat angles P-C4'-P energy: -29.617
tors. eta vs tors. theta energy: -54.967
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -694.778471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.778471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.831793 (E_RNA)
where:
Base-Base interactions energy: -485.326
where: short stacking energy: -201.478
Base-Backbone interact. energy: -0.545
local terms energy: -208.960583
where:
bonds (distance) C4'-P energy: -42.707
bonds (distance) P-C4' energy: -38.754
flat angles C4'-P-C4' energy: -38.754
flat angles P-C4'-P energy: -27.518
tors. eta vs tors. theta energy: -61.228
Dist. restrs. and SS energy: 0.053 (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: 1
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -683.678337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.678337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.773784 (E_RNA)
where:
Base-Base interactions energy: -485.994
where: short stacking energy: -193.584
Base-Backbone interact. energy: -0.367
local terms energy: -197.413297
where:
bonds (distance) C4'-P energy: -34.112
bonds (distance) P-C4' energy: -35.497
flat angles C4'-P-C4' energy: -42.439
flat angles P-C4'-P energy: -30.832
tors. eta vs tors. theta energy: -54.533
Dist. restrs. and SS energy: 0.095 (S_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: 134
Temperature: 1.100000
Total energy: -672.186067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.186067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.601252 (E_RNA)
where:
Base-Base interactions energy: -486.056
where: short stacking energy: -211.698
Base-Backbone interact. energy: 0.387
local terms energy: -186.932497
where:
bonds (distance) C4'-P energy: -28.392
bonds (distance) P-C4' energy: -33.262
flat angles C4'-P-C4' energy: -39.932
flat angles P-C4'-P energy: -28.135
tors. eta vs tors. theta energy: -57.210
Dist. restrs. and SS energy: 0.415 (S_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: 134
Temperature: 1.150000
Total energy: -648.407417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.407417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.567830 (E_RNA)
where:
Base-Base interactions energy: -465.458
where: short stacking energy: -192.836
Base-Backbone interact. energy: -1.495
local terms energy: -182.614353
where:
bonds (distance) C4'-P energy: -32.999
bonds (distance) P-C4' energy: -27.953
flat angles C4'-P-C4' energy: -41.180
flat angles P-C4'-P energy: -24.853
tors. eta vs tors. theta energy: -55.629
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -653.835049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.835049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.287689 (E_RNA)
where:
Base-Base interactions energy: -466.726
where: short stacking energy: -195.978
Base-Backbone interact. energy: -1.360
local terms energy: -186.201359
where:
bonds (distance) C4'-P energy: -29.677
bonds (distance) P-C4' energy: -33.496
flat angles C4'-P-C4' energy: -41.761
flat angles P-C4'-P energy: -26.614
tors. eta vs tors. theta energy: -54.653
Dist. restrs. and SS energy: 0.453 (S_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: -633.316586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.316586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.635032 (E_RNA)
where:
Base-Base interactions energy: -453.135
where: short stacking energy: -178.090
Base-Backbone interact. energy: -1.706
local terms energy: -178.794432
where:
bonds (distance) C4'-P energy: -30.854
bonds (distance) P-C4' energy: -38.420
flat angles C4'-P-C4' energy: -36.693
flat angles P-C4'-P energy: -25.945
tors. eta vs tors. theta energy: -46.882
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -611.842017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.842017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.238970 (E_RNA)
where:
Base-Base interactions energy: -448.208
where: short stacking energy: -181.173
Base-Backbone interact. energy: -0.524
local terms energy: -163.507001
where:
bonds (distance) C4'-P energy: -29.316
bonds (distance) P-C4' energy: -35.514
flat angles C4'-P-C4' energy: -37.681
flat angles P-C4'-P energy: -13.426
tors. eta vs tors. theta energy: -47.570
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -610.879175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.879175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.506876 (E_RNA)
where:
Base-Base interactions energy: -442.466
where: short stacking energy: -182.254
Base-Backbone interact. energy: -0.673
local terms energy: -168.368237
where:
bonds (distance) C4'-P energy: -31.029
bonds (distance) P-C4' energy: -26.090
flat angles C4'-P-C4' energy: -41.520
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -45.790
Dist. restrs. and SS energy: 0.628 (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: 6
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -721.668002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.668002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.841735 (E_RNA)
where:
Base-Base interactions energy: -512.133
where: short stacking energy: -211.793
Base-Backbone interact. energy: 2.375
local terms energy: -212.083432
where:
bonds (distance) C4'-P energy: -40.197
bonds (distance) P-C4' energy: -36.256
flat angles C4'-P-C4' energy: -44.913
flat angles P-C4'-P energy: -31.791
tors. eta vs tors. theta energy: -58.928
Dist. restrs. and SS energy: 0.174 (S_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: 135
Temperature: 0.950000
Total energy: -713.705546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.705546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.028283 (E_RNA)
where:
Base-Base interactions energy: -512.358
where: short stacking energy: -213.818
Base-Backbone interact. energy: 1.894
local terms energy: -203.564299
where:
bonds (distance) C4'-P energy: -37.417
bonds (distance) P-C4' energy: -39.912
flat angles C4'-P-C4' energy: -41.668
flat angles P-C4'-P energy: -27.566
tors. eta vs tors. theta energy: -57.001
Dist. restrs. and SS energy: 0.323 (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: 10
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -690.111336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.111336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.253054 (E_RNA)
where:
Base-Base interactions energy: -485.530
where: short stacking energy: -206.343
Base-Backbone interact. energy: -1.241
local terms energy: -203.482098
where:
bonds (distance) C4'-P energy: -35.507
bonds (distance) P-C4' energy: -39.837
flat angles C4'-P-C4' energy: -39.249
flat angles P-C4'-P energy: -32.116
tors. eta vs tors. theta energy: -56.774
Dist. restrs. and SS energy: 0.142 (S_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: 135
Temperature: 1.050000
Total energy: -671.176006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.176006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.260935 (E_RNA)
where:
Base-Base interactions energy: -484.950
where: short stacking energy: -204.751
Base-Backbone interact. energy: -0.045
local terms energy: -186.266000
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -32.435
flat angles C4'-P-C4' energy: -41.209
flat angles P-C4'-P energy: -26.925
tors. eta vs tors. theta energy: -59.972
Dist. restrs. and SS energy: 0.085 (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: 1
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -659.051631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.051631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.237945 (E_RNA)
where:
Base-Base interactions energy: -468.319
where: short stacking energy: -191.011
Base-Backbone interact. energy: -0.105
local terms energy: -190.814537
where:
bonds (distance) C4'-P energy: -35.658
bonds (distance) P-C4' energy: -32.828
flat angles C4'-P-C4' energy: -34.852
flat angles P-C4'-P energy: -29.579
tors. eta vs tors. theta energy: -57.897
Dist. restrs. and SS energy: 0.186 (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: 135
Temperature: 1.150000
Total energy: -650.290693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.290693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.856924 (E_RNA)
where:
Base-Base interactions energy: -460.885
where: short stacking energy: -190.326
Base-Backbone interact. energy: -0.033
local terms energy: -189.938612
where:
bonds (distance) C4'-P energy: -37.078
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -37.806
flat angles P-C4'-P energy: -24.775
tors. eta vs tors. theta energy: -58.638
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -650.379421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.379421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.955219 (E_RNA)
where:
Base-Base interactions energy: -456.905
where: short stacking energy: -195.704
Base-Backbone interact. energy: -1.651
local terms energy: -192.398518
where:
bonds (distance) C4'-P energy: -36.565
bonds (distance) P-C4' energy: -31.403
flat angles C4'-P-C4' energy: -37.599
flat angles P-C4'-P energy: -26.150
tors. eta vs tors. theta energy: -60.682
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -638.500003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.500003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.034728 (E_RNA)
where:
Base-Base interactions energy: -468.662
where: short stacking energy: -196.559
Base-Backbone interact. energy: 1.003
local terms energy: -171.375797
where:
bonds (distance) C4'-P energy: -31.045
bonds (distance) P-C4' energy: -32.939
flat angles C4'-P-C4' energy: -38.854
flat angles P-C4'-P energy: -15.681
tors. eta vs tors. theta energy: -52.857
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -626.690641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.690641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.853573 (E_RNA)
where:
Base-Base interactions energy: -458.876
where: short stacking energy: -188.623
Base-Backbone interact. energy: -0.426
local terms energy: -168.551491
where:
bonds (distance) C4'-P energy: -26.027
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -40.854
flat angles P-C4'-P energy: -14.954
tors. eta vs tors. theta energy: -59.409
Dist. restrs. and SS energy: 1.163 (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: 4
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -609.037122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.037122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.195130 (E_RNA)
where:
Base-Base interactions energy: -434.748
where: short stacking energy: -180.758
Base-Backbone interact. energy: -0.872
local terms energy: -174.575156
where:
bonds (distance) C4'-P energy: -22.954
bonds (distance) P-C4' energy: -37.664
flat angles C4'-P-C4' energy: -36.920
flat angles P-C4'-P energy: -24.606
tors. eta vs tors. theta energy: -52.432
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -713.755407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.755407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.960474 (E_RNA)
where:
Base-Base interactions energy: -515.017
where: short stacking energy: -210.164
Base-Backbone interact. energy: 0.181
local terms energy: -199.124464
where:
bonds (distance) C4'-P energy: -34.748
bonds (distance) P-C4' energy: -38.196
flat angles C4'-P-C4' energy: -44.129
flat angles P-C4'-P energy: -28.136
tors. eta vs tors. theta energy: -53.916
Dist. restrs. and SS energy: 0.205 (S_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: 136
Temperature: 0.950000
Total energy: -714.792610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.792610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.042550 (E_RNA)
where:
Base-Base interactions energy: -505.181
where: short stacking energy: -197.298
Base-Backbone interact. energy: -0.806
local terms energy: -209.055763
where:
bonds (distance) C4'-P energy: -39.861
bonds (distance) P-C4' energy: -36.686
flat angles C4'-P-C4' energy: -41.596
flat angles P-C4'-P energy: -34.526
tors. eta vs tors. theta energy: -56.387
Dist. restrs. and SS energy: 0.250 (S_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: 136
Temperature: 1.000000
Total energy: -681.662061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.662061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.004391 (E_RNA)
where:
Base-Base interactions energy: -480.415
where: short stacking energy: -198.668
Base-Backbone interact. energy: 0.452
local terms energy: -202.041805
where:
bonds (distance) C4'-P energy: -38.015
bonds (distance) P-C4' energy: -40.490
flat angles C4'-P-C4' energy: -39.652
flat angles P-C4'-P energy: -30.295
tors. eta vs tors. theta energy: -53.590
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -690.322494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.322494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.594422 (E_RNA)
where:
Base-Base interactions energy: -488.921
where: short stacking energy: -214.160
Base-Backbone interact. energy: -0.025
local terms energy: -201.647928
where:
bonds (distance) C4'-P energy: -34.186
bonds (distance) P-C4' energy: -31.957
flat angles C4'-P-C4' energy: -43.111
flat angles P-C4'-P energy: -29.583
tors. eta vs tors. theta energy: -62.813
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -671.278890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.278890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.471961 (E_RNA)
where:
Base-Base interactions energy: -476.336
where: short stacking energy: -191.297
Base-Backbone interact. energy: -0.886
local terms energy: -195.249528
where:
bonds (distance) C4'-P energy: -36.749
bonds (distance) P-C4' energy: -35.398
flat angles C4'-P-C4' energy: -40.854
flat angles P-C4'-P energy: -26.093
tors. eta vs tors. theta energy: -56.155
Dist. restrs. and SS energy: 1.193 (S_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: 136
Temperature: 1.150000
Total energy: -648.730656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.730656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.366868 (E_RNA)
where:
Base-Base interactions energy: -462.595
where: short stacking energy: -185.135
Base-Backbone interact. energy: -0.343
local terms energy: -186.428127
where:
bonds (distance) C4'-P energy: -30.599
bonds (distance) P-C4' energy: -31.094
flat angles C4'-P-C4' energy: -39.521
flat angles P-C4'-P energy: -29.821
tors. eta vs tors. theta energy: -55.393
Dist. restrs. and SS energy: 0.636 (S_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: 136
Temperature: 1.200000
Total energy: -634.238954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.238954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.587171 (E_RNA)
where:
Base-Base interactions energy: -464.410
where: short stacking energy: -194.331
Base-Backbone interact. energy: -0.036
local terms energy: -170.141590
where:
bonds (distance) C4'-P energy: -35.036
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -35.660
flat angles P-C4'-P energy: -19.752
tors. eta vs tors. theta energy: -50.876
Dist. restrs. and SS energy: 0.348 (S_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: 136
Temperature: 1.250000
Total energy: -624.172021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.172021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.857860 (E_RNA)
where:
Base-Base interactions energy: -452.632
where: short stacking energy: -180.239
Base-Backbone interact. energy: -1.565
local terms energy: -170.660239
where:
bonds (distance) C4'-P energy: -33.635
bonds (distance) P-C4' energy: -33.710
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -22.976
tors. eta vs tors. theta energy: -48.421
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -623.750206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.750206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.848420 (E_RNA)
where:
Base-Base interactions energy: -434.385
where: short stacking energy: -185.304
Base-Backbone interact. energy: -0.393
local terms energy: -190.070466
where:
bonds (distance) C4'-P energy: -41.398
bonds (distance) P-C4' energy: -29.052
flat angles C4'-P-C4' energy: -37.944
flat angles P-C4'-P energy: -28.485
tors. eta vs tors. theta energy: -53.192
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: 10, replica: 4
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -602.679845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.679845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.146750 (E_RNA)
where:
Base-Base interactions energy: -436.475
where: short stacking energy: -179.770
Base-Backbone interact. energy: 2.367
local terms energy: -170.038849
where:
bonds (distance) C4'-P energy: -30.527
bonds (distance) P-C4' energy: -34.959
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -48.829
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: 1, replica: 8
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -724.240306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.240306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.451382 (E_RNA)
where:
Base-Base interactions energy: -530.281
where: short stacking energy: -218.215
Base-Backbone interact. energy: 0.714
local terms energy: -194.884509
where:
bonds (distance) C4'-P energy: -43.070
bonds (distance) P-C4' energy: -33.177
flat angles C4'-P-C4' energy: -39.569
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -57.646
Dist. restrs. and SS energy: 0.211 (S_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: 137
Temperature: 0.950000
Total energy: -693.181758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.181758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.941685 (E_RNA)
where:
Base-Base interactions energy: -486.732
where: short stacking energy: -198.255
Base-Backbone interact. energy: -1.122
local terms energy: -206.088449
where:
bonds (distance) C4'-P energy: -34.170
bonds (distance) P-C4' energy: -37.190
flat angles C4'-P-C4' energy: -39.033
flat angles P-C4'-P energy: -33.778
tors. eta vs tors. theta energy: -61.918
Dist. restrs. and SS energy: 0.760 (S_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: 137
Temperature: 1.000000
Total energy: -693.851575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.851575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.237688 (E_RNA)
where:
Base-Base interactions energy: -506.069
where: short stacking energy: -192.121
Base-Backbone interact. energy: -0.732
local terms energy: -187.436997
where:
bonds (distance) C4'-P energy: -34.900
bonds (distance) P-C4' energy: -39.028
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -29.485
tors. eta vs tors. theta energy: -52.038
Dist. restrs. and SS energy: 0.386 (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: 10
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -691.726112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.726112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.907753 (E_RNA)
where:
Base-Base interactions energy: -486.353
where: short stacking energy: -198.598
Base-Backbone interact. energy: 0.300
local terms energy: -205.854859
where:
bonds (distance) C4'-P energy: -37.684
bonds (distance) P-C4' energy: -38.311
flat angles C4'-P-C4' energy: -38.722
flat angles P-C4'-P energy: -29.177
tors. eta vs tors. theta energy: -61.962
Dist. restrs. and SS energy: 0.182 (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: 1
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -662.977629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.977629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.226305 (E_RNA)
where:
Base-Base interactions energy: -477.594
where: short stacking energy: -194.325
Base-Backbone interact. energy: -0.134
local terms energy: -185.498083
where:
bonds (distance) C4'-P energy: -31.722
bonds (distance) P-C4' energy: -28.559
flat angles C4'-P-C4' energy: -45.095
flat angles P-C4'-P energy: -30.525
tors. eta vs tors. theta energy: -49.598
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -643.842101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.842101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.937097 (E_RNA)
where:
Base-Base interactions energy: -469.830
where: short stacking energy: -185.548
Base-Backbone interact. energy: -1.992
local terms energy: -172.115173
where:
bonds (distance) C4'-P energy: -23.289
bonds (distance) P-C4' energy: -37.473
flat angles C4'-P-C4' energy: -41.860
flat angles P-C4'-P energy: -20.707
tors. eta vs tors. theta energy: -48.787
Dist. restrs. and SS energy: 0.095 (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: 5
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -649.532696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.532696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.042188 (E_RNA)
where:
Base-Base interactions energy: -461.443
where: short stacking energy: -183.198
Base-Backbone interact. energy: 0.141
local terms energy: -188.740494
where:
bonds (distance) C4'-P energy: -35.311
bonds (distance) P-C4' energy: -37.770
flat angles C4'-P-C4' energy: -41.055
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -54.195
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: 8, replica: 3
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -632.687270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.687270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.325232 (E_RNA)
where:
Base-Base interactions energy: -438.946
where: short stacking energy: -181.436
Base-Backbone interact. energy: -1.487
local terms energy: -192.892424
where:
bonds (distance) C4'-P energy: -36.194
bonds (distance) P-C4' energy: -37.166
flat angles C4'-P-C4' energy: -40.246
flat angles P-C4'-P energy: -28.350
tors. eta vs tors. theta energy: -50.937
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -617.472365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.472365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.176016 (E_RNA)
where:
Base-Base interactions energy: -445.826
where: short stacking energy: -191.437
Base-Backbone interact. energy: 1.114
local terms energy: -173.463518
where:
bonds (distance) C4'-P energy: -31.967
bonds (distance) P-C4' energy: -25.177
flat angles C4'-P-C4' energy: -37.315
flat angles P-C4'-P energy: -26.882
tors. eta vs tors. theta energy: -52.121
Dist. restrs. and SS energy: 0.704 (S_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: 137
Temperature: 1.350000
Total energy: -610.590367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.590367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.184520 (E_RNA)
where:
Base-Base interactions energy: -437.911
where: short stacking energy: -188.012
Base-Backbone interact. energy: 1.718
local terms energy: -174.992343
where:
bonds (distance) C4'-P energy: -33.695
bonds (distance) P-C4' energy: -23.544
flat angles C4'-P-C4' energy: -40.080
flat angles P-C4'-P energy: -27.851
tors. eta vs tors. theta energy: -49.822
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -731.106971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.106971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.301997 (E_RNA)
where:
Base-Base interactions energy: -533.939
where: short stacking energy: -212.455
Base-Backbone interact. energy: -0.467
local terms energy: -196.896113
where:
bonds (distance) C4'-P energy: -34.264
bonds (distance) P-C4' energy: -38.340
flat angles C4'-P-C4' energy: -40.064
flat angles P-C4'-P energy: -31.210
tors. eta vs tors. theta energy: -53.018
Dist. restrs. and SS energy: 0.195 (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: 2
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -706.251998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.251998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.394779 (E_RNA)
where:
Base-Base interactions energy: -502.659
where: short stacking energy: -212.479
Base-Backbone interact. energy: 0.805
local terms energy: -204.540484
where:
bonds (distance) C4'-P energy: -34.975
bonds (distance) P-C4' energy: -41.342
flat angles C4'-P-C4' energy: -41.889
flat angles P-C4'-P energy: -28.557
tors. eta vs tors. theta energy: -57.776
Dist. restrs. and SS energy: 0.143 (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: 10
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -694.440160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.440160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.737744 (E_RNA)
where:
Base-Base interactions energy: -493.642
where: short stacking energy: -202.193
Base-Backbone interact. energy: -0.677
local terms energy: -200.418394
where:
bonds (distance) C4'-P energy: -28.517
bonds (distance) P-C4' energy: -37.874
flat angles C4'-P-C4' energy: -45.459
flat angles P-C4'-P energy: -29.202
tors. eta vs tors. theta energy: -59.366
Dist. restrs. and SS energy: 0.298 (S_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: 138
Temperature: 1.050000
Total energy: -694.825817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.825817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.279432 (E_RNA)
where:
Base-Base interactions energy: -506.534
where: short stacking energy: -200.457
Base-Backbone interact. energy: 0.085
local terms energy: -188.830334
where:
bonds (distance) C4'-P energy: -30.641
bonds (distance) P-C4' energy: -41.104
flat angles C4'-P-C4' energy: -39.254
flat angles P-C4'-P energy: -27.276
tors. eta vs tors. theta energy: -50.555
Dist. restrs. and SS energy: 0.454 (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: 9
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -662.351350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.351350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.418672 (E_RNA)
where:
Base-Base interactions energy: -473.076
where: short stacking energy: -190.932
Base-Backbone interact. energy: -0.425
local terms energy: -188.917931
where:
bonds (distance) C4'-P energy: -34.267
bonds (distance) P-C4' energy: -33.806
flat angles C4'-P-C4' energy: -40.917
flat angles P-C4'-P energy: -26.937
tors. eta vs tors. theta energy: -52.992
Dist. restrs. and SS energy: 0.067 (S_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: 138
Temperature: 1.150000
Total energy: -668.209756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.209756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.769439 (E_RNA)
where:
Base-Base interactions energy: -484.972
where: short stacking energy: -209.497
Base-Backbone interact. energy: -0.527
local terms energy: -183.270420
where:
bonds (distance) C4'-P energy: -25.579
bonds (distance) P-C4' energy: -37.104
flat angles C4'-P-C4' energy: -38.834
flat angles P-C4'-P energy: -27.523
tors. eta vs tors. theta energy: -54.230
Dist. restrs. and SS energy: 0.560 (S_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: 138
Temperature: 1.200000
Total energy: -632.977736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.977736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.236636 (E_RNA)
where:
Base-Base interactions energy: -454.537
where: short stacking energy: -181.946
Base-Backbone interact. energy: -0.271
local terms energy: -178.428748
where:
bonds (distance) C4'-P energy: -34.636
bonds (distance) P-C4' energy: -31.424
flat angles C4'-P-C4' energy: -40.680
flat angles P-C4'-P energy: -25.334
tors. eta vs tors. theta energy: -46.355
Dist. restrs. and SS energy: 0.259 (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: 138
Temperature: 1.250000
Total energy: -627.015385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.015385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.383164 (E_RNA)
where:
Base-Base interactions energy: -455.963
where: short stacking energy: -187.037
Base-Backbone interact. energy: -0.126
local terms energy: -171.294181
where:
bonds (distance) C4'-P energy: -36.228
bonds (distance) P-C4' energy: -30.373
flat angles C4'-P-C4' energy: -36.058
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -45.336
Dist. restrs. and SS energy: 0.368 (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: 7
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -611.454613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.454613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.614319 (E_RNA)
where:
Base-Base interactions energy: -443.485
where: short stacking energy: -185.858
Base-Backbone interact. energy: -1.385
local terms energy: -167.744079
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -32.354
flat angles C4'-P-C4' energy: -35.941
flat angles P-C4'-P energy: -22.254
tors. eta vs tors. theta energy: -51.151
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -588.857138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.857138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.595548 (E_RNA)
where:
Base-Base interactions energy: -431.316
where: short stacking energy: -171.353
Base-Backbone interact. energy: 0.417
local terms energy: -158.696480
where:
bonds (distance) C4'-P energy: -24.489
bonds (distance) P-C4' energy: -31.498
flat angles C4'-P-C4' energy: -38.109
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -40.746
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -720.711800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.711800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.965549 (E_RNA)
where:
Base-Base interactions energy: -529.386
where: short stacking energy: -208.062
Base-Backbone interact. energy: -0.482
local terms energy: -191.097794
where:
bonds (distance) C4'-P energy: -32.960
bonds (distance) P-C4' energy: -36.169
flat angles C4'-P-C4' energy: -40.568
flat angles P-C4'-P energy: -29.653
tors. eta vs tors. theta energy: -51.748
Dist. restrs. and SS energy: 0.254 (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: 2
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -714.628246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.628246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.947089 (E_RNA)
where:
Base-Base interactions energy: -496.433
where: short stacking energy: -211.233
Base-Backbone interact. energy: 0.111
local terms energy: -218.625583
where:
bonds (distance) C4'-P energy: -43.519
bonds (distance) P-C4' energy: -37.522
flat angles C4'-P-C4' energy: -43.983
flat angles P-C4'-P energy: -33.493
tors. eta vs tors. theta energy: -60.109
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -696.294273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.294273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.659782 (E_RNA)
where:
Base-Base interactions energy: -493.779
where: short stacking energy: -205.101
Base-Backbone interact. energy: -0.237
local terms energy: -202.644013
where:
bonds (distance) C4'-P energy: -40.755
bonds (distance) P-C4' energy: -33.316
flat angles C4'-P-C4' energy: -40.555
flat angles P-C4'-P energy: -30.047
tors. eta vs tors. theta energy: -57.971
Dist. restrs. and SS energy: 0.366 (S_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: 139
Temperature: 1.050000
Total energy: -694.291795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.291795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.886080 (E_RNA)
where:
Base-Base interactions energy: -499.279
where: short stacking energy: -199.140
Base-Backbone interact. energy: -0.383
local terms energy: -195.223775
where:
bonds (distance) C4'-P energy: -29.824
bonds (distance) P-C4' energy: -34.520
flat angles C4'-P-C4' energy: -44.842
flat angles P-C4'-P energy: -30.590
tors. eta vs tors. theta energy: -55.447
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -664.195263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.195263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.583188 (E_RNA)
where:
Base-Base interactions energy: -465.971
where: short stacking energy: -194.700
Base-Backbone interact. energy: -0.921
local terms energy: -197.690627
where:
bonds (distance) C4'-P energy: -30.603
bonds (distance) P-C4' energy: -39.443
flat angles C4'-P-C4' energy: -43.031
flat angles P-C4'-P energy: -26.224
tors. eta vs tors. theta energy: -58.390
Dist. restrs. and SS energy: 0.388 (S_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: 139
Temperature: 1.150000
Total energy: -656.357040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.357040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.578579 (E_RNA)
where:
Base-Base interactions energy: -461.694
where: short stacking energy: -180.725
Base-Backbone interact. energy: -0.894
local terms energy: -193.990543
where:
bonds (distance) C4'-P energy: -39.757
bonds (distance) P-C4' energy: -40.692
flat angles C4'-P-C4' energy: -34.825
flat angles P-C4'-P energy: -26.702
tors. eta vs tors. theta energy: -52.014
Dist. restrs. and SS energy: 0.222 (S_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: 139
Temperature: 1.200000
Total energy: -635.486236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.486236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.784723 (E_RNA)
where:
Base-Base interactions energy: -454.653
where: short stacking energy: -181.538
Base-Backbone interact. energy: 0.887
local terms energy: -182.018567
where:
bonds (distance) C4'-P energy: -33.613
bonds (distance) P-C4' energy: -35.620
flat angles C4'-P-C4' energy: -40.047
flat angles P-C4'-P energy: -26.935
tors. eta vs tors. theta energy: -45.804
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -604.727869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.727869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.741469 (E_RNA)
where:
Base-Base interactions energy: -439.998
where: short stacking energy: -168.763
Base-Backbone interact. energy: -0.281
local terms energy: -165.462520
where:
bonds (distance) C4'-P energy: -31.367
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -36.840
flat angles P-C4'-P energy: -23.737
tors. eta vs tors. theta energy: -46.609
Dist. restrs. and SS energy: 1.014 (S_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: 139
Temperature: 1.300000
Total energy: -595.789632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.789632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.605098 (E_RNA)
where:
Base-Base interactions energy: -435.884
where: short stacking energy: -178.980
Base-Backbone interact. energy: -0.714
local terms energy: -160.007446
where:
bonds (distance) C4'-P energy: -28.282
bonds (distance) P-C4' energy: -21.950
flat angles C4'-P-C4' energy: -38.343
flat angles P-C4'-P energy: -23.502
tors. eta vs tors. theta energy: -47.931
Dist. restrs. and SS energy: 0.815 (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: 4
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -602.607780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.607780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.235349 (E_RNA)
where:
Base-Base interactions energy: -448.594
where: short stacking energy: -177.947
Base-Backbone interact. energy: -0.288
local terms energy: -154.354073
where:
bonds (distance) C4'-P energy: -20.978
bonds (distance) P-C4' energy: -31.915
flat angles C4'-P-C4' energy: -35.404
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -44.550
Dist. restrs. and SS energy: 0.628 (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: 8
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -720.767419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.767419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.262457 (E_RNA)
where:
Base-Base interactions energy: -518.833
where: short stacking energy: -211.912
Base-Backbone interact. energy: -1.032
local terms energy: -201.397587
where:
bonds (distance) C4'-P energy: -34.686
bonds (distance) P-C4' energy: -33.984
flat angles C4'-P-C4' energy: -39.629
flat angles P-C4'-P energy: -33.543
tors. eta vs tors. theta energy: -59.555
Dist. restrs. and SS energy: 0.495 (S_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: 140
Temperature: 0.950000
Total energy: -704.255117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.255117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.410497 (E_RNA)
where:
Base-Base interactions energy: -501.434
where: short stacking energy: -217.969
Base-Backbone interact. energy: -0.996
local terms energy: -201.980638
where:
bonds (distance) C4'-P energy: -30.254
bonds (distance) P-C4' energy: -33.147
flat angles C4'-P-C4' energy: -47.413
flat angles P-C4'-P energy: -34.368
tors. eta vs tors. theta energy: -56.800
Dist. restrs. and SS energy: 0.155 (S_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: 140
Temperature: 1.000000
Total energy: -689.397346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.397346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.564609 (E_RNA)
where:
Base-Base interactions energy: -490.268
where: short stacking energy: -194.746
Base-Backbone interact. energy: -0.215
local terms energy: -199.081642
where:
bonds (distance) C4'-P energy: -30.568
bonds (distance) P-C4' energy: -40.071
flat angles C4'-P-C4' energy: -41.104
flat angles P-C4'-P energy: -29.991
tors. eta vs tors. theta energy: -57.348
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -675.881104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.881104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.877974 (E_RNA)
where:
Base-Base interactions energy: -473.663
where: short stacking energy: -208.879
Base-Backbone interact. energy: -0.151
local terms energy: -203.063894
where:
bonds (distance) C4'-P energy: -34.546
bonds (distance) P-C4' energy: -38.776
flat angles C4'-P-C4' energy: -45.474
flat angles P-C4'-P energy: -26.459
tors. eta vs tors. theta energy: -57.810
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -663.350625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.350625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.752717 (E_RNA)
where:
Base-Base interactions energy: -466.394
where: short stacking energy: -184.746
Base-Backbone interact. energy: -1.233
local terms energy: -196.125339
where:
bonds (distance) C4'-P energy: -33.720
bonds (distance) P-C4' energy: -41.745
flat angles C4'-P-C4' energy: -46.590
flat angles P-C4'-P energy: -24.939
tors. eta vs tors. theta energy: -49.132
Dist. restrs. and SS energy: 0.402 (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: 1
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -648.731240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.731240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.149686 (E_RNA)
where:
Base-Base interactions energy: -467.327
where: short stacking energy: -188.408
Base-Backbone interact. energy: -0.029
local terms energy: -181.794120
where:
bonds (distance) C4'-P energy: -33.668
bonds (distance) P-C4' energy: -31.500
flat angles C4'-P-C4' energy: -42.322
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -52.964
Dist. restrs. and SS energy: 0.418 (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: 5
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -637.292983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.292983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.994948 (E_RNA)
where:
Base-Base interactions energy: -450.042
where: short stacking energy: -186.456
Base-Backbone interact. energy: -0.177
local terms energy: -187.775071
where:
bonds (distance) C4'-P energy: -34.571
bonds (distance) P-C4' energy: -34.872
flat angles C4'-P-C4' energy: -40.591
flat angles P-C4'-P energy: -28.842
tors. eta vs tors. theta energy: -48.899
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -617.306569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.306569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.058778 (E_RNA)
where:
Base-Base interactions energy: -446.023
where: short stacking energy: -175.596
Base-Backbone interact. energy: -0.020
local terms energy: -172.016180
where:
bonds (distance) C4'-P energy: -35.740
bonds (distance) P-C4' energy: -34.267
flat angles C4'-P-C4' energy: -37.631
flat angles P-C4'-P energy: -20.051
tors. eta vs tors. theta energy: -44.327
Dist. restrs. and SS energy: 0.752 (S_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: 140
Temperature: 1.300000
Total energy: -629.017738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.017738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.334754 (E_RNA)
where:
Base-Base interactions energy: -458.282
where: short stacking energy: -189.564
Base-Backbone interact. energy: -0.182
local terms energy: -170.870707
where:
bonds (distance) C4'-P energy: -24.531
bonds (distance) P-C4' energy: -30.256
flat angles C4'-P-C4' energy: -36.493
flat angles P-C4'-P energy: -25.880
tors. eta vs tors. theta energy: -53.711
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -583.209155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.209155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.917301 (E_RNA)
where:
Base-Base interactions energy: -434.489
where: short stacking energy: -167.187
Base-Backbone interact. energy: -0.292
local terms energy: -149.135566
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -24.633
flat angles C4'-P-C4' energy: -37.922
flat angles P-C4'-P energy: -18.688
tors. eta vs tors. theta energy: -40.899
Dist. restrs. and SS energy: 0.708 (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: 8
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -721.046675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.046675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.178323 (E_RNA)
where:
Base-Base interactions energy: -513.325
where: short stacking energy: -206.098
Base-Backbone interact. energy: -1.740
local terms energy: -206.113127
where:
bonds (distance) C4'-P energy: -37.052
bonds (distance) P-C4' energy: -40.779
flat angles C4'-P-C4' energy: -44.664
flat angles P-C4'-P energy: -31.419
tors. eta vs tors. theta energy: -52.198
Dist. restrs. and SS energy: 0.132 (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: 6
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -719.093113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.093113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.473303 (E_RNA)
where:
Base-Base interactions energy: -526.439
where: short stacking energy: -207.543
Base-Backbone interact. energy: -0.495
local terms energy: -192.539234
where:
bonds (distance) C4'-P energy: -34.076
bonds (distance) P-C4' energy: -32.202
flat angles C4'-P-C4' energy: -45.044
flat angles P-C4'-P energy: -26.024
tors. eta vs tors. theta energy: -55.193
Dist. restrs. and SS energy: 0.380 (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: 2
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -696.344994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.344994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.436375 (E_RNA)
where:
Base-Base interactions energy: -491.488
where: short stacking energy: -202.547
Base-Backbone interact. energy: -2.414
local terms energy: -202.534100
where:
bonds (distance) C4'-P energy: -36.990
bonds (distance) P-C4' energy: -37.447
flat angles C4'-P-C4' energy: -40.800
flat angles P-C4'-P energy: -29.594
tors. eta vs tors. theta energy: -57.703
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -690.271382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.271382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.391953 (E_RNA)
where:
Base-Base interactions energy: -495.062
where: short stacking energy: -214.036
Base-Backbone interact. energy: -0.016
local terms energy: -195.313836
where:
bonds (distance) C4'-P energy: -37.119
bonds (distance) P-C4' energy: -30.488
flat angles C4'-P-C4' energy: -43.488
flat angles P-C4'-P energy: -29.494
tors. eta vs tors. theta energy: -54.724
Dist. restrs. and SS energy: 0.121 (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: 9
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -674.966022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.966022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.248145 (E_RNA)
where:
Base-Base interactions energy: -484.354
where: short stacking energy: -202.548
Base-Backbone interact. energy: -0.490
local terms energy: -190.404056
where:
bonds (distance) C4'-P energy: -34.608
bonds (distance) P-C4' energy: -34.636
flat angles C4'-P-C4' energy: -45.543
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -55.962
Dist. restrs. and SS energy: 0.282 (S_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: 141
Temperature: 1.150000
Total energy: -644.145296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.145296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.528228 (E_RNA)
where:
Base-Base interactions energy: -466.003
where: short stacking energy: -189.266
Base-Backbone interact. energy: -0.312
local terms energy: -178.212722
where:
bonds (distance) C4'-P energy: -29.578
bonds (distance) P-C4' energy: -34.045
flat angles C4'-P-C4' energy: -41.064
flat angles P-C4'-P energy: -25.103
tors. eta vs tors. theta energy: -48.422
Dist. restrs. and SS energy: 0.383 (S_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: 141
Temperature: 1.200000
Total energy: -648.559982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.559982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.738701 (E_RNA)
where:
Base-Base interactions energy: -459.415
where: short stacking energy: -190.583
Base-Backbone interact. energy: -0.075
local terms energy: -189.248829
where:
bonds (distance) C4'-P energy: -36.901
bonds (distance) P-C4' energy: -33.002
flat angles C4'-P-C4' energy: -40.961
flat angles P-C4'-P energy: -25.912
tors. eta vs tors. theta energy: -52.474
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -619.797454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.797454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.342286 (E_RNA)
where:
Base-Base interactions energy: -442.995
where: short stacking energy: -184.823
Base-Backbone interact. energy: -1.197
local terms energy: -176.149896
where:
bonds (distance) C4'-P energy: -29.802
bonds (distance) P-C4' energy: -32.265
flat angles C4'-P-C4' energy: -37.165
flat angles P-C4'-P energy: -26.108
tors. eta vs tors. theta energy: -50.809
Dist. restrs. and SS energy: 0.545 (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: 3
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -621.747078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.747078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.303080 (E_RNA)
where:
Base-Base interactions energy: -444.278
where: short stacking energy: -180.924
Base-Backbone interact. energy: -0.066
local terms energy: -177.958494
where:
bonds (distance) C4'-P energy: -27.655
bonds (distance) P-C4' energy: -34.153
flat angles C4'-P-C4' energy: -38.916
flat angles P-C4'-P energy: -31.149
tors. eta vs tors. theta energy: -46.086
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -591.970784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.970784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.660658 (E_RNA)
where:
Base-Base interactions energy: -433.917
where: short stacking energy: -172.601
Base-Backbone interact. energy: -0.295
local terms energy: -158.448268
where:
bonds (distance) C4'-P energy: -34.021
bonds (distance) P-C4' energy: -23.995
flat angles C4'-P-C4' energy: -33.442
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -42.696
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -728.376721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.376721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.906069 (E_RNA)
where:
Base-Base interactions energy: -524.880
where: short stacking energy: -209.865
Base-Backbone interact. energy: 0.151
local terms energy: -204.177856
where:
bonds (distance) C4'-P energy: -35.771
bonds (distance) P-C4' energy: -39.347
flat angles C4'-P-C4' energy: -46.350
flat angles P-C4'-P energy: -30.828
tors. eta vs tors. theta energy: -51.883
Dist. restrs. and SS energy: 0.529 (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: 142
Temperature: 0.950000
Total energy: -718.600272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.600272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.727142 (E_RNA)
where:
Base-Base interactions energy: -519.887
where: short stacking energy: -206.635
Base-Backbone interact. energy: -0.015
local terms energy: -198.825183
where:
bonds (distance) C4'-P energy: -32.963
bonds (distance) P-C4' energy: -32.592
flat angles C4'-P-C4' energy: -46.662
flat angles P-C4'-P energy: -32.240
tors. eta vs tors. theta energy: -54.368
Dist. restrs. and SS energy: 0.127 (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: 10
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -697.024367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.024367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.174294 (E_RNA)
where:
Base-Base interactions energy: -492.588
where: short stacking energy: -210.366
Base-Backbone interact. energy: -1.232
local terms energy: -203.353977
where:
bonds (distance) C4'-P energy: -36.864
bonds (distance) P-C4' energy: -37.414
flat angles C4'-P-C4' energy: -41.273
flat angles P-C4'-P energy: -32.561
tors. eta vs tors. theta energy: -55.242
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -683.589542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.589542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.808253 (E_RNA)
where:
Base-Base interactions energy: -481.141
where: short stacking energy: -193.677
Base-Backbone interact. energy: -0.082
local terms energy: -202.584967
where:
bonds (distance) C4'-P energy: -36.599
bonds (distance) P-C4' energy: -36.238
flat angles C4'-P-C4' energy: -41.736
flat angles P-C4'-P energy: -31.387
tors. eta vs tors. theta energy: -56.625
Dist. restrs. and SS energy: 0.219 (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: 1
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -676.385111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.385111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.868018 (E_RNA)
where:
Base-Base interactions energy: -475.168
where: short stacking energy: -198.636
Base-Backbone interact. energy: -1.973
local terms energy: -199.727405
where:
bonds (distance) C4'-P energy: -37.162
bonds (distance) P-C4' energy: -31.330
flat angles C4'-P-C4' energy: -43.150
flat angles P-C4'-P energy: -31.776
tors. eta vs tors. theta energy: -56.309
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -659.625255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.625255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.703636 (E_RNA)
where:
Base-Base interactions energy: -456.272
where: short stacking energy: -196.939
Base-Backbone interact. energy: -0.600
local terms energy: -203.831693
where:
bonds (distance) C4'-P energy: -34.309
bonds (distance) P-C4' energy: -37.221
flat angles C4'-P-C4' energy: -46.373
flat angles P-C4'-P energy: -32.979
tors. eta vs tors. theta energy: -52.950
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -639.314561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.314561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.609692 (E_RNA)
where:
Base-Base interactions energy: -462.327
where: short stacking energy: -181.142
Base-Backbone interact. energy: -0.720
local terms energy: -176.562464
where:
bonds (distance) C4'-P energy: -30.186
bonds (distance) P-C4' energy: -27.167
flat angles C4'-P-C4' energy: -43.566
flat angles P-C4'-P energy: -26.248
tors. eta vs tors. theta energy: -49.396
Dist. restrs. and SS energy: 0.295 (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: 7
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -630.431207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.431207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.101432 (E_RNA)
where:
Base-Base interactions energy: -462.751
where: short stacking energy: -192.818
Base-Backbone interact. energy: -2.161
local terms energy: -166.188671
where:
bonds (distance) C4'-P energy: -31.869
bonds (distance) P-C4' energy: -27.030
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -50.848
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -620.258842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.258842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.666886 (E_RNA)
where:
Base-Base interactions energy: -443.602
where: short stacking energy: -175.283
Base-Backbone interact. energy: -0.392
local terms energy: -176.672762
where:
bonds (distance) C4'-P energy: -36.905
bonds (distance) P-C4' energy: -21.543
flat angles C4'-P-C4' energy: -40.843
flat angles P-C4'-P energy: -28.178
tors. eta vs tors. theta energy: -49.204
Dist. restrs. and SS energy: 0.408 (S_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: 142
Temperature: 1.350000
Total energy: -591.031517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.031517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.218354 (E_RNA)
where:
Base-Base interactions energy: -444.695
where: short stacking energy: -183.187
Base-Backbone interact. energy: -0.217
local terms energy: -146.306803
where:
bonds (distance) C4'-P energy: -25.074
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -37.822
flat angles P-C4'-P energy: -9.316
tors. eta vs tors. theta energy: -44.371
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -723.051153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.051153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.408830 (E_RNA)
where:
Base-Base interactions energy: -524.321
where: short stacking energy: -207.865
Base-Backbone interact. energy: 0.075
local terms energy: -199.162965
where:
bonds (distance) C4'-P energy: -37.626
bonds (distance) P-C4' energy: -39.031
flat angles C4'-P-C4' energy: -43.862
flat angles P-C4'-P energy: -26.507
tors. eta vs tors. theta energy: -52.137
Dist. restrs. and SS energy: 0.358 (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: 6
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -723.766764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.766764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.032431 (E_RNA)
where:
Base-Base interactions energy: -515.483
where: short stacking energy: -209.210
Base-Backbone interact. energy: -0.326
local terms energy: -208.222741
where:
bonds (distance) C4'-P energy: -43.859
bonds (distance) P-C4' energy: -35.816
flat angles C4'-P-C4' energy: -42.114
flat angles P-C4'-P energy: -33.160
tors. eta vs tors. theta energy: -53.273
Dist. restrs. and SS energy: 0.266 (S_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: -682.768235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.768235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.014334 (E_RNA)
where:
Base-Base interactions energy: -488.778
where: short stacking energy: -200.809
Base-Backbone interact. energy: -0.553
local terms energy: -193.682359
where:
bonds (distance) C4'-P energy: -37.642
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -39.175
flat angles P-C4'-P energy: -30.651
tors. eta vs tors. theta energy: -57.135
Dist. restrs. and SS energy: 0.246 (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: 1
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -669.805938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.805938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.947524 (E_RNA)
where:
Base-Base interactions energy: -475.349
where: short stacking energy: -207.712
Base-Backbone interact. energy: 2.437
local terms energy: -197.035922
where:
bonds (distance) C4'-P energy: -35.480
bonds (distance) P-C4' energy: -35.628
flat angles C4'-P-C4' energy: -36.646
flat angles P-C4'-P energy: -33.293
tors. eta vs tors. theta energy: -55.988
Dist. restrs. and SS energy: 0.142 (S_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: 143
Temperature: 1.100000
Total energy: -662.597563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.597563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.090744 (E_RNA)
where:
Base-Base interactions energy: -482.587
where: short stacking energy: -196.420
Base-Backbone interact. energy: -0.612
local terms energy: -179.891503
where:
bonds (distance) C4'-P energy: -26.307
bonds (distance) P-C4' energy: -34.215
flat angles C4'-P-C4' energy: -44.392
flat angles P-C4'-P energy: -19.437
tors. eta vs tors. theta energy: -55.541
Dist. restrs. and SS energy: 0.493 (S_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: 143
Temperature: 1.150000
Total energy: -661.725403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.725403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.038371 (E_RNA)
where:
Base-Base interactions energy: -479.853
where: short stacking energy: -195.736
Base-Backbone interact. energy: -0.038
local terms energy: -182.146686
where:
bonds (distance) C4'-P energy: -30.704
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -41.487
flat angles P-C4'-P energy: -24.972
tors. eta vs tors. theta energy: -54.819
Dist. restrs. and SS energy: 0.313 (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: 5
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -639.381422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.381422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.870913 (E_RNA)
where:
Base-Base interactions energy: -451.085
where: short stacking energy: -190.458
Base-Backbone interact. energy: -0.318
local terms energy: -188.467624
where:
bonds (distance) C4'-P energy: -35.700
bonds (distance) P-C4' energy: -27.473
flat angles C4'-P-C4' energy: -44.690
flat angles P-C4'-P energy: -28.731
tors. eta vs tors. theta energy: -51.874
Dist. restrs. and SS energy: 0.489 (S_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: 143
Temperature: 1.250000
Total energy: -625.167390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.167390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.038577 (E_RNA)
where:
Base-Base interactions energy: -451.695
where: short stacking energy: -185.785
Base-Backbone interact. energy: -0.301
local terms energy: -174.041883
where:
bonds (distance) C4'-P energy: -36.281
bonds (distance) P-C4' energy: -26.542
flat angles C4'-P-C4' energy: -38.393
flat angles P-C4'-P energy: -22.173
tors. eta vs tors. theta energy: -50.654
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -607.067555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.067555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.500870 (E_RNA)
where:
Base-Base interactions energy: -443.197
where: short stacking energy: -171.499
Base-Backbone interact. energy: -1.187
local terms energy: -163.116851
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -34.716
flat angles C4'-P-C4' energy: -36.788
flat angles P-C4'-P energy: -17.890
tors. eta vs tors. theta energy: -45.395
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -591.699406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.699406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.452469 (E_RNA)
where:
Base-Base interactions energy: -433.526
where: short stacking energy: -174.095
Base-Backbone interact. energy: -0.461
local terms energy: -158.465569
where:
bonds (distance) C4'-P energy: -26.736
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -44.720
Dist. restrs. and SS energy: 0.753 (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: 8
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -714.729526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.729526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.053249 (E_RNA)
where:
Base-Base interactions energy: -510.443
where: short stacking energy: -203.864
Base-Backbone interact. energy: -0.724
local terms energy: -203.886085
where:
bonds (distance) C4'-P energy: -36.404
bonds (distance) P-C4' energy: -39.312
flat angles C4'-P-C4' energy: -42.506
flat angles P-C4'-P energy: -33.593
tors. eta vs tors. theta energy: -52.071
Dist. restrs. and SS energy: 0.324 (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: 6
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -712.932582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.932582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.173030 (E_RNA)
where:
Base-Base interactions energy: -512.825
where: short stacking energy: -210.960
Base-Backbone interact. energy: -0.753
local terms energy: -199.594724
where:
bonds (distance) C4'-P energy: -34.514
bonds (distance) P-C4' energy: -35.671
flat angles C4'-P-C4' energy: -41.725
flat angles P-C4'-P energy: -28.789
tors. eta vs tors. theta energy: -58.896
Dist. restrs. and SS energy: 0.240 (S_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: 144
Temperature: 1.000000
Total energy: -696.101549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.101549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.320257 (E_RNA)
where:
Base-Base interactions energy: -500.887
where: short stacking energy: -208.381
Base-Backbone interact. energy: -0.033
local terms energy: -195.400065
where:
bonds (distance) C4'-P energy: -33.602
bonds (distance) P-C4' energy: -36.703
flat angles C4'-P-C4' energy: -40.991
flat angles P-C4'-P energy: -28.062
tors. eta vs tors. theta energy: -56.042
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -680.188214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.188214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.755145 (E_RNA)
where:
Base-Base interactions energy: -481.487
where: short stacking energy: -204.807
Base-Backbone interact. energy: -0.914
local terms energy: -198.354069
where:
bonds (distance) C4'-P energy: -32.624
bonds (distance) P-C4' energy: -38.807
flat angles C4'-P-C4' energy: -37.907
flat angles P-C4'-P energy: -30.452
tors. eta vs tors. theta energy: -58.564
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -685.401468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.401468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.976019 (E_RNA)
where:
Base-Base interactions energy: -483.841
where: short stacking energy: -195.698
Base-Backbone interact. energy: -0.947
local terms energy: -201.188652
where:
bonds (distance) C4'-P energy: -34.641
bonds (distance) P-C4' energy: -38.526
flat angles C4'-P-C4' energy: -44.411
flat angles P-C4'-P energy: -28.695
tors. eta vs tors. theta energy: -54.916
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -642.171328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.171328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.827256 (E_RNA)
where:
Base-Base interactions energy: -457.896
where: short stacking energy: -186.565
Base-Backbone interact. energy: -0.280
local terms energy: -184.651324
where:
bonds (distance) C4'-P energy: -28.046
bonds (distance) P-C4' energy: -41.756
flat angles C4'-P-C4' energy: -38.152
flat angles P-C4'-P energy: -26.769
tors. eta vs tors. theta energy: -49.928
Dist. restrs. and SS energy: 0.656 (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: 5
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -639.467345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.467345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.890047 (E_RNA)
where:
Base-Base interactions energy: -454.713
where: short stacking energy: -187.535
Base-Backbone interact. energy: -0.370
local terms energy: -184.806346
where:
bonds (distance) C4'-P energy: -23.248
bonds (distance) P-C4' energy: -36.641
flat angles C4'-P-C4' energy: -42.057
flat angles P-C4'-P energy: -31.426
tors. eta vs tors. theta energy: -51.434
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -622.935476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.935476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.582645 (E_RNA)
where:
Base-Base interactions energy: -445.516
where: short stacking energy: -180.779
Base-Backbone interact. energy: -0.236
local terms energy: -177.830186
where:
bonds (distance) C4'-P energy: -31.251
bonds (distance) P-C4' energy: -32.114
flat angles C4'-P-C4' energy: -39.578
flat angles P-C4'-P energy: -25.459
tors. eta vs tors. theta energy: -49.429
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -626.899707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.899707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.523605 (E_RNA)
where:
Base-Base interactions energy: -447.168
where: short stacking energy: -187.113
Base-Backbone interact. energy: -0.142
local terms energy: -180.213549
where:
bonds (distance) C4'-P energy: -31.395
bonds (distance) P-C4' energy: -31.855
flat angles C4'-P-C4' energy: -37.360
flat angles P-C4'-P energy: -31.917
tors. eta vs tors. theta energy: -47.686
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: 10, replica: 4
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -590.646622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.646622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.652742 (E_RNA)
where:
Base-Base interactions energy: -418.888
where: short stacking energy: -161.431
Base-Backbone interact. energy: -0.269
local terms energy: -174.495783
where:
bonds (distance) C4'-P energy: -40.949
bonds (distance) P-C4' energy: -31.169
flat angles C4'-P-C4' energy: -34.833
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -45.043
Dist. restrs. and SS energy: 3.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -726.920862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.920862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.562802 (E_RNA)
where:
Base-Base interactions energy: -523.201
where: short stacking energy: -214.277
Base-Backbone interact. energy: 0.706
local terms energy: -205.067590
where:
bonds (distance) C4'-P energy: -42.043
bonds (distance) P-C4' energy: -38.758
flat angles C4'-P-C4' energy: -42.894
flat angles P-C4'-P energy: -28.027
tors. eta vs tors. theta energy: -53.345
Dist. restrs. and SS energy: 0.642 (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: 6
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -716.796240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.796240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.325839 (E_RNA)
where:
Base-Base interactions energy: -513.787
where: short stacking energy: -197.537
Base-Backbone interact. energy: 0.203
local terms energy: -203.742726
where:
bonds (distance) C4'-P energy: -34.579
bonds (distance) P-C4' energy: -34.391
flat angles C4'-P-C4' energy: -44.778
flat angles P-C4'-P energy: -35.426
tors. eta vs tors. theta energy: -54.569
Dist. restrs. and SS energy: 0.530 (S_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: 145
Temperature: 1.000000
Total energy: -698.093452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.093452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.264890 (E_RNA)
where:
Base-Base interactions energy: -497.038
where: short stacking energy: -215.104
Base-Backbone interact. energy: -0.625
local terms energy: -200.601131
where:
bonds (distance) C4'-P energy: -36.499
bonds (distance) P-C4' energy: -36.778
flat angles C4'-P-C4' energy: -44.792
flat angles P-C4'-P energy: -26.829
tors. eta vs tors. theta energy: -55.704
Dist. restrs. and SS energy: 0.171 (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: 2
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -690.466979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.466979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.787708 (E_RNA)
where:
Base-Base interactions energy: -508.108
where: short stacking energy: -218.054
Base-Backbone interact. energy: -0.483
local terms energy: -182.196791
where:
bonds (distance) C4'-P energy: -29.056
bonds (distance) P-C4' energy: -33.483
flat angles C4'-P-C4' energy: -42.305
flat angles P-C4'-P energy: -15.420
tors. eta vs tors. theta energy: -61.933
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -668.453296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.453296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.779355 (E_RNA)
where:
Base-Base interactions energy: -476.561
where: short stacking energy: -201.813
Base-Backbone interact. energy: -0.254
local terms energy: -191.963925
where:
bonds (distance) C4'-P energy: -37.008
bonds (distance) P-C4' energy: -37.019
flat angles C4'-P-C4' energy: -37.435
flat angles P-C4'-P energy: -31.452
tors. eta vs tors. theta energy: -49.049
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -664.714548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.714548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.301735 (E_RNA)
where:
Base-Base interactions energy: -469.641
where: short stacking energy: -197.126
Base-Backbone interact. energy: 0.263
local terms energy: -195.923975
where:
bonds (distance) C4'-P energy: -40.902
bonds (distance) P-C4' energy: -31.849
flat angles C4'-P-C4' energy: -38.299
flat angles P-C4'-P energy: -25.749
tors. eta vs tors. theta energy: -59.125
Dist. restrs. and SS energy: 0.587 (S_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: 145
Temperature: 1.200000
Total energy: -639.709016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.709016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.092868 (E_RNA)
where:
Base-Base interactions energy: -454.255
where: short stacking energy: -183.075
Base-Backbone interact. energy: -1.142
local terms energy: -184.696432
where:
bonds (distance) C4'-P energy: -32.276
bonds (distance) P-C4' energy: -35.201
flat angles C4'-P-C4' energy: -37.360
flat angles P-C4'-P energy: -24.570
tors. eta vs tors. theta energy: -55.289
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -629.348347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.348347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.820348 (E_RNA)
where:
Base-Base interactions energy: -460.247
where: short stacking energy: -185.805
Base-Backbone interact. energy: 1.283
local terms energy: -170.856609
where:
bonds (distance) C4'-P energy: -31.570
bonds (distance) P-C4' energy: -25.953
flat angles C4'-P-C4' energy: -40.612
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -50.231
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -601.128306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.128306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.346994 (E_RNA)
where:
Base-Base interactions energy: -424.452
where: short stacking energy: -170.587
Base-Backbone interact. energy: 1.488
local terms energy: -179.382860
where:
bonds (distance) C4'-P energy: -32.483
bonds (distance) P-C4' energy: -35.675
flat angles C4'-P-C4' energy: -34.529
flat angles P-C4'-P energy: -28.306
tors. eta vs tors. theta energy: -48.390
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: 10, replica: 4
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -599.253685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.253685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.637728 (E_RNA)
where:
Base-Base interactions energy: -432.628
where: short stacking energy: -166.440
Base-Backbone interact. energy: -0.356
local terms energy: -166.653844
where:
bonds (distance) C4'-P energy: -27.403
bonds (distance) P-C4' energy: -36.296
flat angles C4'-P-C4' energy: -34.394
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -46.107
Dist. restrs. and SS energy: 0.384 (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: 8
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -727.958568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.958568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.311475 (E_RNA)
where:
Base-Base interactions energy: -520.670
where: short stacking energy: -211.142
Base-Backbone interact. energy: -0.938
local terms energy: -206.703544
where:
bonds (distance) C4'-P energy: -38.960
bonds (distance) P-C4' energy: -37.679
flat angles C4'-P-C4' energy: -42.856
flat angles P-C4'-P energy: -31.847
tors. eta vs tors. theta energy: -55.362
Dist. restrs. and SS energy: 0.353 (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: 6
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -709.186585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.186585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.646474 (E_RNA)
where:
Base-Base interactions energy: -512.931
where: short stacking energy: -202.338
Base-Backbone interact. energy: -0.246
local terms energy: -196.469801
where:
bonds (distance) C4'-P energy: -34.577
bonds (distance) P-C4' energy: -37.636
flat angles C4'-P-C4' energy: -41.420
flat angles P-C4'-P energy: -30.550
tors. eta vs tors. theta energy: -52.288
Dist. restrs. and SS energy: 0.460 (S_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: 146
Temperature: 1.000000
Total energy: -692.708939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.708939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.456853 (E_RNA)
where:
Base-Base interactions energy: -484.804
where: short stacking energy: -201.790
Base-Backbone interact. energy: -0.038
local terms energy: -208.615070
where:
bonds (distance) C4'-P energy: -40.870
bonds (distance) P-C4' energy: -39.963
flat angles C4'-P-C4' energy: -40.953
flat angles P-C4'-P energy: -29.266
tors. eta vs tors. theta energy: -57.563
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -683.850014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.850014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.260587 (E_RNA)
where:
Base-Base interactions energy: -480.890
where: short stacking energy: -211.578
Base-Backbone interact. energy: -1.316
local terms energy: -202.055368
where:
bonds (distance) C4'-P energy: -30.451
bonds (distance) P-C4' energy: -37.679
flat angles C4'-P-C4' energy: -43.274
flat angles P-C4'-P energy: -33.164
tors. eta vs tors. theta energy: -57.487
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -671.245678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.245678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.489257 (E_RNA)
where:
Base-Base interactions energy: -482.057
where: short stacking energy: -206.806
Base-Backbone interact. energy: -1.292
local terms energy: -188.140997
where:
bonds (distance) C4'-P energy: -30.287
bonds (distance) P-C4' energy: -38.223
flat angles C4'-P-C4' energy: -42.323
flat angles P-C4'-P energy: -25.906
tors. eta vs tors. theta energy: -51.402
Dist. restrs. and SS energy: 0.244 (S_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: 146
Temperature: 1.150000
Total energy: -639.482761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.482761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.109733 (E_RNA)
where:
Base-Base interactions energy: -467.586
where: short stacking energy: -190.197
Base-Backbone interact. energy: -0.163
local terms energy: -172.360597
where:
bonds (distance) C4'-P energy: -23.844
bonds (distance) P-C4' energy: -31.168
flat angles C4'-P-C4' energy: -38.587
flat angles P-C4'-P energy: -30.800
tors. eta vs tors. theta energy: -47.962
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -660.616277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.616277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.169029 (E_RNA)
where:
Base-Base interactions energy: -479.624
where: short stacking energy: -193.686
Base-Backbone interact. energy: 0.174
local terms energy: -181.718934
where:
bonds (distance) C4'-P energy: -35.098
bonds (distance) P-C4' energy: -31.042
flat angles C4'-P-C4' energy: -35.619
flat angles P-C4'-P energy: -28.241
tors. eta vs tors. theta energy: -51.718
Dist. restrs. and SS energy: 0.553 (S_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: 146
Temperature: 1.250000
Total energy: -632.068119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.068119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.534620 (E_RNA)
where:
Base-Base interactions energy: -443.421
where: short stacking energy: -176.509
Base-Backbone interact. energy: -0.123
local terms energy: -188.991517
where:
bonds (distance) C4'-P energy: -36.157
bonds (distance) P-C4' energy: -38.961
flat angles C4'-P-C4' energy: -44.305
flat angles P-C4'-P energy: -20.384
tors. eta vs tors. theta energy: -49.185
Dist. restrs. and SS energy: 0.467 (S_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: -620.099997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.099997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.309249 (E_RNA)
where:
Base-Base interactions energy: -453.555
where: short stacking energy: -184.376
Base-Backbone interact. energy: -0.115
local terms energy: -166.639034
where:
bonds (distance) C4'-P energy: -32.736
bonds (distance) P-C4' energy: -32.777
flat angles C4'-P-C4' energy: -30.651
flat angles P-C4'-P energy: -21.009
tors. eta vs tors. theta energy: -49.467
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. 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: -610.245864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.245864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.837199 (E_RNA)
where:
Base-Base interactions energy: -429.900
where: short stacking energy: -170.575
Base-Backbone interact. energy: 1.731
local terms energy: -182.668731
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -32.273
flat angles C4'-P-C4' energy: -40.976
flat angles P-C4'-P energy: -31.580
tors. eta vs tors. theta energy: -49.784
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -720.786352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.786352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.051969 (E_RNA)
where:
Base-Base interactions energy: -515.136
where: short stacking energy: -201.008
Base-Backbone interact. energy: -0.330
local terms energy: -205.586084
where:
bonds (distance) C4'-P energy: -36.366
bonds (distance) P-C4' energy: -39.502
flat angles C4'-P-C4' energy: -42.602
flat angles P-C4'-P energy: -34.399
tors. eta vs tors. theta energy: -52.716
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -714.186000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.186000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.329994 (E_RNA)
where:
Base-Base interactions energy: -500.794
where: short stacking energy: -209.982
Base-Backbone interact. energy: -0.243
local terms energy: -213.292541
where:
bonds (distance) C4'-P energy: -39.823
bonds (distance) P-C4' energy: -33.051
flat angles C4'-P-C4' energy: -48.225
flat angles P-C4'-P energy: -32.707
tors. eta vs tors. theta energy: -59.487
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -689.782705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.782705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.047649 (E_RNA)
where:
Base-Base interactions energy: -494.602
where: short stacking energy: -208.956
Base-Backbone interact. energy: 0.637
local terms energy: -196.082408
where:
bonds (distance) C4'-P energy: -38.042
bonds (distance) P-C4' energy: -39.398
flat angles C4'-P-C4' energy: -35.006
flat angles P-C4'-P energy: -27.596
tors. eta vs tors. theta energy: -56.040
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -687.557556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.557556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.813350 (E_RNA)
where:
Base-Base interactions energy: -493.278
where: short stacking energy: -193.977
Base-Backbone interact. energy: -0.365
local terms energy: -194.170037
where:
bonds (distance) C4'-P energy: -40.732
bonds (distance) P-C4' energy: -32.185
flat angles C4'-P-C4' energy: -38.921
flat angles P-C4'-P energy: -30.742
tors. eta vs tors. theta energy: -51.590
Dist. restrs. and SS energy: 0.256 (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: 1
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -668.292876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.292876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.593306 (E_RNA)
where:
Base-Base interactions energy: -470.527
where: short stacking energy: -197.401
Base-Backbone interact. energy: -0.689
local terms energy: -197.377547
where:
bonds (distance) C4'-P energy: -35.497
bonds (distance) P-C4' energy: -38.672
flat angles C4'-P-C4' energy: -39.999
flat angles P-C4'-P energy: -27.349
tors. eta vs tors. theta energy: -55.861
Dist. restrs. and SS energy: 0.300 (S_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: 147
Temperature: 1.150000
Total energy: -656.428812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.428812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.836796 (E_RNA)
where:
Base-Base interactions energy: -466.340
where: short stacking energy: -193.211
Base-Backbone interact. energy: -0.338
local terms energy: -190.158905
where:
bonds (distance) C4'-P energy: -36.010
bonds (distance) P-C4' energy: -30.417
flat angles C4'-P-C4' energy: -40.016
flat angles P-C4'-P energy: -32.735
tors. eta vs tors. theta energy: -50.981
Dist. restrs. and SS energy: 0.408 (S_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: 147
Temperature: 1.200000
Total energy: -639.302551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.302551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.859640 (E_RNA)
where:
Base-Base interactions energy: -457.758
where: short stacking energy: -186.854
Base-Backbone interact. energy: -1.587
local terms energy: -180.514864
where:
bonds (distance) C4'-P energy: -38.115
bonds (distance) P-C4' energy: -37.058
flat angles C4'-P-C4' energy: -33.687
flat angles P-C4'-P energy: -22.669
tors. eta vs tors. theta energy: -48.986
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -647.352469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.352469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.459132 (E_RNA)
where:
Base-Base interactions energy: -460.085
where: short stacking energy: -190.280
Base-Backbone interact. energy: -1.556
local terms energy: -185.818709
where:
bonds (distance) C4'-P energy: -34.659
bonds (distance) P-C4' energy: -33.001
flat angles C4'-P-C4' energy: -36.974
flat angles P-C4'-P energy: -27.220
tors. eta vs tors. theta energy: -53.965
Dist. restrs. and SS energy: 0.107 (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: 9
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -617.787180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.787180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.518300 (E_RNA)
where:
Base-Base interactions energy: -437.416
where: short stacking energy: -163.291
Base-Backbone interact. energy: -0.614
local terms energy: -180.488771
where:
bonds (distance) C4'-P energy: -30.392
bonds (distance) P-C4' energy: -38.362
flat angles C4'-P-C4' energy: -36.796
flat angles P-C4'-P energy: -26.580
tors. eta vs tors. theta energy: -48.359
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -610.005037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.005037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.804868 (E_RNA)
where:
Base-Base interactions energy: -441.483
where: short stacking energy: -165.646
Base-Backbone interact. energy: -0.815
local terms energy: -168.507386
where:
bonds (distance) C4'-P energy: -21.854
bonds (distance) P-C4' energy: -31.195
flat angles C4'-P-C4' energy: -34.697
flat angles P-C4'-P energy: -26.833
tors. eta vs tors. theta energy: -53.928
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: 1, replica: 8
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -722.022168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.022168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.493680 (E_RNA)
where:
Base-Base interactions energy: -522.944
where: short stacking energy: -208.584
Base-Backbone interact. energy: -0.669
local terms energy: -198.880667
where:
bonds (distance) C4'-P energy: -35.883
bonds (distance) P-C4' energy: -43.135
flat angles C4'-P-C4' energy: -36.156
flat angles P-C4'-P energy: -29.633
tors. eta vs tors. theta energy: -54.074
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -720.724108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.724108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.960661 (E_RNA)
where:
Base-Base interactions energy: -519.550
where: short stacking energy: -210.510
Base-Backbone interact. energy: -0.182
local terms energy: -201.229176
where:
bonds (distance) C4'-P energy: -29.235
bonds (distance) P-C4' energy: -40.157
flat angles C4'-P-C4' energy: -45.776
flat angles P-C4'-P energy: -30.497
tors. eta vs tors. theta energy: -55.565
Dist. restrs. and SS energy: 0.237 (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: 5
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -698.075879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.075879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.602565 (E_RNA)
where:
Base-Base interactions energy: -488.149
where: short stacking energy: -200.263
Base-Backbone interact. energy: -0.014
local terms energy: -210.438965
where:
bonds (distance) C4'-P energy: -40.362
bonds (distance) P-C4' energy: -36.391
flat angles C4'-P-C4' energy: -46.720
flat angles P-C4'-P energy: -27.049
tors. eta vs tors. theta energy: -59.917
Dist. restrs. and SS energy: 0.527 (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: 2
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -677.050358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.050358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.626876 (E_RNA)
where:
Base-Base interactions energy: -494.855
where: short stacking energy: -213.696
Base-Backbone interact. energy: -0.018
local terms energy: -182.754263
where:
bonds (distance) C4'-P energy: -31.967
bonds (distance) P-C4' energy: -35.984
flat angles C4'-P-C4' energy: -28.335
flat angles P-C4'-P energy: -28.366
tors. eta vs tors. theta energy: -58.103
Dist. restrs. and SS energy: 0.577 (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: 1
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -683.060514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.060514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.511582 (E_RNA)
where:
Base-Base interactions energy: -482.907
where: short stacking energy: -202.797
Base-Backbone interact. energy: -0.868
local terms energy: -199.735935
where:
bonds (distance) C4'-P energy: -34.043
bonds (distance) P-C4' energy: -36.014
flat angles C4'-P-C4' energy: -47.594
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -57.502
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -648.942121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.942121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.384771 (E_RNA)
where:
Base-Base interactions energy: -459.869
where: short stacking energy: -195.156
Base-Backbone interact. energy: -0.642
local terms energy: -188.873965
where:
bonds (distance) C4'-P energy: -28.057
bonds (distance) P-C4' energy: -37.719
flat angles C4'-P-C4' energy: -39.883
flat angles P-C4'-P energy: -26.934
tors. eta vs tors. theta energy: -56.281
Dist. restrs. and SS energy: 0.443 (S_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: 148
Temperature: 1.200000
Total energy: -651.308164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.308164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.834759 (E_RNA)
where:
Base-Base interactions energy: -473.132
where: short stacking energy: -194.137
Base-Backbone interact. energy: -1.666
local terms energy: -177.036936
where:
bonds (distance) C4'-P energy: -31.220
bonds (distance) P-C4' energy: -26.566
flat angles C4'-P-C4' energy: -37.473
flat angles P-C4'-P energy: -30.771
tors. eta vs tors. theta energy: -51.008
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -639.046081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.046081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.184992 (E_RNA)
where:
Base-Base interactions energy: -457.992
where: short stacking energy: -182.597
Base-Backbone interact. energy: 0.658
local terms energy: -181.850617
where:
bonds (distance) C4'-P energy: -27.348
bonds (distance) P-C4' energy: -37.389
flat angles C4'-P-C4' energy: -37.991
flat angles P-C4'-P energy: -29.167
tors. eta vs tors. theta energy: -49.955
Dist. restrs. and SS energy: 0.139 (S_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: 148
Temperature: 1.300000
Total energy: -623.283069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.283069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.794291 (E_RNA)
where:
Base-Base interactions energy: -451.658
where: short stacking energy: -177.641
Base-Backbone interact. energy: -0.292
local terms energy: -171.844226
where:
bonds (distance) C4'-P energy: -33.867
bonds (distance) P-C4' energy: -32.804
flat angles C4'-P-C4' energy: -34.088
flat angles P-C4'-P energy: -21.893
tors. eta vs tors. theta energy: -49.192
Dist. restrs. and SS energy: 0.511 (S_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: 148
Temperature: 1.350000
Total energy: -614.235352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.235352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.522505 (E_RNA)
where:
Base-Base interactions energy: -435.257
where: short stacking energy: -159.816
Base-Backbone interact. energy: -0.467
local terms energy: -178.798593
where:
bonds (distance) C4'-P energy: -35.724
bonds (distance) P-C4' energy: -34.659
flat angles C4'-P-C4' energy: -34.404
flat angles P-C4'-P energy: -28.495
tors. eta vs tors. theta energy: -45.517
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -720.905642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.905642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.910470 (E_RNA)
where:
Base-Base interactions energy: -518.346
where: short stacking energy: -211.259
Base-Backbone interact. energy: -0.749
local terms energy: -202.815949
where:
bonds (distance) C4'-P energy: -33.244
bonds (distance) P-C4' energy: -37.541
flat angles C4'-P-C4' energy: -46.648
flat angles P-C4'-P energy: -29.036
tors. eta vs tors. theta energy: -56.346
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -717.071032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.071032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.247715 (E_RNA)
where:
Base-Base interactions energy: -498.587
where: short stacking energy: -204.951
Base-Backbone interact. energy: -0.184
local terms energy: -218.476042
where:
bonds (distance) C4'-P energy: -40.080
bonds (distance) P-C4' energy: -43.783
flat angles C4'-P-C4' energy: -40.598
flat angles P-C4'-P energy: -32.369
tors. eta vs tors. theta energy: -61.646
Dist. restrs. and SS energy: 0.177 (S_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: 149
Temperature: 1.000000
Total energy: -691.521742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.521742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.000090 (E_RNA)
where:
Base-Base interactions energy: -493.673
where: short stacking energy: -192.263
Base-Backbone interact. energy: 1.285
local terms energy: -199.611501
where:
bonds (distance) C4'-P energy: -38.881
bonds (distance) P-C4' energy: -33.075
flat angles C4'-P-C4' energy: -41.537
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -61.101
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -678.189855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.189855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.631340 (E_RNA)
where:
Base-Base interactions energy: -480.251
where: short stacking energy: -193.557
Base-Backbone interact. energy: -0.232
local terms energy: -198.148160
where:
bonds (distance) C4'-P energy: -37.545
bonds (distance) P-C4' energy: -35.404
flat angles C4'-P-C4' energy: -40.663
flat angles P-C4'-P energy: -30.401
tors. eta vs tors. theta energy: -54.135
Dist. restrs. and SS energy: 0.441 (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: 2
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -669.670674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.670674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.303216 (E_RNA)
where:
Base-Base interactions energy: -477.374
where: short stacking energy: -203.525
Base-Backbone interact. energy: -0.033
local terms energy: -192.895257
where:
bonds (distance) C4'-P energy: -32.602
bonds (distance) P-C4' energy: -34.075
flat angles C4'-P-C4' energy: -42.596
flat angles P-C4'-P energy: -27.146
tors. eta vs tors. theta energy: -56.477
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -653.345828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.345828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.724554 (E_RNA)
where:
Base-Base interactions energy: -475.674
where: short stacking energy: -196.005
Base-Backbone interact. energy: -0.862
local terms energy: -177.188141
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -37.120
flat angles C4'-P-C4' energy: -36.980
flat angles P-C4'-P energy: -27.132
tors. eta vs tors. theta energy: -49.916
Dist. restrs. and SS energy: 0.379 (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: 10
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -646.119251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.119251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.403764 (E_RNA)
where:
Base-Base interactions energy: -467.135
where: short stacking energy: -202.249
Base-Backbone interact. energy: -0.054
local terms energy: -179.214665
where:
bonds (distance) C4'-P energy: -37.977
bonds (distance) P-C4' energy: -26.894
flat angles C4'-P-C4' energy: -32.181
flat angles P-C4'-P energy: -28.953
tors. eta vs tors. theta energy: -53.209
Dist. restrs. and SS energy: 0.285 (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: 3
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -609.950398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.950398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.772633 (E_RNA)
where:
Base-Base interactions energy: -444.828
where: short stacking energy: -184.700
Base-Backbone interact. energy: 0.854
local terms energy: -167.798950
where:
bonds (distance) C4'-P energy: -36.110
bonds (distance) P-C4' energy: -26.699
flat angles C4'-P-C4' energy: -36.291
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -47.353
Dist. restrs. and SS energy: 1.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -624.860925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.860925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.164411 (E_RNA)
where:
Base-Base interactions energy: -448.134
where: short stacking energy: -184.346
Base-Backbone interact. energy: -0.487
local terms energy: -176.543453
where:
bonds (distance) C4'-P energy: -30.571
bonds (distance) P-C4' energy: -23.867
flat angles C4'-P-C4' energy: -45.687
flat angles P-C4'-P energy: -25.698
tors. eta vs tors. theta energy: -50.720
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -611.828609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.828609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.386600 (E_RNA)
where:
Base-Base interactions energy: -444.077
where: short stacking energy: -180.597
Base-Backbone interact. energy: 0.252
local terms energy: -168.561935
where:
bonds (distance) C4'-P energy: -34.212
bonds (distance) P-C4' energy: -28.663
flat angles C4'-P-C4' energy: -29.723
flat angles P-C4'-P energy: -25.160
tors. eta vs tors. theta energy: -50.804
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -724.188516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.188516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.680685 (E_RNA)
where:
Base-Base interactions energy: -516.953
where: short stacking energy: -214.772
Base-Backbone interact. energy: -0.476
local terms energy: -207.252024
where:
bonds (distance) C4'-P energy: -37.091
bonds (distance) P-C4' energy: -43.645
flat angles C4'-P-C4' energy: -42.936
flat angles P-C4'-P energy: -27.447
tors. eta vs tors. theta energy: -56.134
Dist. restrs. and SS energy: 0.492 (S_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: 150
Temperature: 0.950000
Total energy: -706.736508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.736508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.864896 (E_RNA)
where:
Base-Base interactions energy: -498.060
where: short stacking energy: -214.289
Base-Backbone interact. energy: -0.296
local terms energy: -208.508898
where:
bonds (distance) C4'-P energy: -35.758
bonds (distance) P-C4' energy: -36.263
flat angles C4'-P-C4' energy: -46.665
flat angles P-C4'-P energy: -27.473
tors. eta vs tors. theta energy: -62.351
Dist. restrs. and SS energy: 0.128 (S_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: 150
Temperature: 1.000000
Total energy: -687.762556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.762556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.135346 (E_RNA)
where:
Base-Base interactions energy: -497.148
where: short stacking energy: -201.335
Base-Backbone interact. energy: -1.074
local terms energy: -189.913271
where:
bonds (distance) C4'-P energy: -34.073
bonds (distance) P-C4' energy: -40.834
flat angles C4'-P-C4' energy: -35.553
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -57.640
Dist. restrs. and SS energy: 0.373 (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: 1
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -670.042963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.042963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.184533 (E_RNA)
where:
Base-Base interactions energy: -473.281
where: short stacking energy: -198.267
Base-Backbone interact. energy: 0.074
local terms energy: -196.977427
where:
bonds (distance) C4'-P energy: -33.851
bonds (distance) P-C4' energy: -39.867
flat angles C4'-P-C4' energy: -45.061
flat angles P-C4'-P energy: -23.724
tors. eta vs tors. theta energy: -54.475
Dist. restrs. and SS energy: 0.142 (S_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: 150
Temperature: 1.100000
Total energy: -659.453184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.453184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.089113 (E_RNA)
where:
Base-Base interactions energy: -459.838
where: short stacking energy: -188.804
Base-Backbone interact. energy: -0.096
local terms energy: -200.155411
where:
bonds (distance) C4'-P energy: -40.427
bonds (distance) P-C4' energy: -36.951
flat angles C4'-P-C4' energy: -38.143
flat angles P-C4'-P energy: -32.481
tors. eta vs tors. theta energy: -52.154
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -655.466731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.466731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.745713 (E_RNA)
where:
Base-Base interactions energy: -468.425
where: short stacking energy: -180.701
Base-Backbone interact. energy: -0.459
local terms energy: -186.861396
where:
bonds (distance) C4'-P energy: -34.165
bonds (distance) P-C4' energy: -32.449
flat angles C4'-P-C4' energy: -37.607
flat angles P-C4'-P energy: -28.741
tors. eta vs tors. theta energy: -53.900
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -630.636113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.636113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.984208 (E_RNA)
where:
Base-Base interactions energy: -452.487
where: short stacking energy: -184.123
Base-Backbone interact. energy: -0.106
local terms energy: -178.391629
where:
bonds (distance) C4'-P energy: -34.927
bonds (distance) P-C4' energy: -34.112
flat angles C4'-P-C4' energy: -38.294
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -47.177
Dist. restrs. and SS energy: 0.348 (S_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: 150
Temperature: 1.250000
Total energy: -641.450239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.450239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.172033 (E_RNA)
where:
Base-Base interactions energy: -454.340
where: short stacking energy: -188.112
Base-Backbone interact. energy: -1.626
local terms energy: -186.206290
where:
bonds (distance) C4'-P energy: -40.867
bonds (distance) P-C4' energy: -37.478
flat angles C4'-P-C4' energy: -35.679
flat angles P-C4'-P energy: -20.782
tors. eta vs tors. theta energy: -51.400
Dist. restrs. and SS energy: 0.722 (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: 9
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -611.037200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.037200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.320385 (E_RNA)
where:
Base-Base interactions energy: -432.148
where: short stacking energy: -172.958
Base-Backbone interact. energy: -1.119
local terms energy: -179.053323
where:
bonds (distance) C4'-P energy: -30.037
bonds (distance) P-C4' energy: -32.929
flat angles C4'-P-C4' energy: -39.262
flat angles P-C4'-P energy: -28.156
tors. eta vs tors. theta energy: -48.669
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: 10, replica: 7
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -598.674234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.674234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.442946 (E_RNA)
where:
Base-Base interactions energy: -433.264
where: short stacking energy: -174.857
Base-Backbone interact. energy: -0.182
local terms energy: -165.997601
where:
bonds (distance) C4'-P energy: -31.547
bonds (distance) P-C4' energy: -28.678
flat angles C4'-P-C4' energy: -38.883
flat angles P-C4'-P energy: -18.268
tors. eta vs tors. theta energy: -48.622
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -720.083534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.083534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.306249 (E_RNA)
where:
Base-Base interactions energy: -514.714
where: short stacking energy: -216.087
Base-Backbone interact. energy: -0.443
local terms energy: -205.149197
where:
bonds (distance) C4'-P energy: -36.081
bonds (distance) P-C4' energy: -36.677
flat angles C4'-P-C4' energy: -42.618
flat angles P-C4'-P energy: -30.158
tors. eta vs tors. theta energy: -59.617
Dist. restrs. and SS energy: 0.223 (S_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: -708.148789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.148789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.254621 (E_RNA)
where:
Base-Base interactions energy: -503.139
where: short stacking energy: -197.662
Base-Backbone interact. energy: -0.400
local terms energy: -204.715878
where:
bonds (distance) C4'-P energy: -44.473
bonds (distance) P-C4' energy: -38.436
flat angles C4'-P-C4' energy: -39.347
flat angles P-C4'-P energy: -27.540
tors. eta vs tors. theta energy: -54.920
Dist. restrs. and SS energy: 0.106 (S_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: 151
Temperature: 1.000000
Total energy: -696.694247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.694247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.374262 (E_RNA)
where:
Base-Base interactions energy: -490.259
where: short stacking energy: -200.251
Base-Backbone interact. energy: -0.158
local terms energy: -206.956439
where:
bonds (distance) C4'-P energy: -35.564
bonds (distance) P-C4' energy: -40.127
flat angles C4'-P-C4' energy: -48.396
flat angles P-C4'-P energy: -25.168
tors. eta vs tors. theta energy: -57.702
Dist. restrs. and SS energy: 0.680 (S_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: 151
Temperature: 1.050000
Total energy: -665.455604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.455604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.701317 (E_RNA)
where:
Base-Base interactions energy: -471.407
where: short stacking energy: -200.045
Base-Backbone interact. energy: -1.292
local terms energy: -193.002130
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -35.579
flat angles C4'-P-C4' energy: -43.637
flat angles P-C4'-P energy: -28.456
tors. eta vs tors. theta energy: -58.247
Dist. restrs. and SS energy: 0.246 (S_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: 151
Temperature: 1.100000
Total energy: -658.570112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.570112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.147647 (E_RNA)
where:
Base-Base interactions energy: -469.347
where: short stacking energy: -191.175
Base-Backbone interact. energy: -0.106
local terms energy: -189.693998
where:
bonds (distance) C4'-P energy: -33.591
bonds (distance) P-C4' energy: -35.896
flat angles C4'-P-C4' energy: -40.213
flat angles P-C4'-P energy: -27.742
tors. eta vs tors. theta energy: -52.252
Dist. restrs. and SS energy: 0.578 (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: 10
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -653.381533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.381533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.965170 (E_RNA)
where:
Base-Base interactions energy: -460.671
where: short stacking energy: -177.598
Base-Backbone interact. energy: -0.377
local terms energy: -192.917709
where:
bonds (distance) C4'-P energy: -39.527
bonds (distance) P-C4' energy: -32.458
flat angles C4'-P-C4' energy: -39.880
flat angles P-C4'-P energy: -27.379
tors. eta vs tors. theta energy: -53.674
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -643.550727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.550727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.850088 (E_RNA)
where:
Base-Base interactions energy: -458.941
where: short stacking energy: -181.534
Base-Backbone interact. energy: -0.330
local terms energy: -184.578909
where:
bonds (distance) C4'-P energy: -29.790
bonds (distance) P-C4' energy: -42.051
flat angles C4'-P-C4' energy: -36.526
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -53.498
Dist. restrs. and SS energy: 0.299 (S_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: 151
Temperature: 1.250000
Total energy: -643.038214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.038214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.649743 (E_RNA)
where:
Base-Base interactions energy: -464.455
where: short stacking energy: -194.723
Base-Backbone interact. energy: -0.674
local terms energy: -178.520525
where:
bonds (distance) C4'-P energy: -27.041
bonds (distance) P-C4' energy: -35.035
flat angles C4'-P-C4' energy: -37.038
flat angles P-C4'-P energy: -24.486
tors. eta vs tors. theta energy: -54.921
Dist. restrs. and SS energy: 0.612 (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: 3
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -645.100662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.100662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.754789 (E_RNA)
where:
Base-Base interactions energy: -457.349
where: short stacking energy: -190.643
Base-Backbone interact. energy: -0.293
local terms energy: -188.113241
where:
bonds (distance) C4'-P energy: -35.184
bonds (distance) P-C4' energy: -30.862
flat angles C4'-P-C4' energy: -37.206
flat angles P-C4'-P energy: -28.683
tors. eta vs tors. theta energy: -56.179
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -593.324125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.324125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.267391 (E_RNA)
where:
Base-Base interactions energy: -421.692
where: short stacking energy: -174.026
Base-Backbone interact. energy: -0.632
local terms energy: -171.943372
where:
bonds (distance) C4'-P energy: -34.960
bonds (distance) P-C4' energy: -26.299
flat angles C4'-P-C4' energy: -34.938
flat angles P-C4'-P energy: -24.932
tors. eta vs tors. theta energy: -50.815
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -724.705768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.705768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.894163 (E_RNA)
where:
Base-Base interactions energy: -516.560
where: short stacking energy: -207.942
Base-Backbone interact. energy: -1.013
local terms energy: -207.321794
where:
bonds (distance) C4'-P energy: -39.926
bonds (distance) P-C4' energy: -37.235
flat angles C4'-P-C4' energy: -39.850
flat angles P-C4'-P energy: -32.998
tors. eta vs tors. theta energy: -57.312
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -709.197181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.197181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.292054 (E_RNA)
where:
Base-Base interactions energy: -513.061
where: short stacking energy: -201.355
Base-Backbone interact. energy: -0.267
local terms energy: -195.963233
where:
bonds (distance) C4'-P energy: -39.359
bonds (distance) P-C4' energy: -34.921
flat angles C4'-P-C4' energy: -45.202
flat angles P-C4'-P energy: -22.894
tors. eta vs tors. theta energy: -53.587
Dist. restrs. and SS energy: 0.095 (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: 5
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -717.455888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.455888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.096562 (E_RNA)
where:
Base-Base interactions energy: -503.444
where: short stacking energy: -222.448
Base-Backbone interact. energy: -0.001
local terms energy: -214.651327
where:
bonds (distance) C4'-P energy: -36.060
bonds (distance) P-C4' energy: -41.634
flat angles C4'-P-C4' energy: -47.546
flat angles P-C4'-P energy: -29.879
tors. eta vs tors. theta energy: -59.533
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -663.035480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.035480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.688812 (E_RNA)
where:
Base-Base interactions energy: -474.414
where: short stacking energy: -201.049
Base-Backbone interact. energy: -0.806
local terms energy: -188.469062
where:
bonds (distance) C4'-P energy: -28.484
bonds (distance) P-C4' energy: -43.543
flat angles C4'-P-C4' energy: -35.368
flat angles P-C4'-P energy: -26.838
tors. eta vs tors. theta energy: -54.236
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -679.791511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.791511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.296708 (E_RNA)
where:
Base-Base interactions energy: -482.647
where: short stacking energy: -209.425
Base-Backbone interact. energy: -0.787
local terms energy: -196.862342
where:
bonds (distance) C4'-P energy: -36.252
bonds (distance) P-C4' energy: -36.814
flat angles C4'-P-C4' energy: -40.073
flat angles P-C4'-P energy: -27.849
tors. eta vs tors. theta energy: -55.875
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -661.579360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.579360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.774643 (E_RNA)
where:
Base-Base interactions energy: -476.340
where: short stacking energy: -196.463
Base-Backbone interact. energy: -0.693
local terms energy: -184.742030
where:
bonds (distance) C4'-P energy: -30.517
bonds (distance) P-C4' energy: -36.792
flat angles C4'-P-C4' energy: -37.957
flat angles P-C4'-P energy: -25.520
tors. eta vs tors. theta energy: -53.956
Dist. restrs. and SS energy: 0.195 (S_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: 152
Temperature: 1.200000
Total energy: -646.685735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.685735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.247288 (E_RNA)
where:
Base-Base interactions energy: -466.406
where: short stacking energy: -185.226
Base-Backbone interact. energy: -0.096
local terms energy: -180.745458
where:
bonds (distance) C4'-P energy: -35.232
bonds (distance) P-C4' energy: -34.758
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -24.479
tors. eta vs tors. theta energy: -52.073
Dist. restrs. and SS energy: 0.562 (S_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: 152
Temperature: 1.250000
Total energy: -636.944992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.944992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.387467 (E_RNA)
where:
Base-Base interactions energy: -457.332
where: short stacking energy: -188.312
Base-Backbone interact. energy: -0.459
local terms energy: -179.596448
where:
bonds (distance) C4'-P energy: -32.415
bonds (distance) P-C4' energy: -28.168
flat angles C4'-P-C4' energy: -41.480
flat angles P-C4'-P energy: -29.202
tors. eta vs tors. theta energy: -48.332
Dist. restrs. and SS energy: 0.442 (S_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: -621.939031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.939031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.194806 (E_RNA)
where:
Base-Base interactions energy: -448.286
where: short stacking energy: -186.614
Base-Backbone interact. energy: -0.113
local terms energy: -174.795384
where:
bonds (distance) C4'-P energy: -20.870
bonds (distance) P-C4' energy: -41.556
flat angles C4'-P-C4' energy: -37.386
flat angles P-C4'-P energy: -21.155
tors. eta vs tors. theta energy: -53.828
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: 10, replica: 7
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -603.533410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.533410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.807592 (E_RNA)
where:
Base-Base interactions energy: -426.033
where: short stacking energy: -167.126
Base-Backbone interact. energy: -0.306
local terms energy: -177.469188
where:
bonds (distance) C4'-P energy: -34.442
bonds (distance) P-C4' energy: -35.859
flat angles C4'-P-C4' energy: -33.375
flat angles P-C4'-P energy: -18.730
tors. eta vs tors. theta energy: -55.063
Dist. restrs. and SS energy: 0.274 (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: 8
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -710.666995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.666995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.222123 (E_RNA)
where:
Base-Base interactions energy: -514.042
where: short stacking energy: -207.881
Base-Backbone interact. energy: -0.120
local terms energy: -197.059710
where:
bonds (distance) C4'-P energy: -34.198
bonds (distance) P-C4' energy: -39.047
flat angles C4'-P-C4' energy: -40.708
flat angles P-C4'-P energy: -28.721
tors. eta vs tors. theta energy: -54.385
Dist. restrs. and SS energy: 0.555 (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: 6
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -733.676201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.676201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.844203 (E_RNA)
where:
Base-Base interactions energy: -527.612
where: short stacking energy: -213.878
Base-Backbone interact. energy: -0.464
local terms energy: -205.768074
where:
bonds (distance) C4'-P energy: -37.758
bonds (distance) P-C4' energy: -38.751
flat angles C4'-P-C4' energy: -40.115
flat angles P-C4'-P energy: -31.408
tors. eta vs tors. theta energy: -57.736
Dist. restrs. and SS energy: 0.168 (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: 153
Temperature: 1.000000
Total energy: -705.277150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.277150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.513476 (E_RNA)
where:
Base-Base interactions energy: -499.060
where: short stacking energy: -206.646
Base-Backbone interact. energy: 0.061
local terms energy: -206.513937
where:
bonds (distance) C4'-P energy: -37.065
bonds (distance) P-C4' energy: -39.700
flat angles C4'-P-C4' energy: -43.982
flat angles P-C4'-P energy: -30.160
tors. eta vs tors. theta energy: -55.608
Dist. restrs. and SS energy: 0.236 (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: 10
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -694.373780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.373780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.591471 (E_RNA)
where:
Base-Base interactions energy: -499.894
where: short stacking energy: -217.287
Base-Backbone interact. energy: -0.140
local terms energy: -194.556745
where:
bonds (distance) C4'-P energy: -37.468
bonds (distance) P-C4' energy: -36.920
flat angles C4'-P-C4' energy: -37.893
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -59.607
Dist. restrs. and SS energy: 0.218 (S_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: 153
Temperature: 1.100000
Total energy: -669.115313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.115313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.098772 (E_RNA)
where:
Base-Base interactions energy: -478.165
where: short stacking energy: -208.003
Base-Backbone interact. energy: -0.086
local terms energy: -191.846975
where:
bonds (distance) C4'-P energy: -25.657
bonds (distance) P-C4' energy: -40.315
flat angles C4'-P-C4' energy: -44.703
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -60.748
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -657.399337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.399337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.103245 (E_RNA)
where:
Base-Base interactions energy: -464.035
where: short stacking energy: -194.841
Base-Backbone interact. energy: -0.367
local terms energy: -193.700899
where:
bonds (distance) C4'-P energy: -32.159
bonds (distance) P-C4' energy: -35.773
flat angles C4'-P-C4' energy: -41.012
flat angles P-C4'-P energy: -30.221
tors. eta vs tors. theta energy: -54.536
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -638.838860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.838860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.102432 (E_RNA)
where:
Base-Base interactions energy: -449.578
where: short stacking energy: -187.360
Base-Backbone interact. energy: -0.345
local terms energy: -189.179493
where:
bonds (distance) C4'-P energy: -33.853
bonds (distance) P-C4' energy: -40.505
flat angles C4'-P-C4' energy: -36.165
flat angles P-C4'-P energy: -25.398
tors. eta vs tors. theta energy: -53.259
Dist. restrs. and SS energy: 0.264 (S_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: 153
Temperature: 1.250000
Total energy: -625.361070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.361070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.926932 (E_RNA)
where:
Base-Base interactions energy: -435.003
where: short stacking energy: -188.061
Base-Backbone interact. energy: 1.472
local terms energy: -192.396249
where:
bonds (distance) C4'-P energy: -34.136
bonds (distance) P-C4' energy: -35.705
flat angles C4'-P-C4' energy: -42.067
flat angles P-C4'-P energy: -25.458
tors. eta vs tors. theta energy: -55.031
Dist. restrs. and SS energy: 0.566 (S_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: 153
Temperature: 1.300000
Total energy: -606.265646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.265646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.918192 (E_RNA)
where:
Base-Base interactions energy: -436.323
where: short stacking energy: -181.183
Base-Backbone interact. energy: -0.938
local terms energy: -169.657716
where:
bonds (distance) C4'-P energy: -31.126
bonds (distance) P-C4' energy: -32.353
flat angles C4'-P-C4' energy: -42.172
flat angles P-C4'-P energy: -17.769
tors. eta vs tors. theta energy: -46.237
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -607.677831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.677831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.888597 (E_RNA)
where:
Base-Base interactions energy: -437.256
where: short stacking energy: -182.508
Base-Backbone interact. energy: 0.456
local terms energy: -171.088270
where:
bonds (distance) C4'-P energy: -33.793
bonds (distance) P-C4' energy: -20.315
flat angles C4'-P-C4' energy: -38.924
flat angles P-C4'-P energy: -27.003
tors. eta vs tors. theta energy: -51.054
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -729.116183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.116183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.467942 (E_RNA)
where:
Base-Base interactions energy: -525.697
where: short stacking energy: -218.730
Base-Backbone interact. energy: -0.833
local terms energy: -202.937362
where:
bonds (distance) C4'-P energy: -32.381
bonds (distance) P-C4' energy: -38.050
flat angles C4'-P-C4' energy: -42.595
flat angles P-C4'-P energy: -30.440
tors. eta vs tors. theta energy: -59.471
Dist. restrs. and SS energy: 0.352 (S_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: 154
Temperature: 0.950000
Total energy: -722.910186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.910186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.290689 (E_RNA)
where:
Base-Base interactions energy: -518.678
where: short stacking energy: -208.039
Base-Backbone interact. energy: -1.471
local terms energy: -203.141465
where:
bonds (distance) C4'-P energy: -35.935
bonds (distance) P-C4' energy: -35.698
flat angles C4'-P-C4' energy: -39.453
flat angles P-C4'-P energy: -31.438
tors. eta vs tors. theta energy: -60.617
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -683.206123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.206123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.828561 (E_RNA)
where:
Base-Base interactions energy: -490.775
where: short stacking energy: -207.168
Base-Backbone interact. energy: -0.011
local terms energy: -193.041750
where:
bonds (distance) C4'-P energy: -29.464
bonds (distance) P-C4' energy: -36.069
flat angles C4'-P-C4' energy: -42.571
flat angles P-C4'-P energy: -28.965
tors. eta vs tors. theta energy: -55.972
Dist. restrs. and SS energy: 0.622 (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: 5
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -686.426860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.426860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.801609 (E_RNA)
where:
Base-Base interactions energy: -486.976
where: short stacking energy: -207.626
Base-Backbone interact. energy: -0.121
local terms energy: -199.704499
where:
bonds (distance) C4'-P energy: -38.324
bonds (distance) P-C4' energy: -32.469
flat angles C4'-P-C4' energy: -43.719
flat angles P-C4'-P energy: -25.401
tors. eta vs tors. theta energy: -59.792
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -667.209185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.209185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.613233 (E_RNA)
where:
Base-Base interactions energy: -483.338
where: short stacking energy: -193.599
Base-Backbone interact. energy: -2.745
local terms energy: -181.531061
where:
bonds (distance) C4'-P energy: -33.658
bonds (distance) P-C4' energy: -34.813
flat angles C4'-P-C4' energy: -42.138
flat angles P-C4'-P energy: -18.061
tors. eta vs tors. theta energy: -52.861
Dist. restrs. and SS energy: 0.404 (S_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: 154
Temperature: 1.150000
Total energy: -654.439466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.439466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.691658 (E_RNA)
where:
Base-Base interactions energy: -467.647
where: short stacking energy: -195.734
Base-Backbone interact. energy: 2.639
local terms energy: -189.683663
where:
bonds (distance) C4'-P energy: -31.122
bonds (distance) P-C4' energy: -37.526
flat angles C4'-P-C4' energy: -41.239
flat angles P-C4'-P energy: -27.968
tors. eta vs tors. theta energy: -51.828
Dist. restrs. and SS energy: 0.252 (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: 3
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -639.678431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.678431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.364597 (E_RNA)
where:
Base-Base interactions energy: -451.361
where: short stacking energy: -184.262
Base-Backbone interact. energy: 0.058
local terms energy: -189.062199
where:
bonds (distance) C4'-P energy: -35.613
bonds (distance) P-C4' energy: -40.483
flat angles C4'-P-C4' energy: -40.938
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -50.272
Dist. restrs. and SS energy: 0.686 (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: 154
Temperature: 1.250000
Total energy: -620.601517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.601517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.882829 (E_RNA)
where:
Base-Base interactions energy: -457.578
where: short stacking energy: -177.401
Base-Backbone interact. energy: -0.365
local terms energy: -162.939343
where:
bonds (distance) C4'-P energy: -28.673
bonds (distance) P-C4' energy: -29.834
flat angles C4'-P-C4' energy: -35.967
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -44.484
Dist. restrs. and SS energy: 0.281 (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: 2
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -613.631066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.631066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.915731 (E_RNA)
where:
Base-Base interactions energy: -439.602
where: short stacking energy: -178.961
Base-Backbone interact. energy: -0.061
local terms energy: -174.252705
where:
bonds (distance) C4'-P energy: -31.325
bonds (distance) P-C4' energy: -31.064
flat angles C4'-P-C4' energy: -40.710
flat angles P-C4'-P energy: -30.447
tors. eta vs tors. theta energy: -40.707
Dist. restrs. and SS energy: 0.285 (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: 7
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -593.795241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.795241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.759147 (E_RNA)
where:
Base-Base interactions energy: -435.670
where: short stacking energy: -167.427
Base-Backbone interact. energy: 0.606
local terms energy: -159.694932
where:
bonds (distance) C4'-P energy: -29.669
bonds (distance) P-C4' energy: -32.001
flat angles C4'-P-C4' energy: -32.218
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -44.508
Dist. restrs. and SS energy: 0.964 (S_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: -725.569851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.569851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.254455 (E_RNA)
where:
Base-Base interactions energy: -512.537
where: short stacking energy: -216.812
Base-Backbone interact. energy: -0.570
local terms energy: -213.146791
where:
bonds (distance) C4'-P energy: -38.648
bonds (distance) P-C4' energy: -40.412
flat angles C4'-P-C4' energy: -46.157
flat angles P-C4'-P energy: -32.804
tors. eta vs tors. theta energy: -55.125
Dist. restrs. and SS energy: 0.685 (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: 8
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -721.782806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.782806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.870972 (E_RNA)
where:
Base-Base interactions energy: -514.628
where: short stacking energy: -215.657
Base-Backbone interact. energy: -1.456
local terms energy: -205.786602
where:
bonds (distance) C4'-P energy: -37.082
bonds (distance) P-C4' energy: -35.179
flat angles C4'-P-C4' energy: -43.059
flat angles P-C4'-P energy: -32.765
tors. eta vs tors. theta energy: -57.702
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -682.315600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.315600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.537891 (E_RNA)
where:
Base-Base interactions energy: -490.109
where: short stacking energy: -206.444
Base-Backbone interact. energy: -1.109
local terms energy: -191.319792
where:
bonds (distance) C4'-P energy: -40.870
bonds (distance) P-C4' energy: -28.660
flat angles C4'-P-C4' energy: -40.853
flat angles P-C4'-P energy: -26.125
tors. eta vs tors. theta energy: -54.811
Dist. restrs. and SS energy: 0.222 (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: 4
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -697.219038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.219038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.662975 (E_RNA)
where:
Base-Base interactions energy: -506.986
where: short stacking energy: -203.262
Base-Backbone interact. energy: -0.992
local terms energy: -189.685001
where:
bonds (distance) C4'-P energy: -34.989
bonds (distance) P-C4' energy: -37.252
flat angles C4'-P-C4' energy: -37.909
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -55.079
Dist. restrs. and SS energy: 0.444 (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: 5
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -670.974908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.974908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.665608 (E_RNA)
where:
Base-Base interactions energy: -482.224
where: short stacking energy: -203.520
Base-Backbone interact. energy: -0.261
local terms energy: -189.180684
where:
bonds (distance) C4'-P energy: -32.205
bonds (distance) P-C4' energy: -36.130
flat angles C4'-P-C4' energy: -40.350
flat angles P-C4'-P energy: -23.568
tors. eta vs tors. theta energy: -56.928
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -648.451926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.451926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.712979 (E_RNA)
where:
Base-Base interactions energy: -476.193
where: short stacking energy: -199.898
Base-Backbone interact. energy: -0.259
local terms energy: -172.260982
where:
bonds (distance) C4'-P energy: -34.158
bonds (distance) P-C4' energy: -27.348
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -24.127
tors. eta vs tors. theta energy: -54.689
Dist. restrs. and SS energy: 0.261 (S_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: 155
Temperature: 1.200000
Total energy: -645.522917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.522917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.260564 (E_RNA)
where:
Base-Base interactions energy: -467.108
where: short stacking energy: -189.864
Base-Backbone interact. energy: 0.270
local terms energy: -179.422346
where:
bonds (distance) C4'-P energy: -36.162
bonds (distance) P-C4' energy: -29.859
flat angles C4'-P-C4' energy: -33.565
flat angles P-C4'-P energy: -24.973
tors. eta vs tors. theta energy: -54.864
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -633.719471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.719471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.636804 (E_RNA)
where:
Base-Base interactions energy: -449.415
where: short stacking energy: -186.731
Base-Backbone interact. energy: -0.163
local terms energy: -185.058554
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -37.043
flat angles C4'-P-C4' energy: -40.499
flat angles P-C4'-P energy: -30.892
tors. eta vs tors. theta energy: -48.498
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -612.566438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.566438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.980673 (E_RNA)
where:
Base-Base interactions energy: -453.020
where: short stacking energy: -179.693
Base-Backbone interact. energy: -0.517
local terms energy: -159.443520
where:
bonds (distance) C4'-P energy: -24.129
bonds (distance) P-C4' energy: -24.259
flat angles C4'-P-C4' energy: -35.270
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -50.795
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -601.627845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.627845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.169803 (E_RNA)
where:
Base-Base interactions energy: -437.329
where: short stacking energy: -174.600
Base-Backbone interact. energy: -0.848
local terms energy: -163.993179
where:
bonds (distance) C4'-P energy: -27.772
bonds (distance) P-C4' energy: -29.400
flat angles C4'-P-C4' energy: -33.448
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -52.964
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -729.690621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.690621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.042002 (E_RNA)
where:
Base-Base interactions energy: -521.361
where: short stacking energy: -207.091
Base-Backbone interact. energy: -0.785
local terms energy: -207.895431
where:
bonds (distance) C4'-P energy: -38.571
bonds (distance) P-C4' energy: -39.185
flat angles C4'-P-C4' energy: -43.353
flat angles P-C4'-P energy: -29.286
tors. eta vs tors. theta energy: -57.500
Dist. restrs. and SS energy: 0.351 (S_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: 156
Temperature: 0.950000
Total energy: -726.600054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.600054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.791802 (E_RNA)
where:
Base-Base interactions energy: -520.507
where: short stacking energy: -211.150
Base-Backbone interact. energy: -0.608
local terms energy: -205.676642
where:
bonds (distance) C4'-P energy: -41.938
bonds (distance) P-C4' energy: -34.488
flat angles C4'-P-C4' energy: -43.956
flat angles P-C4'-P energy: -29.414
tors. eta vs tors. theta energy: -55.882
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -675.574556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.574556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.974567 (E_RNA)
where:
Base-Base interactions energy: -485.708
where: short stacking energy: -201.110
Base-Backbone interact. energy: -0.028
local terms energy: -190.238005
where:
bonds (distance) C4'-P energy: -36.406
bonds (distance) P-C4' energy: -30.468
flat angles C4'-P-C4' energy: -43.212
flat angles P-C4'-P energy: -25.792
tors. eta vs tors. theta energy: -54.360
Dist. restrs. and SS energy: 0.400 (S_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: 156
Temperature: 1.050000
Total energy: -693.923931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.923931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.273442 (E_RNA)
where:
Base-Base interactions energy: -481.943
where: short stacking energy: -210.421
Base-Backbone interact. energy: -0.172
local terms energy: -212.158521
where:
bonds (distance) C4'-P energy: -36.833
bonds (distance) P-C4' energy: -38.034
flat angles C4'-P-C4' energy: -43.397
flat angles P-C4'-P energy: -32.705
tors. eta vs tors. theta energy: -61.189
Dist. restrs. and SS energy: 0.350 (S_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: 156
Temperature: 1.100000
Total energy: -666.806634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.806634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.075203 (E_RNA)
where:
Base-Base interactions energy: -477.416
where: short stacking energy: -200.337
Base-Backbone interact. energy: 0.191
local terms energy: -189.850446
where:
bonds (distance) C4'-P energy: -34.864
bonds (distance) P-C4' energy: -33.281
flat angles C4'-P-C4' energy: -36.223
flat angles P-C4'-P energy: -27.809
tors. eta vs tors. theta energy: -57.674
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -657.248788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.248788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.896593 (E_RNA)
where:
Base-Base interactions energy: -461.760
where: short stacking energy: -188.029
Base-Backbone interact. energy: -0.363
local terms energy: -195.773847
where:
bonds (distance) C4'-P energy: -32.098
bonds (distance) P-C4' energy: -31.465
flat angles C4'-P-C4' energy: -44.597
flat angles P-C4'-P energy: -31.278
tors. eta vs tors. theta energy: -56.335
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -637.283202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.283202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.635011 (E_RNA)
where:
Base-Base interactions energy: -461.855
where: short stacking energy: -181.433
Base-Backbone interact. energy: 0.481
local terms energy: -176.261332
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -32.402
flat angles C4'-P-C4' energy: -36.358
flat angles P-C4'-P energy: -33.041
tors. eta vs tors. theta energy: -48.188
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -628.290712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.290712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.803118 (E_RNA)
where:
Base-Base interactions energy: -452.714
where: short stacking energy: -185.152
Base-Backbone interact. energy: -0.721
local terms energy: -175.367888
where:
bonds (distance) C4'-P energy: -26.510
bonds (distance) P-C4' energy: -34.784
flat angles C4'-P-C4' energy: -36.747
flat angles P-C4'-P energy: -26.239
tors. eta vs tors. theta energy: -51.088
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -620.467840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.467840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.765209 (E_RNA)
where:
Base-Base interactions energy: -449.625
where: short stacking energy: -169.177
Base-Backbone interact. energy: -0.557
local terms energy: -170.583163
where:
bonds (distance) C4'-P energy: -30.137
bonds (distance) P-C4' energy: -26.092
flat angles C4'-P-C4' energy: -36.056
flat angles P-C4'-P energy: -24.040
tors. eta vs tors. theta energy: -54.257
Dist. restrs. and SS energy: 0.297 (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: 1
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -604.479302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.479302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.443286 (E_RNA)
where:
Base-Base interactions energy: -429.179
where: short stacking energy: -175.072
Base-Backbone interact. energy: 2.709
local terms energy: -178.973394
where:
bonds (distance) C4'-P energy: -40.038
bonds (distance) P-C4' energy: -24.750
flat angles C4'-P-C4' energy: -38.734
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -53.230
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -718.410300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.410300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.779647 (E_RNA)
where:
Base-Base interactions energy: -508.817
where: short stacking energy: -202.215
Base-Backbone interact. energy: -0.613
local terms energy: -209.349027
where:
bonds (distance) C4'-P energy: -39.907
bonds (distance) P-C4' energy: -41.078
flat angles C4'-P-C4' energy: -42.178
flat angles P-C4'-P energy: -29.501
tors. eta vs tors. theta energy: -56.685
Dist. restrs. and SS energy: 0.369 (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: 10
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -700.261681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.261681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.503427 (E_RNA)
where:
Base-Base interactions energy: -491.481
where: short stacking energy: -201.426
Base-Backbone interact. energy: -1.097
local terms energy: -207.924796
where:
bonds (distance) C4'-P energy: -35.767
bonds (distance) P-C4' energy: -33.998
flat angles C4'-P-C4' energy: -48.052
flat angles P-C4'-P energy: -34.386
tors. eta vs tors. theta energy: -55.722
Dist. restrs. and SS energy: 0.242 (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: 6
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -707.276596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.276596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.694553 (E_RNA)
where:
Base-Base interactions energy: -510.202
where: short stacking energy: -211.582
Base-Backbone interact. energy: -0.723
local terms energy: -196.769891
where:
bonds (distance) C4'-P energy: -37.644
bonds (distance) P-C4' energy: -26.465
flat angles C4'-P-C4' energy: -43.825
flat angles P-C4'-P energy: -29.770
tors. eta vs tors. theta energy: -59.065
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -673.432116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.432116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.642035 (E_RNA)
where:
Base-Base interactions energy: -477.871
where: short stacking energy: -197.520
Base-Backbone interact. energy: -0.475
local terms energy: -195.296598
where:
bonds (distance) C4'-P energy: -29.349
bonds (distance) P-C4' energy: -38.852
flat angles C4'-P-C4' energy: -38.429
flat angles P-C4'-P energy: -28.584
tors. eta vs tors. theta energy: -60.082
Dist. restrs. and SS energy: 0.210 (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: 157
Temperature: 1.100000
Total energy: -665.128862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.128862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.554338 (E_RNA)
where:
Base-Base interactions energy: -482.506
where: short stacking energy: -200.689
Base-Backbone interact. energy: -0.234
local terms energy: -182.814980
where:
bonds (distance) C4'-P energy: -29.380
bonds (distance) P-C4' energy: -32.257
flat angles C4'-P-C4' energy: -40.680
flat angles P-C4'-P energy: -22.276
tors. eta vs tors. theta energy: -58.222
Dist. restrs. and SS energy: 0.425 (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: 2
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -652.121342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.121342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.482141 (E_RNA)
where:
Base-Base interactions energy: -467.198
where: short stacking energy: -196.174
Base-Backbone interact. energy: -0.617
local terms energy: -184.667234
where:
bonds (distance) C4'-P energy: -31.779
bonds (distance) P-C4' energy: -35.481
flat angles C4'-P-C4' energy: -34.829
flat angles P-C4'-P energy: -28.865
tors. eta vs tors. theta energy: -53.713
Dist. restrs. and SS energy: 0.361 (S_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: 157
Temperature: 1.200000
Total energy: -649.423527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.423527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.002247 (E_RNA)
where:
Base-Base interactions energy: -468.660
where: short stacking energy: -196.672
Base-Backbone interact. energy: -1.300
local terms energy: -180.042223
where:
bonds (distance) C4'-P energy: -29.987
bonds (distance) P-C4' energy: -32.722
flat angles C4'-P-C4' energy: -34.550
flat angles P-C4'-P energy: -29.379
tors. eta vs tors. theta energy: -53.404
Dist. restrs. and SS energy: 0.579 (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: 7
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -643.183207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.183207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.553851 (E_RNA)
where:
Base-Base interactions energy: -461.693
where: short stacking energy: -196.260
Base-Backbone interact. energy: -0.640
local terms energy: -181.220798
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -35.004
flat angles C4'-P-C4' energy: -41.831
flat angles P-C4'-P energy: -23.143
tors. eta vs tors. theta energy: -55.659
Dist. restrs. and SS energy: 0.371 (S_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: 157
Temperature: 1.300000
Total energy: -623.414091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.414091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.148394 (E_RNA)
where:
Base-Base interactions energy: -444.429
where: short stacking energy: -175.624
Base-Backbone interact. energy: -1.095
local terms energy: -178.624192
where:
bonds (distance) C4'-P energy: -34.346
bonds (distance) P-C4' energy: -30.004
flat angles C4'-P-C4' energy: -36.321
flat angles P-C4'-P energy: -28.821
tors. eta vs tors. theta energy: -49.132
Dist. restrs. and SS energy: 0.734 (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: 1
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -607.458441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.458441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.373113 (E_RNA)
where:
Base-Base interactions energy: -441.410
where: short stacking energy: -175.355
Base-Backbone interact. energy: -0.195
local terms energy: -166.767588
where:
bonds (distance) C4'-P energy: -21.199
bonds (distance) P-C4' energy: -34.930
flat angles C4'-P-C4' energy: -36.738
flat angles P-C4'-P energy: -27.172
tors. eta vs tors. theta energy: -46.728
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -715.873749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.873749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.207596 (E_RNA)
where:
Base-Base interactions energy: -510.647
where: short stacking energy: -221.194
Base-Backbone interact. energy: 0.011
local terms energy: -205.571388
where:
bonds (distance) C4'-P energy: -33.821
bonds (distance) P-C4' energy: -36.335
flat angles C4'-P-C4' energy: -43.385
flat angles P-C4'-P energy: -34.199
tors. eta vs tors. theta energy: -57.832
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -706.798103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.798103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.061134 (E_RNA)
where:
Base-Base interactions energy: -505.556
where: short stacking energy: -203.100
Base-Backbone interact. energy: 0.147
local terms energy: -201.651912
where:
bonds (distance) C4'-P energy: -38.156
bonds (distance) P-C4' energy: -36.698
flat angles C4'-P-C4' energy: -45.751
flat angles P-C4'-P energy: -31.162
tors. eta vs tors. theta energy: -49.885
Dist. restrs. and SS energy: 0.263 (S_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: 158
Temperature: 1.000000
Total energy: -705.109868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.109868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.532359 (E_RNA)
where:
Base-Base interactions energy: -509.933
where: short stacking energy: -208.601
Base-Backbone interact. energy: -0.132
local terms energy: -195.467243
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -31.079
flat angles C4'-P-C4' energy: -42.927
flat angles P-C4'-P energy: -35.939
tors. eta vs tors. theta energy: -56.256
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -666.069465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.069465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.402796 (E_RNA)
where:
Base-Base interactions energy: -470.062
where: short stacking energy: -191.753
Base-Backbone interact. energy: -0.602
local terms energy: -195.738864
where:
bonds (distance) C4'-P energy: -41.432
bonds (distance) P-C4' energy: -32.897
flat angles C4'-P-C4' energy: -42.876
flat angles P-C4'-P energy: -27.599
tors. eta vs tors. theta energy: -50.936
Dist. restrs. and SS energy: 0.333 (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: 4
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -672.658043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.658043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.011246 (E_RNA)
where:
Base-Base interactions energy: -483.768
where: short stacking energy: -204.225
Base-Backbone interact. energy: -0.305
local terms energy: -188.937881
where:
bonds (distance) C4'-P energy: -28.544
bonds (distance) P-C4' energy: -34.564
flat angles C4'-P-C4' energy: -43.305
flat angles P-C4'-P energy: -25.731
tors. eta vs tors. theta energy: -56.793
Dist. restrs. and SS energy: 0.353 (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: 2
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -649.992139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.992139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.939126 (E_RNA)
where:
Base-Base interactions energy: -466.308
where: short stacking energy: -187.062
Base-Backbone interact. energy: 3.237
local terms energy: -187.868517
where:
bonds (distance) C4'-P energy: -30.894
bonds (distance) P-C4' energy: -39.158
flat angles C4'-P-C4' energy: -38.874
flat angles P-C4'-P energy: -27.649
tors. eta vs tors. theta energy: -51.294
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -643.285554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.285554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.652756 (E_RNA)
where:
Base-Base interactions energy: -461.347
where: short stacking energy: -178.513
Base-Backbone interact. energy: -1.375
local terms energy: -180.930848
where:
bonds (distance) C4'-P energy: -28.637
bonds (distance) P-C4' energy: -41.562
flat angles C4'-P-C4' energy: -36.897
flat angles P-C4'-P energy: -25.139
tors. eta vs tors. theta energy: -48.696
Dist. restrs. and SS energy: 0.367 (S_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: 158
Temperature: 1.250000
Total energy: -639.909511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.909511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.282206 (E_RNA)
where:
Base-Base interactions energy: -455.761
where: short stacking energy: -186.381
Base-Backbone interact. energy: 0.891
local terms energy: -185.413034
where:
bonds (distance) C4'-P energy: -35.554
bonds (distance) P-C4' energy: -36.563
flat angles C4'-P-C4' energy: -34.354
flat angles P-C4'-P energy: -27.720
tors. eta vs tors. theta energy: -51.222
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -620.028883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.028883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.413375 (E_RNA)
where:
Base-Base interactions energy: -456.395
where: short stacking energy: -189.329
Base-Backbone interact. energy: -0.131
local terms energy: -163.888027
where:
bonds (distance) C4'-P energy: -19.934
bonds (distance) P-C4' energy: -33.315
flat angles C4'-P-C4' energy: -34.791
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -52.351
Dist. restrs. and SS energy: 0.384 (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: 158
Temperature: 1.350000
Total energy: -589.323044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.323044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.197733 (E_RNA)
where:
Base-Base interactions energy: -431.797
where: short stacking energy: -173.158
Base-Backbone interact. energy: 0.219
local terms energy: -158.620240
where:
bonds (distance) C4'-P energy: -28.145
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -38.869
flat angles P-C4'-P energy: -16.125
tors. eta vs tors. theta energy: -45.852
Dist. restrs. and SS energy: 0.875 (S_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: 159
Temperature: 0.900000
Total energy: -701.797521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.797521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.207334 (E_RNA)
where:
Base-Base interactions energy: -489.782
where: short stacking energy: -198.176
Base-Backbone interact. energy: -1.180
local terms energy: -211.244793
where:
bonds (distance) C4'-P energy: -41.329
bonds (distance) P-C4' energy: -39.246
flat angles C4'-P-C4' energy: -44.790
flat angles P-C4'-P energy: -33.429
tors. eta vs tors. theta energy: -52.451
Dist. restrs. and SS energy: 0.410 (S_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: 159
Temperature: 0.950000
Total energy: -720.709783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.709783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.296180 (E_RNA)
where:
Base-Base interactions energy: -514.814
where: short stacking energy: -211.662
Base-Backbone interact. energy: -0.317
local terms energy: -206.165597
where:
bonds (distance) C4'-P energy: -35.348
bonds (distance) P-C4' energy: -33.983
flat angles C4'-P-C4' energy: -44.734
flat angles P-C4'-P energy: -35.966
tors. eta vs tors. theta energy: -56.135
Dist. restrs. and SS energy: 0.586 (S_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: 159
Temperature: 1.000000
Total energy: -700.294935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.294935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.757090 (E_RNA)
where:
Base-Base interactions energy: -509.928
where: short stacking energy: -197.447
Base-Backbone interact. energy: -0.588
local terms energy: -190.240840
where:
bonds (distance) C4'-P energy: -30.996
bonds (distance) P-C4' energy: -35.148
flat angles C4'-P-C4' energy: -37.383
flat angles P-C4'-P energy: -32.493
tors. eta vs tors. theta energy: -54.221
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -665.310114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.310114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.542532 (E_RNA)
where:
Base-Base interactions energy: -474.512
where: short stacking energy: -190.621
Base-Backbone interact. energy: -0.470
local terms energy: -190.560989
where:
bonds (distance) C4'-P energy: -39.433
bonds (distance) P-C4' energy: -27.249
flat angles C4'-P-C4' energy: -43.795
flat angles P-C4'-P energy: -26.606
tors. eta vs tors. theta energy: -53.478
Dist. restrs. and SS energy: 0.232 (S_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: 159
Temperature: 1.100000
Total energy: -667.343538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.343538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.678910 (E_RNA)
where:
Base-Base interactions energy: -474.729
where: short stacking energy: -189.832
Base-Backbone interact. energy: -1.482
local terms energy: -191.467739
where:
bonds (distance) C4'-P energy: -32.118
bonds (distance) P-C4' energy: -37.553
flat angles C4'-P-C4' energy: -41.652
flat angles P-C4'-P energy: -25.416
tors. eta vs tors. theta energy: -54.729
Dist. restrs. and SS energy: 0.335 (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: 2
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -656.905242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.905242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.151629 (E_RNA)
where:
Base-Base interactions energy: -470.620
where: short stacking energy: -199.102
Base-Backbone interact. energy: -0.668
local terms energy: -185.863897
where:
bonds (distance) C4'-P energy: -37.292
bonds (distance) P-C4' energy: -29.955
flat angles C4'-P-C4' energy: -31.270
flat angles P-C4'-P energy: -32.478
tors. eta vs tors. theta energy: -54.869
Dist. restrs. and SS energy: 0.246 (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: 5
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -653.442025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.442025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.211612 (E_RNA)
where:
Base-Base interactions energy: -467.401
where: short stacking energy: -192.829
Base-Backbone interact. energy: -0.501
local terms energy: -186.309179
where:
bonds (distance) C4'-P energy: -29.896
bonds (distance) P-C4' energy: -31.926
flat angles C4'-P-C4' energy: -39.714
flat angles P-C4'-P energy: -26.526
tors. eta vs tors. theta energy: -58.247
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -635.597489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.597489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.594574 (E_RNA)
where:
Base-Base interactions energy: -453.452
where: short stacking energy: -187.667
Base-Backbone interact. energy: -0.263
local terms energy: -182.879356
where:
bonds (distance) C4'-P energy: -35.397
bonds (distance) P-C4' energy: -34.579
flat angles C4'-P-C4' energy: -33.638
flat angles P-C4'-P energy: -26.731
tors. eta vs tors. theta energy: -52.534
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -609.279212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.279212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.107285 (E_RNA)
where:
Base-Base interactions energy: -452.771
where: short stacking energy: -183.173
Base-Backbone interact. energy: -0.466
local terms energy: -156.870396
where:
bonds (distance) C4'-P energy: -23.466
bonds (distance) P-C4' energy: -25.084
flat angles C4'-P-C4' energy: -34.706
flat angles P-C4'-P energy: -26.702
tors. eta vs tors. theta energy: -46.912
Dist. restrs. and SS energy: 0.828 (S_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: 159
Temperature: 1.350000
Total energy: -609.919926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.919926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.123972 (E_RNA)
where:
Base-Base interactions energy: -436.899
where: short stacking energy: -174.148
Base-Backbone interact. energy: 0.054
local terms energy: -174.279415
where:
bonds (distance) C4'-P energy: -28.772
bonds (distance) P-C4' energy: -34.525
flat angles C4'-P-C4' energy: -39.433
flat angles P-C4'-P energy: -21.498
tors. eta vs tors. theta energy: -50.051
Dist. restrs. and SS energy: 1.204 (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: 6
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -723.500373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.500373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.878419 (E_RNA)
where:
Base-Base interactions energy: -515.767
where: short stacking energy: -215.694
Base-Backbone interact. energy: -1.738
local terms energy: -206.373051
where:
bonds (distance) C4'-P energy: -40.539
bonds (distance) P-C4' energy: -36.011
flat angles C4'-P-C4' energy: -44.526
flat angles P-C4'-P energy: -28.024
tors. eta vs tors. theta energy: -57.273
Dist. restrs. and SS energy: 0.378 (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: 10
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -692.085672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.085672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.294363 (E_RNA)
where:
Base-Base interactions energy: -489.920
where: short stacking energy: -201.145
Base-Backbone interact. energy: -0.452
local terms energy: -201.922783
where:
bonds (distance) C4'-P energy: -37.167
bonds (distance) P-C4' energy: -37.712
flat angles C4'-P-C4' energy: -44.413
flat angles P-C4'-P energy: -29.780
tors. eta vs tors. theta energy: -52.850
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -698.003784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.003784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.300055 (E_RNA)
where:
Base-Base interactions energy: -500.996
where: short stacking energy: -197.430
Base-Backbone interact. energy: -0.380
local terms energy: -196.923182
where:
bonds (distance) C4'-P energy: -35.233
bonds (distance) P-C4' energy: -36.976
flat angles C4'-P-C4' energy: -38.951
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -61.240
Dist. restrs. and SS energy: 0.296 (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: 8
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -686.505099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.505099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.893591 (E_RNA)
where:
Base-Base interactions energy: -501.351
where: short stacking energy: -194.181
Base-Backbone interact. energy: -0.383
local terms energy: -186.159166
where:
bonds (distance) C4'-P energy: -29.519
bonds (distance) P-C4' energy: -37.011
flat angles C4'-P-C4' energy: -43.675
flat angles P-C4'-P energy: -25.949
tors. eta vs tors. theta energy: -50.006
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -668.300461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.300461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.938599 (E_RNA)
where:
Base-Base interactions energy: -477.445
where: short stacking energy: -202.108
Base-Backbone interact. energy: -0.422
local terms energy: -191.071287
where:
bonds (distance) C4'-P energy: -28.833
bonds (distance) P-C4' energy: -38.906
flat angles C4'-P-C4' energy: -36.506
flat angles P-C4'-P energy: -29.048
tors. eta vs tors. theta energy: -57.778
Dist. restrs. and SS energy: 0.638 (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: 2
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -658.318545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.318545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.800851 (E_RNA)
where:
Base-Base interactions energy: -472.928
where: short stacking energy: -189.882
Base-Backbone interact. energy: -0.484
local terms energy: -185.388838
where:
bonds (distance) C4'-P energy: -37.441
bonds (distance) P-C4' energy: -23.644
flat angles C4'-P-C4' energy: -43.324
flat angles P-C4'-P energy: -25.603
tors. eta vs tors. theta energy: -55.377
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -642.153957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.153957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.650038 (E_RNA)
where:
Base-Base interactions energy: -455.450
where: short stacking energy: -182.296
Base-Backbone interact. energy: -0.367
local terms energy: -186.833024
where:
bonds (distance) C4'-P energy: -34.902
bonds (distance) P-C4' energy: -39.454
flat angles C4'-P-C4' energy: -36.516
flat angles P-C4'-P energy: -25.405
tors. eta vs tors. theta energy: -50.556
Dist. restrs. and SS energy: 0.496 (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: 5
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -640.656561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.656561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.534550 (E_RNA)
where:
Base-Base interactions energy: -475.202
where: short stacking energy: -186.863
Base-Backbone interact. energy: -0.403
local terms energy: -165.929209
where:
bonds (distance) C4'-P energy: -28.534
bonds (distance) P-C4' energy: -26.918
flat angles C4'-P-C4' energy: -38.276
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -50.555
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -621.751533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.751533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.625312 (E_RNA)
where:
Base-Base interactions energy: -436.741
where: short stacking energy: -184.823
Base-Backbone interact. energy: -0.323
local terms energy: -185.561347
where:
bonds (distance) C4'-P energy: -35.650
bonds (distance) P-C4' energy: -33.222
flat angles C4'-P-C4' energy: -34.971
flat angles P-C4'-P energy: -26.131
tors. eta vs tors. theta energy: -55.588
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -604.345018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.345018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.773155 (E_RNA)
where:
Base-Base interactions energy: -437.504
where: short stacking energy: -180.343
Base-Backbone interact. energy: -0.359
local terms energy: -166.910690
where:
bonds (distance) C4'-P energy: -32.439
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -32.033
flat angles P-C4'-P energy: -23.662
tors. eta vs tors. theta energy: -49.063
Dist. restrs. and SS energy: 0.428 (S_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: -729.209636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.209636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.308762 (E_RNA)
where:
Base-Base interactions energy: -520.445
where: short stacking energy: -209.380
Base-Backbone interact. energy: 0.997
local terms energy: -209.861091
where:
bonds (distance) C4'-P energy: -41.075
bonds (distance) P-C4' energy: -36.466
flat angles C4'-P-C4' energy: -42.886
flat angles P-C4'-P energy: -32.767
tors. eta vs tors. theta energy: -56.667
Dist. restrs. and SS energy: 0.099 (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: 3
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -698.619182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.619182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.796561 (E_RNA)
where:
Base-Base interactions energy: -497.508
where: short stacking energy: -210.218
Base-Backbone interact. energy: -0.967
local terms energy: -200.321731
where:
bonds (distance) C4'-P energy: -38.967
bonds (distance) P-C4' energy: -37.308
flat angles C4'-P-C4' energy: -40.536
flat angles P-C4'-P energy: -21.841
tors. eta vs tors. theta energy: -61.670
Dist. restrs. and SS energy: 0.177 (S_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: 161
Temperature: 1.000000
Total energy: -707.968275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.968275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.817097 (E_RNA)
where:
Base-Base interactions energy: -492.258
where: short stacking energy: -211.342
Base-Backbone interact. energy: -1.593
local terms energy: -214.965689
where:
bonds (distance) C4'-P energy: -37.158
bonds (distance) P-C4' energy: -40.955
flat angles C4'-P-C4' energy: -48.506
flat angles P-C4'-P energy: -27.006
tors. eta vs tors. theta energy: -61.340
Dist. restrs. and SS energy: 0.849 (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: 8
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -707.112965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.112965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.970310 (E_RNA)
where:
Base-Base interactions energy: -510.471
where: short stacking energy: -199.230
Base-Backbone interact. energy: -0.445
local terms energy: -197.054159
where:
bonds (distance) C4'-P energy: -39.625
bonds (distance) P-C4' energy: -36.107
flat angles C4'-P-C4' energy: -43.262
flat angles P-C4'-P energy: -27.028
tors. eta vs tors. theta energy: -51.033
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -673.284645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.284645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.562513 (E_RNA)
where:
Base-Base interactions energy: -485.758
where: short stacking energy: -206.182
Base-Backbone interact. energy: -0.274
local terms energy: -187.530402
where:
bonds (distance) C4'-P energy: -29.895
bonds (distance) P-C4' energy: -34.088
flat angles C4'-P-C4' energy: -44.490
flat angles P-C4'-P energy: -27.935
tors. eta vs tors. theta energy: -51.122
Dist. restrs. and SS energy: 0.278 (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: 7
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -644.889919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.889919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.397007 (E_RNA)
where:
Base-Base interactions energy: -466.955
where: short stacking energy: -198.510
Base-Backbone interact. energy: -0.543
local terms energy: -177.898609
where:
bonds (distance) C4'-P energy: -24.402
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -37.470
flat angles P-C4'-P energy: -29.462
tors. eta vs tors. theta energy: -55.781
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -654.748464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.748464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.977164 (E_RNA)
where:
Base-Base interactions energy: -461.820
where: short stacking energy: -194.368
Base-Backbone interact. energy: -0.351
local terms energy: -192.805728
where:
bonds (distance) C4'-P energy: -35.047
bonds (distance) P-C4' energy: -35.584
flat angles C4'-P-C4' energy: -41.709
flat angles P-C4'-P energy: -21.972
tors. eta vs tors. theta energy: -58.494
Dist. restrs. and SS energy: 0.229 (S_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: 161
Temperature: 1.250000
Total energy: -623.284655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.284655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.425569 (E_RNA)
where:
Base-Base interactions energy: -447.821
where: short stacking energy: -175.192
Base-Backbone interact. energy: 0.692
local terms energy: -176.295984
where:
bonds (distance) C4'-P energy: -28.470
bonds (distance) P-C4' energy: -28.796
flat angles C4'-P-C4' energy: -38.254
flat angles P-C4'-P energy: -30.057
tors. eta vs tors. theta energy: -50.719
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -608.967996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.967996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.401703 (E_RNA)
where:
Base-Base interactions energy: -434.600
where: short stacking energy: -180.623
Base-Backbone interact. energy: -0.230
local terms energy: -174.571886
where:
bonds (distance) C4'-P energy: -34.143
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -38.430
flat angles P-C4'-P energy: -24.720
tors. eta vs tors. theta energy: -48.875
Dist. restrs. and SS energy: 0.434 (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: 1
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -588.315555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.315555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.701222 (E_RNA)
where:
Base-Base interactions energy: -427.674
where: short stacking energy: -171.536
Base-Backbone interact. energy: -0.319
local terms energy: -160.707913
where:
bonds (distance) C4'-P energy: -21.762
bonds (distance) P-C4' energy: -33.616
flat angles C4'-P-C4' energy: -38.733
flat angles P-C4'-P energy: -17.090
tors. eta vs tors. theta energy: -49.507
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -714.566587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.566587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.703873 (E_RNA)
where:
Base-Base interactions energy: -513.738
where: short stacking energy: -220.194
Base-Backbone interact. energy: -1.038
local terms energy: -199.928426
where:
bonds (distance) C4'-P energy: -33.312
bonds (distance) P-C4' energy: -38.620
flat angles C4'-P-C4' energy: -42.251
flat angles P-C4'-P energy: -25.199
tors. eta vs tors. theta energy: -60.546
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -711.968829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.968829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.586869 (E_RNA)
where:
Base-Base interactions energy: -503.595
where: short stacking energy: -204.676
Base-Backbone interact. energy: -0.694
local terms energy: -208.298529
where:
bonds (distance) C4'-P energy: -41.252
bonds (distance) P-C4' energy: -38.336
flat angles C4'-P-C4' energy: -41.877
flat angles P-C4'-P energy: -30.103
tors. eta vs tors. theta energy: -56.730
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -706.033963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.033963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.615098 (E_RNA)
where:
Base-Base interactions energy: -504.314
where: short stacking energy: -206.499
Base-Backbone interact. energy: -0.012
local terms energy: -202.289481
where:
bonds (distance) C4'-P energy: -35.930
bonds (distance) P-C4' energy: -38.794
flat angles C4'-P-C4' energy: -46.151
flat angles P-C4'-P energy: -28.181
tors. eta vs tors. theta energy: -53.234
Dist. restrs. and SS energy: 0.581 (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: 10
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -693.593315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.593315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.261161 (E_RNA)
where:
Base-Base interactions energy: -493.710
where: short stacking energy: -209.737
Base-Backbone interact. energy: -0.394
local terms energy: -200.157940
where:
bonds (distance) C4'-P energy: -32.593
bonds (distance) P-C4' energy: -36.022
flat angles C4'-P-C4' energy: -34.882
flat angles P-C4'-P energy: -33.866
tors. eta vs tors. theta energy: -62.794
Dist. restrs. and SS energy: 0.668 (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: 7
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -650.939318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.939318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.198144 (E_RNA)
where:
Base-Base interactions energy: -461.208
where: short stacking energy: -193.103
Base-Backbone interact. energy: 0.333
local terms energy: -190.323252
where:
bonds (distance) C4'-P energy: -34.889
bonds (distance) P-C4' energy: -34.402
flat angles C4'-P-C4' energy: -41.963
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -55.918
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -658.974575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.974575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.232427 (E_RNA)
where:
Base-Base interactions energy: -466.556
where: short stacking energy: -199.000
Base-Backbone interact. energy: -0.367
local terms energy: -192.309368
where:
bonds (distance) C4'-P energy: -31.652
bonds (distance) P-C4' energy: -41.640
flat angles C4'-P-C4' energy: -40.473
flat angles P-C4'-P energy: -23.197
tors. eta vs tors. theta energy: -55.348
Dist. restrs. and SS energy: 0.258 (S_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: 162
Temperature: 1.200000
Total energy: -638.748631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.748631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.585467 (E_RNA)
where:
Base-Base interactions energy: -452.692
where: short stacking energy: -188.807
Base-Backbone interact. energy: -0.298
local terms energy: -186.595961
where:
bonds (distance) C4'-P energy: -32.134
bonds (distance) P-C4' energy: -33.044
flat angles C4'-P-C4' energy: -42.426
flat angles P-C4'-P energy: -24.544
tors. eta vs tors. theta energy: -54.448
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -616.503354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.503354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.131458 (E_RNA)
where:
Base-Base interactions energy: -454.955
where: short stacking energy: -181.565
Base-Backbone interact. energy: -0.392
local terms energy: -161.784087
where:
bonds (distance) C4'-P energy: -26.873
bonds (distance) P-C4' energy: -26.264
flat angles C4'-P-C4' energy: -37.327
flat angles P-C4'-P energy: -24.955
tors. eta vs tors. theta energy: -46.366
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -619.199827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.199827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.819697 (E_RNA)
where:
Base-Base interactions energy: -441.265
where: short stacking energy: -177.810
Base-Backbone interact. energy: -0.032
local terms energy: -178.521936
where:
bonds (distance) C4'-P energy: -32.045
bonds (distance) P-C4' energy: -32.700
flat angles C4'-P-C4' energy: -37.033
flat angles P-C4'-P energy: -27.315
tors. eta vs tors. theta energy: -49.429
Dist. restrs. and SS energy: 0.620 (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: 1
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -598.906227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.906227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.608350 (E_RNA)
where:
Base-Base interactions energy: -439.463
where: short stacking energy: -186.900
Base-Backbone interact. energy: -0.216
local terms energy: -159.929346
where:
bonds (distance) C4'-P energy: -22.088
bonds (distance) P-C4' energy: -32.057
flat angles C4'-P-C4' energy: -35.381
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -50.319
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -712.718911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.718911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.965412 (E_RNA)
where:
Base-Base interactions energy: -502.223
where: short stacking energy: -212.206
Base-Backbone interact. energy: 0.341
local terms energy: -211.083807
where:
bonds (distance) C4'-P energy: -34.747
bonds (distance) P-C4' energy: -37.732
flat angles C4'-P-C4' energy: -45.137
flat angles P-C4'-P energy: -33.691
tors. eta vs tors. theta energy: -59.777
Dist. restrs. and SS energy: 0.247 (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: 8
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -708.699276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.699276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.047661 (E_RNA)
where:
Base-Base interactions energy: -493.462
where: short stacking energy: -195.175
Base-Backbone interact. energy: -1.273
local terms energy: -214.312802
where:
bonds (distance) C4'-P energy: -39.773
bonds (distance) P-C4' energy: -42.808
flat angles C4'-P-C4' energy: -44.641
flat angles P-C4'-P energy: -30.338
tors. eta vs tors. theta energy: -56.753
Dist. restrs. and SS energy: 0.348 (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: 163
Temperature: 1.000000
Total energy: -700.653126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.653126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.285525 (E_RNA)
where:
Base-Base interactions energy: -509.444
where: short stacking energy: -199.190
Base-Backbone interact. energy: 0.634
local terms energy: -192.475661
where:
bonds (distance) C4'-P energy: -35.753
bonds (distance) P-C4' energy: -29.623
flat angles C4'-P-C4' energy: -41.549
flat angles P-C4'-P energy: -30.224
tors. eta vs tors. theta energy: -55.327
Dist. restrs. and SS energy: 0.632 (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: 10
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -686.825540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.825540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.113013 (E_RNA)
where:
Base-Base interactions energy: -475.731
where: short stacking energy: -201.992
Base-Backbone interact. energy: -0.645
local terms energy: -210.737345
where:
bonds (distance) C4'-P energy: -38.317
bonds (distance) P-C4' energy: -36.337
flat angles C4'-P-C4' energy: -44.057
flat angles P-C4'-P energy: -32.071
tors. eta vs tors. theta energy: -59.955
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -675.878713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.878713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.358960 (E_RNA)
where:
Base-Base interactions energy: -477.978
where: short stacking energy: -207.055
Base-Backbone interact. energy: -0.008
local terms energy: -198.372685
where:
bonds (distance) C4'-P energy: -35.355
bonds (distance) P-C4' energy: -31.522
flat angles C4'-P-C4' energy: -40.988
flat angles P-C4'-P energy: -34.175
tors. eta vs tors. theta energy: -56.333
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -649.093146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.093146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.543379 (E_RNA)
where:
Base-Base interactions energy: -454.081
where: short stacking energy: -189.299
Base-Backbone interact. energy: 0.171
local terms energy: -195.633147
where:
bonds (distance) C4'-P energy: -38.473
bonds (distance) P-C4' energy: -36.891
flat angles C4'-P-C4' energy: -39.948
flat angles P-C4'-P energy: -23.327
tors. eta vs tors. theta energy: -56.993
Dist. restrs. and SS energy: 0.450 (S_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: 163
Temperature: 1.200000
Total energy: -646.812516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.812516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.086812 (E_RNA)
where:
Base-Base interactions energy: -473.035
where: short stacking energy: -197.809
Base-Backbone interact. energy: 1.453
local terms energy: -175.504562
where:
bonds (distance) C4'-P energy: -28.379
bonds (distance) P-C4' energy: -33.199
flat angles C4'-P-C4' energy: -40.183
flat angles P-C4'-P energy: -15.652
tors. eta vs tors. theta energy: -58.091
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -629.945905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.945905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.209887 (E_RNA)
where:
Base-Base interactions energy: -455.276
where: short stacking energy: -192.998
Base-Backbone interact. energy: -0.491
local terms energy: -174.443388
where:
bonds (distance) C4'-P energy: -25.056
bonds (distance) P-C4' energy: -31.697
flat angles C4'-P-C4' energy: -37.446
flat angles P-C4'-P energy: -31.548
tors. eta vs tors. theta energy: -48.697
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -625.934599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.934599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.134450 (E_RNA)
where:
Base-Base interactions energy: -451.587
where: short stacking energy: -188.674
Base-Backbone interact. energy: 1.110
local terms energy: -175.657154
where:
bonds (distance) C4'-P energy: -32.857
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -40.217
flat angles P-C4'-P energy: -27.205
tors. eta vs tors. theta energy: -50.404
Dist. restrs. and SS energy: 0.200 (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: 1
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -601.145923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.145923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.970995 (E_RNA)
where:
Base-Base interactions energy: -440.181
where: short stacking energy: -176.346
Base-Backbone interact. energy: -0.163
local terms energy: -161.626832
where:
bonds (distance) C4'-P energy: -30.131
bonds (distance) P-C4' energy: -25.351
flat angles C4'-P-C4' energy: -30.843
flat angles P-C4'-P energy: -23.431
tors. eta vs tors. theta energy: -51.871
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: 1, replica: 8
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -736.118274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.118274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.347138 (E_RNA)
where:
Base-Base interactions energy: -530.981
where: short stacking energy: -211.362
Base-Backbone interact. energy: -1.841
local terms energy: -203.524443
where:
bonds (distance) C4'-P energy: -34.317
bonds (distance) P-C4' energy: -38.790
flat angles C4'-P-C4' energy: -40.656
flat angles P-C4'-P energy: -29.643
tors. eta vs tors. theta energy: -60.118
Dist. restrs. and SS energy: 0.229 (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: 3
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -705.665831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.665831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.881468 (E_RNA)
where:
Base-Base interactions energy: -493.263
where: short stacking energy: -210.008
Base-Backbone interact. energy: -0.170
local terms energy: -212.448526
where:
bonds (distance) C4'-P energy: -44.042
bonds (distance) P-C4' energy: -38.516
flat angles C4'-P-C4' energy: -43.717
flat angles P-C4'-P energy: -26.988
tors. eta vs tors. theta energy: -59.185
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -701.528972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.528972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.847388 (E_RNA)
where:
Base-Base interactions energy: -495.401
where: short stacking energy: -212.008
Base-Backbone interact. energy: -0.090
local terms energy: -206.356323
where:
bonds (distance) C4'-P energy: -37.050
bonds (distance) P-C4' energy: -36.609
flat angles C4'-P-C4' energy: -43.818
flat angles P-C4'-P energy: -29.878
tors. eta vs tors. theta energy: -59.001
Dist. restrs. and SS energy: 0.318 (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: 6
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -680.879891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.879891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.450061 (E_RNA)
where:
Base-Base interactions energy: -502.509
where: short stacking energy: -201.879
Base-Backbone interact. energy: -0.738
local terms energy: -178.202749
where:
bonds (distance) C4'-P energy: -28.809
bonds (distance) P-C4' energy: -33.929
flat angles C4'-P-C4' energy: -44.273
flat angles P-C4'-P energy: -17.029
tors. eta vs tors. theta energy: -54.163
Dist. restrs. and SS energy: 0.570 (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: 7
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -663.739221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.739221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.533917 (E_RNA)
where:
Base-Base interactions energy: -467.778
where: short stacking energy: -194.233
Base-Backbone interact. energy: -0.032
local terms energy: -196.723420
where:
bonds (distance) C4'-P energy: -36.161
bonds (distance) P-C4' energy: -31.491
flat angles C4'-P-C4' energy: -38.418
flat angles P-C4'-P energy: -34.552
tors. eta vs tors. theta energy: -56.102
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -650.510047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.510047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.835333 (E_RNA)
where:
Base-Base interactions energy: -464.217
where: short stacking energy: -194.477
Base-Backbone interact. energy: 1.189
local terms energy: -187.807048
where:
bonds (distance) C4'-P energy: -33.657
bonds (distance) P-C4' energy: -36.996
flat angles C4'-P-C4' energy: -39.898
flat angles P-C4'-P energy: -20.736
tors. eta vs tors. theta energy: -56.520
Dist. restrs. and SS energy: 0.325 (S_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: 164
Temperature: 1.200000
Total energy: -656.326662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.326662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.665725 (E_RNA)
where:
Base-Base interactions energy: -473.025
where: short stacking energy: -195.994
Base-Backbone interact. energy: -0.878
local terms energy: -182.762724
where:
bonds (distance) C4'-P energy: -30.778
bonds (distance) P-C4' energy: -26.817
flat angles C4'-P-C4' energy: -41.207
flat angles P-C4'-P energy: -30.883
tors. eta vs tors. theta energy: -53.078
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -648.094050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.094050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.893845 (E_RNA)
where:
Base-Base interactions energy: -461.822
where: short stacking energy: -193.958
Base-Backbone interact. energy: -1.227
local terms energy: -185.845376
where:
bonds (distance) C4'-P energy: -34.615
bonds (distance) P-C4' energy: -30.767
flat angles C4'-P-C4' energy: -39.275
flat angles P-C4'-P energy: -25.135
tors. eta vs tors. theta energy: -56.054
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: 9, replica: 1
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -606.763576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.763576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.483024 (E_RNA)
where:
Base-Base interactions energy: -438.328
where: short stacking energy: -173.285
Base-Backbone interact. energy: -1.206
local terms energy: -167.948172
where:
bonds (distance) C4'-P energy: -32.008
bonds (distance) P-C4' energy: -36.223
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -44.087
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -592.795088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.795088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.990870 (E_RNA)
where:
Base-Base interactions energy: -424.685
where: short stacking energy: -170.831
Base-Backbone interact. energy: -0.972
local terms energy: -167.333733
where:
bonds (distance) C4'-P energy: -32.992
bonds (distance) P-C4' energy: -25.628
flat angles C4'-P-C4' energy: -35.733
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -47.264
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -723.975556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.975556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.068712 (E_RNA)
where:
Base-Base interactions energy: -519.688
where: short stacking energy: -205.466
Base-Backbone interact. energy: -1.084
local terms energy: -203.296520
where:
bonds (distance) C4'-P energy: -30.203
bonds (distance) P-C4' energy: -40.526
flat angles C4'-P-C4' energy: -45.742
flat angles P-C4'-P energy: -31.897
tors. eta vs tors. theta energy: -54.929
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -709.037863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.037863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.125788 (E_RNA)
where:
Base-Base interactions energy: -497.218
where: short stacking energy: -216.584
Base-Backbone interact. energy: -0.314
local terms energy: -212.593763
where:
bonds (distance) C4'-P energy: -35.626
bonds (distance) P-C4' energy: -35.580
flat angles C4'-P-C4' energy: -45.003
flat angles P-C4'-P energy: -32.549
tors. eta vs tors. theta energy: -63.835
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -704.319397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.319397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.922829 (E_RNA)
where:
Base-Base interactions energy: -504.615
where: short stacking energy: -216.694
Base-Backbone interact. energy: -0.445
local terms energy: -199.862375
where:
bonds (distance) C4'-P energy: -33.328
bonds (distance) P-C4' energy: -37.946
flat angles C4'-P-C4' energy: -43.363
flat angles P-C4'-P energy: -25.007
tors. eta vs tors. theta energy: -60.219
Dist. restrs. and SS energy: 0.603 (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: 165
Temperature: 1.050000
Total energy: -674.756164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.756164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.787903 (E_RNA)
where:
Base-Base interactions energy: -494.174
where: short stacking energy: -206.314
Base-Backbone interact. energy: -0.280
local terms energy: -180.334426
where:
bonds (distance) C4'-P energy: -31.585
bonds (distance) P-C4' energy: -33.870
flat angles C4'-P-C4' energy: -35.566
flat angles P-C4'-P energy: -26.290
tors. eta vs tors. theta energy: -53.023
Dist. restrs. and SS energy: 0.032 (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: 6
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -668.405374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.405374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.721851 (E_RNA)
where:
Base-Base interactions energy: -494.682
where: short stacking energy: -186.570
Base-Backbone interact. energy: -1.054
local terms energy: -172.986294
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -32.098
flat angles C4'-P-C4' energy: -37.626
flat angles P-C4'-P energy: -25.782
tors. eta vs tors. theta energy: -51.200
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -671.899609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.899609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.184373 (E_RNA)
where:
Base-Base interactions energy: -480.519
where: short stacking energy: -205.484
Base-Backbone interact. energy: 1.890
local terms energy: -193.555243
where:
bonds (distance) C4'-P energy: -31.070
bonds (distance) P-C4' energy: -35.099
flat angles C4'-P-C4' energy: -40.917
flat angles P-C4'-P energy: -30.258
tors. eta vs tors. theta energy: -56.211
Dist. restrs. and SS energy: 0.285 (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: 9
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -640.481053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.481053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.355048 (E_RNA)
where:
Base-Base interactions energy: -461.785
where: short stacking energy: -191.665
Base-Backbone interact. energy: -0.861
local terms energy: -178.709221
where:
bonds (distance) C4'-P energy: -39.637
bonds (distance) P-C4' energy: -27.118
flat angles C4'-P-C4' energy: -34.775
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -54.213
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -634.367289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.367289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.622430 (E_RNA)
where:
Base-Base interactions energy: -460.517
where: short stacking energy: -187.177
Base-Backbone interact. energy: -0.791
local terms energy: -173.314484
where:
bonds (distance) C4'-P energy: -21.012
bonds (distance) P-C4' energy: -32.741
flat angles C4'-P-C4' energy: -35.211
flat angles P-C4'-P energy: -30.440
tors. eta vs tors. theta energy: -53.911
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -630.436871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.436871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.949183 (E_RNA)
where:
Base-Base interactions energy: -450.678
where: short stacking energy: -191.624
Base-Backbone interact. energy: -0.217
local terms energy: -180.054139
where:
bonds (distance) C4'-P energy: -31.627
bonds (distance) P-C4' energy: -32.098
flat angles C4'-P-C4' energy: -40.715
flat angles P-C4'-P energy: -23.159
tors. eta vs tors. theta energy: -52.455
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -608.224585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.224585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.270178 (E_RNA)
where:
Base-Base interactions energy: -430.137
where: short stacking energy: -176.615
Base-Backbone interact. energy: -0.737
local terms energy: -178.396036
where:
bonds (distance) C4'-P energy: -39.070
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -35.632
flat angles P-C4'-P energy: -26.864
tors. eta vs tors. theta energy: -47.094
Dist. restrs. and SS energy: 1.046 (S_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: 166
Temperature: 0.900000
Total energy: -727.441548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.441548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.691153 (E_RNA)
where:
Base-Base interactions energy: -511.117
where: short stacking energy: -218.202
Base-Backbone interact. energy: -1.317
local terms energy: -215.256974
where:
bonds (distance) C4'-P energy: -32.917
bonds (distance) P-C4' energy: -42.365
flat angles C4'-P-C4' energy: -46.279
flat angles P-C4'-P energy: -29.610
tors. eta vs tors. theta energy: -64.087
Dist. restrs. and SS energy: 0.250 (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: 8
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -705.503205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.503205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.112585 (E_RNA)
where:
Base-Base interactions energy: -511.333
where: short stacking energy: -205.611
Base-Backbone interact. energy: -1.171
local terms energy: -193.607946
where:
bonds (distance) C4'-P energy: -34.033
bonds (distance) P-C4' energy: -34.951
flat angles C4'-P-C4' energy: -39.734
flat angles P-C4'-P energy: -28.411
tors. eta vs tors. theta energy: -56.479
Dist. restrs. and SS energy: 0.609 (S_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: 166
Temperature: 1.000000
Total energy: -691.763487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.763487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.058136 (E_RNA)
where:
Base-Base interactions energy: -492.119
where: short stacking energy: -208.663
Base-Backbone interact. energy: 0.147
local terms energy: -200.085526
where:
bonds (distance) C4'-P energy: -33.143
bonds (distance) P-C4' energy: -36.334
flat angles C4'-P-C4' energy: -44.024
flat angles P-C4'-P energy: -27.263
tors. eta vs tors. theta energy: -59.321
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -680.263459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.263459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.865553 (E_RNA)
where:
Base-Base interactions energy: -488.484
where: short stacking energy: -196.610
Base-Backbone interact. energy: -1.019
local terms energy: -191.362963
where:
bonds (distance) C4'-P energy: -33.246
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -40.436
flat angles P-C4'-P energy: -34.324
tors. eta vs tors. theta energy: -53.141
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -670.923146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.923146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.685585 (E_RNA)
where:
Base-Base interactions energy: -483.813
where: short stacking energy: -190.323
Base-Backbone interact. energy: -1.302
local terms energy: -186.571019
where:
bonds (distance) C4'-P energy: -37.822
bonds (distance) P-C4' energy: -32.535
flat angles C4'-P-C4' energy: -41.330
flat angles P-C4'-P energy: -30.360
tors. eta vs tors. theta energy: -44.523
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -658.954688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.954688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.559504 (E_RNA)
where:
Base-Base interactions energy: -470.013
where: short stacking energy: -201.298
Base-Backbone interact. energy: 0.304
local terms energy: -189.850641
where:
bonds (distance) C4'-P energy: -28.793
bonds (distance) P-C4' energy: -36.827
flat angles C4'-P-C4' energy: -35.468
flat angles P-C4'-P energy: -29.206
tors. eta vs tors. theta energy: -59.556
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -647.634257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.634257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.223424 (E_RNA)
where:
Base-Base interactions energy: -465.050
where: short stacking energy: -195.183
Base-Backbone interact. energy: -0.769
local terms energy: -182.404253
where:
bonds (distance) C4'-P energy: -32.320
bonds (distance) P-C4' energy: -30.936
flat angles C4'-P-C4' energy: -39.282
flat angles P-C4'-P energy: -23.159
tors. eta vs tors. theta energy: -56.706
Dist. restrs. and SS energy: 0.589 (S_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: 166
Temperature: 1.250000
Total energy: -648.034488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.034488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.554065 (E_RNA)
where:
Base-Base interactions energy: -470.684
where: short stacking energy: -193.280
Base-Backbone interact. energy: -0.448
local terms energy: -177.422080
where:
bonds (distance) C4'-P energy: -35.795
bonds (distance) P-C4' energy: -23.472
flat angles C4'-P-C4' energy: -37.723
flat angles P-C4'-P energy: -29.923
tors. eta vs tors. theta energy: -50.509
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -623.793246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.793246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.258589 (E_RNA)
where:
Base-Base interactions energy: -442.454
where: short stacking energy: -182.403
Base-Backbone interact. energy: -0.911
local terms energy: -180.893474
where:
bonds (distance) C4'-P energy: -32.067
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -38.806
flat angles P-C4'-P energy: -27.042
tors. eta vs tors. theta energy: -51.849
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -596.223476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.223476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.722370 (E_RNA)
where:
Base-Base interactions energy: -427.386
where: short stacking energy: -177.084
Base-Backbone interact. energy: 0.123
local terms energy: -169.459378
where:
bonds (distance) C4'-P energy: -29.725
bonds (distance) P-C4' energy: -34.123
flat angles C4'-P-C4' energy: -41.406
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -40.663
Dist. restrs. and SS energy: 0.499 (S_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: 167
Temperature: 0.900000
Total energy: -725.776583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.776583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.186563 (E_RNA)
where:
Base-Base interactions energy: -511.631
where: short stacking energy: -217.574
Base-Backbone interact. energy: -0.041
local terms energy: -214.514791
where:
bonds (distance) C4'-P energy: -40.538
bonds (distance) P-C4' energy: -32.275
flat angles C4'-P-C4' energy: -44.050
flat angles P-C4'-P energy: -33.536
tors. eta vs tors. theta energy: -64.116
Dist. restrs. and SS energy: 0.410 (S_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: 167
Temperature: 0.950000
Total energy: -706.590480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.590480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.040654 (E_RNA)
where:
Base-Base interactions energy: -498.464
where: short stacking energy: -218.963
Base-Backbone interact. energy: -0.082
local terms energy: -208.494760
where:
bonds (distance) C4'-P energy: -35.937
bonds (distance) P-C4' energy: -32.611
flat angles C4'-P-C4' energy: -39.455
flat angles P-C4'-P energy: -34.540
tors. eta vs tors. theta energy: -65.951
Dist. restrs. and SS energy: 0.450 (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: 167
Temperature: 1.000000
Total energy: -703.322562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.322562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.477055 (E_RNA)
where:
Base-Base interactions energy: -505.697
where: short stacking energy: -203.483
Base-Backbone interact. energy: -2.077
local terms energy: -195.702739
where:
bonds (distance) C4'-P energy: -37.639
bonds (distance) P-C4' energy: -34.663
flat angles C4'-P-C4' energy: -42.288
flat angles P-C4'-P energy: -24.524
tors. eta vs tors. theta energy: -56.589
Dist. restrs. and SS energy: 0.154 (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: 6
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -662.059768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.059768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.272484 (E_RNA)
where:
Base-Base interactions energy: -463.354
where: short stacking energy: -181.180
Base-Backbone interact. energy: -0.464
local terms energy: -198.453798
where:
bonds (distance) C4'-P energy: -42.153
bonds (distance) P-C4' energy: -40.596
flat angles C4'-P-C4' energy: -37.323
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -55.686
Dist. restrs. and SS energy: 0.213 (S_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: 167
Temperature: 1.100000
Total energy: -676.979958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.979958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.246565 (E_RNA)
where:
Base-Base interactions energy: -485.689
where: short stacking energy: -192.050
Base-Backbone interact. energy: -0.763
local terms energy: -190.794110
where:
bonds (distance) C4'-P energy: -30.214
bonds (distance) P-C4' energy: -36.277
flat angles C4'-P-C4' energy: -40.001
flat angles P-C4'-P energy: -28.737
tors. eta vs tors. theta energy: -55.564
Dist. restrs. and SS energy: 0.267 (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: 2
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -644.936973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.936973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.320049 (E_RNA)
where:
Base-Base interactions energy: -460.805
where: short stacking energy: -192.844
Base-Backbone interact. energy: -0.811
local terms energy: -184.703867
where:
bonds (distance) C4'-P energy: -30.177
bonds (distance) P-C4' energy: -35.672
flat angles C4'-P-C4' energy: -38.248
flat angles P-C4'-P energy: -25.415
tors. eta vs tors. theta energy: -55.192
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -660.288492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.288492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.678986 (E_RNA)
where:
Base-Base interactions energy: -460.392
where: short stacking energy: -197.919
Base-Backbone interact. energy: -0.388
local terms energy: -199.898623
where:
bonds (distance) C4'-P energy: -34.068
bonds (distance) P-C4' energy: -33.914
flat angles C4'-P-C4' energy: -45.120
flat angles P-C4'-P energy: -28.248
tors. eta vs tors. theta energy: -58.550
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -624.213679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.213679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.600666 (E_RNA)
where:
Base-Base interactions energy: -459.384
where: short stacking energy: -179.204
Base-Backbone interact. energy: 0.372
local terms energy: -165.589359
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -28.700
flat angles C4'-P-C4' energy: -36.745
flat angles P-C4'-P energy: -23.093
tors. eta vs tors. theta energy: -48.816
Dist. restrs. and SS energy: 0.387 (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: 9
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -622.818456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.818456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.521409 (E_RNA)
where:
Base-Base interactions energy: -454.302
where: short stacking energy: -173.070
Base-Backbone interact. energy: -0.531
local terms energy: -168.688239
where:
bonds (distance) C4'-P energy: -18.960
bonds (distance) P-C4' energy: -38.046
flat angles C4'-P-C4' energy: -35.411
flat angles P-C4'-P energy: -25.339
tors. eta vs tors. theta energy: -50.933
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -591.394325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.394325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.392676 (E_RNA)
where:
Base-Base interactions energy: -420.084
where: short stacking energy: -163.960
Base-Backbone interact. energy: -0.710
local terms energy: -171.598693
where:
bonds (distance) C4'-P energy: -33.889
bonds (distance) P-C4' energy: -30.643
flat angles C4'-P-C4' energy: -40.844
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -42.294
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -712.771434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.771434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.903027 (E_RNA)
where:
Base-Base interactions energy: -506.459
where: short stacking energy: -217.473
Base-Backbone interact. energy: -0.366
local terms energy: -206.077605
where:
bonds (distance) C4'-P energy: -34.015
bonds (distance) P-C4' energy: -39.005
flat angles C4'-P-C4' energy: -41.148
flat angles P-C4'-P energy: -35.369
tors. eta vs tors. theta energy: -56.540
Dist. restrs. and SS energy: 0.132 (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: 168
Temperature: 0.950000
Total energy: -695.083035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.083035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.657359 (E_RNA)
where:
Base-Base interactions energy: -498.535
where: short stacking energy: -199.070
Base-Backbone interact. energy: -0.738
local terms energy: -196.384721
where:
bonds (distance) C4'-P energy: -32.561
bonds (distance) P-C4' energy: -35.444
flat angles C4'-P-C4' energy: -41.901
flat angles P-C4'-P energy: -28.608
tors. eta vs tors. theta energy: -57.870
Dist. restrs. and SS energy: 0.574 (S_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: 168
Temperature: 1.000000
Total energy: -694.601048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.601048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.292878 (E_RNA)
where:
Base-Base interactions energy: -501.696
where: short stacking energy: -202.615
Base-Backbone interact. energy: -0.364
local terms energy: -193.233714
where:
bonds (distance) C4'-P energy: -40.535
bonds (distance) P-C4' energy: -33.764
flat angles C4'-P-C4' energy: -41.115
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -53.931
Dist. restrs. and SS energy: 0.692 (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: 6
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -687.451477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.451477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.713460 (E_RNA)
where:
Base-Base interactions energy: -487.474
where: short stacking energy: -200.639
Base-Backbone interact. energy: -0.839
local terms energy: -199.399987
where:
bonds (distance) C4'-P energy: -33.832
bonds (distance) P-C4' energy: -42.874
flat angles C4'-P-C4' energy: -41.900
flat angles P-C4'-P energy: -28.826
tors. eta vs tors. theta energy: -51.969
Dist. restrs. and SS energy: 0.262 (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: 2
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -663.407400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.407400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.819306 (E_RNA)
where:
Base-Base interactions energy: -474.479
where: short stacking energy: -192.886
Base-Backbone interact. energy: 0.247
local terms energy: -189.587338
where:
bonds (distance) C4'-P energy: -32.795
bonds (distance) P-C4' energy: -33.439
flat angles C4'-P-C4' energy: -39.029
flat angles P-C4'-P energy: -29.754
tors. eta vs tors. theta energy: -54.571
Dist. restrs. and SS energy: 0.412 (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: 3
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -659.043881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.043881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.705995 (E_RNA)
where:
Base-Base interactions energy: -464.023
where: short stacking energy: -194.750
Base-Backbone interact. energy: -0.009
local terms energy: -195.674128
where:
bonds (distance) C4'-P energy: -28.335
bonds (distance) P-C4' energy: -41.419
flat angles C4'-P-C4' energy: -39.629
flat angles P-C4'-P energy: -29.850
tors. eta vs tors. theta energy: -56.441
Dist. restrs. and SS energy: 0.662 (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: 1
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -650.178849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.178849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.684745 (E_RNA)
where:
Base-Base interactions energy: -462.061
where: short stacking energy: -201.729
Base-Backbone interact. energy: -0.211
local terms energy: -188.412547
where:
bonds (distance) C4'-P energy: -31.193
bonds (distance) P-C4' energy: -34.287
flat angles C4'-P-C4' energy: -39.859
flat angles P-C4'-P energy: -26.633
tors. eta vs tors. theta energy: -56.441
Dist. restrs. and SS energy: 0.506 (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: 4
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -624.116513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.116513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.480302 (E_RNA)
where:
Base-Base interactions energy: -465.977
where: short stacking energy: -194.512
Base-Backbone interact. energy: -0.105
local terms energy: -158.398489
where:
bonds (distance) C4'-P energy: -28.516
bonds (distance) P-C4' energy: -22.557
flat angles C4'-P-C4' energy: -39.228
flat angles P-C4'-P energy: -15.886
tors. eta vs tors. theta energy: -52.211
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -611.159115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.159115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.716817 (E_RNA)
where:
Base-Base interactions energy: -446.928
where: short stacking energy: -186.252
Base-Backbone interact. energy: -1.024
local terms energy: -163.764789
where:
bonds (distance) C4'-P energy: -24.042
bonds (distance) P-C4' energy: -22.317
flat angles C4'-P-C4' energy: -40.266
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -53.585
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -593.099805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.099805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.422286 (E_RNA)
where:
Base-Base interactions energy: -427.561
where: short stacking energy: -171.180
Base-Backbone interact. energy: -0.871
local terms energy: -164.990180
where:
bonds (distance) C4'-P energy: -22.577
bonds (distance) P-C4' energy: -29.420
flat angles C4'-P-C4' energy: -40.667
flat angles P-C4'-P energy: -25.355
tors. eta vs tors. theta energy: -46.972
Dist. restrs. and SS energy: 0.322 (S_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: 169
Temperature: 0.900000
Total energy: -721.152037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.152037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.694478 (E_RNA)
where:
Base-Base interactions energy: -518.734
where: short stacking energy: -211.689
Base-Backbone interact. energy: -0.942
local terms energy: -202.019100
where:
bonds (distance) C4'-P energy: -40.477
bonds (distance) P-C4' energy: -35.446
flat angles C4'-P-C4' energy: -39.024
flat angles P-C4'-P energy: -24.233
tors. eta vs tors. theta energy: -62.839
Dist. restrs. and SS energy: 0.542 (S_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: 169
Temperature: 0.950000
Total energy: -696.413676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.413676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.867257 (E_RNA)
where:
Base-Base interactions energy: -491.739
where: short stacking energy: -203.229
Base-Backbone interact. energy: -0.350
local terms energy: -204.778530
where:
bonds (distance) C4'-P energy: -40.113
bonds (distance) P-C4' energy: -36.440
flat angles C4'-P-C4' energy: -39.091
flat angles P-C4'-P energy: -32.366
tors. eta vs tors. theta energy: -56.768
Dist. restrs. and SS energy: 0.454 (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: 8
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -692.052804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.052804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.710700 (E_RNA)
where:
Base-Base interactions energy: -495.624
where: short stacking energy: -197.911
Base-Backbone interact. energy: 0.315
local terms energy: -197.402490
where:
bonds (distance) C4'-P energy: -39.173
bonds (distance) P-C4' energy: -31.628
flat angles C4'-P-C4' energy: -43.342
flat angles P-C4'-P energy: -31.789
tors. eta vs tors. theta energy: -51.471
Dist. restrs. and SS energy: 0.658 (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: 6
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -681.616419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.616419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.664920 (E_RNA)
where:
Base-Base interactions energy: -494.053
where: short stacking energy: -210.796
Base-Backbone interact. energy: -0.310
local terms energy: -187.301766
where:
bonds (distance) C4'-P energy: -29.466
bonds (distance) P-C4' energy: -31.432
flat angles C4'-P-C4' energy: -43.620
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -58.545
Dist. restrs. and SS energy: 0.049 (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: 169
Temperature: 1.100000
Total energy: -689.684856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.684856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.261399 (E_RNA)
where:
Base-Base interactions energy: -478.060
where: short stacking energy: -201.004
Base-Backbone interact. energy: -0.247
local terms energy: -211.954134
where:
bonds (distance) C4'-P energy: -38.461
bonds (distance) P-C4' energy: -40.330
flat angles C4'-P-C4' energy: -40.590
flat angles P-C4'-P energy: -32.473
tors. eta vs tors. theta energy: -60.102
Dist. restrs. and SS energy: 0.577 (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: 1
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -652.757397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.757397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.976833 (E_RNA)
where:
Base-Base interactions energy: -478.608
where: short stacking energy: -192.469
Base-Backbone interact. energy: -0.964
local terms energy: -173.405699
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -34.184
flat angles C4'-P-C4' energy: -35.282
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -53.960
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -638.105646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.105646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.390989 (E_RNA)
where:
Base-Base interactions energy: -438.314
where: short stacking energy: -182.733
Base-Backbone interact. energy: 1.474
local terms energy: -201.550654
where:
bonds (distance) C4'-P energy: -35.293
bonds (distance) P-C4' energy: -43.163
flat angles C4'-P-C4' energy: -42.030
flat angles P-C4'-P energy: -27.708
tors. eta vs tors. theta energy: -53.356
Dist. restrs. and SS energy: 0.285 (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: 5
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -642.166384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.166384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.824300 (E_RNA)
where:
Base-Base interactions energy: -452.223
where: short stacking energy: -184.246
Base-Backbone interact. energy: -1.090
local terms energy: -189.510951
where:
bonds (distance) C4'-P energy: -33.465
bonds (distance) P-C4' energy: -34.371
flat angles C4'-P-C4' energy: -37.054
flat angles P-C4'-P energy: -30.372
tors. eta vs tors. theta energy: -54.250
Dist. restrs. and SS energy: 0.658 (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: 4
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -614.212246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.212246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.620074 (E_RNA)
where:
Base-Base interactions energy: -447.414
where: short stacking energy: -176.634
Base-Backbone interact. energy: 2.833
local terms energy: -170.039441
where:
bonds (distance) C4'-P energy: -22.120
bonds (distance) P-C4' energy: -31.902
flat angles C4'-P-C4' energy: -38.827
flat angles P-C4'-P energy: -29.198
tors. eta vs tors. theta energy: -47.992
Dist. restrs. and SS energy: 0.408 (S_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: 169
Temperature: 1.350000
Total energy: -596.466006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.466006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.084358 (E_RNA)
where:
Base-Base interactions energy: -433.762
where: short stacking energy: -171.167
Base-Backbone interact. energy: -0.895
local terms energy: -162.427510
where:
bonds (distance) C4'-P energy: -33.024
bonds (distance) P-C4' energy: -23.747
flat angles C4'-P-C4' energy: -43.912
flat angles P-C4'-P energy: -15.957
tors. eta vs tors. theta energy: -45.788
Dist. restrs. and SS energy: 0.618 (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: 170
Temperature: 0.900000
Total energy: -709.744524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.744524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.842794 (E_RNA)
where:
Base-Base interactions energy: -503.789
where: short stacking energy: -202.799
Base-Backbone interact. energy: -0.061
local terms energy: -205.992729
where:
bonds (distance) C4'-P energy: -41.749
bonds (distance) P-C4' energy: -36.084
flat angles C4'-P-C4' energy: -42.117
flat angles P-C4'-P energy: -27.053
tors. eta vs tors. theta energy: -58.990
Dist. restrs. and SS energy: 0.098 (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: 10
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -700.148676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.148676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.693517 (E_RNA)
where:
Base-Base interactions energy: -502.025
where: short stacking energy: -207.652
Base-Backbone interact. energy: -0.205
local terms energy: -198.463648
where:
bonds (distance) C4'-P energy: -33.254
bonds (distance) P-C4' energy: -36.897
flat angles C4'-P-C4' energy: -40.460
flat angles P-C4'-P energy: -34.701
tors. eta vs tors. theta energy: -53.151
Dist. restrs. and SS energy: 0.545 (S_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: 170
Temperature: 1.000000
Total energy: -679.291886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.291886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.442846 (E_RNA)
where:
Base-Base interactions energy: -472.977
where: short stacking energy: -197.812
Base-Backbone interact. energy: 0.148
local terms energy: -206.614050
where:
bonds (distance) C4'-P energy: -38.203
bonds (distance) P-C4' energy: -36.249
flat angles C4'-P-C4' energy: -40.657
flat angles P-C4'-P energy: -36.457
tors. eta vs tors. theta energy: -55.048
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -687.069361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.069361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.311937 (E_RNA)
where:
Base-Base interactions energy: -490.581
where: short stacking energy: -205.034
Base-Backbone interact. energy: -0.193
local terms energy: -196.538174
where:
bonds (distance) C4'-P energy: -35.486
bonds (distance) P-C4' energy: -42.078
flat angles C4'-P-C4' energy: -39.017
flat angles P-C4'-P energy: -23.036
tors. eta vs tors. theta energy: -56.922
Dist. restrs. and SS energy: 0.243 (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: 1
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -666.732025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.732025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.185422 (E_RNA)
where:
Base-Base interactions energy: -476.068
where: short stacking energy: -198.436
Base-Backbone interact. energy: -0.516
local terms energy: -190.601394
where:
bonds (distance) C4'-P energy: -31.776
bonds (distance) P-C4' energy: -37.703
flat angles C4'-P-C4' energy: -35.872
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -62.006
Dist. restrs. and SS energy: 0.453 (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: 2
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -655.268694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.268694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.831053 (E_RNA)
where:
Base-Base interactions energy: -459.978
where: short stacking energy: -188.957
Base-Backbone interact. energy: -0.005
local terms energy: -195.848096
where:
bonds (distance) C4'-P energy: -34.240
bonds (distance) P-C4' energy: -37.420
flat angles C4'-P-C4' energy: -39.777
flat angles P-C4'-P energy: -31.298
tors. eta vs tors. theta energy: -53.114
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -645.854583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.854583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.245910 (E_RNA)
where:
Base-Base interactions energy: -463.571
where: short stacking energy: -185.631
Base-Backbone interact. energy: -1.860
local terms energy: -180.814498
where:
bonds (distance) C4'-P energy: -33.440
bonds (distance) P-C4' energy: -31.597
flat angles C4'-P-C4' energy: -34.237
flat angles P-C4'-P energy: -26.746
tors. eta vs tors. theta energy: -54.794
Dist. restrs. and SS energy: 0.391 (S_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: 170
Temperature: 1.250000
Total energy: -613.578522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.578522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.304418 (E_RNA)
where:
Base-Base interactions energy: -442.832
where: short stacking energy: -175.815
Base-Backbone interact. energy: -0.211
local terms energy: -171.261565
where:
bonds (distance) C4'-P energy: -31.753
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -41.051
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -43.932
Dist. restrs. and SS energy: 0.726 (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: 9
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -625.162262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.162262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.923319 (E_RNA)
where:
Base-Base interactions energy: -441.673
where: short stacking energy: -174.701
Base-Backbone interact. energy: -0.583
local terms energy: -183.667601
where:
bonds (distance) C4'-P energy: -39.515
bonds (distance) P-C4' energy: -30.910
flat angles C4'-P-C4' energy: -34.965
flat angles P-C4'-P energy: -28.832
tors. eta vs tors. theta energy: -49.446
Dist. restrs. and SS energy: 0.761 (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: 4
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -585.731071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.731071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.693156 (E_RNA)
where:
Base-Base interactions energy: -408.432
where: short stacking energy: -161.835
Base-Backbone interact. energy: -1.127
local terms energy: -177.133682
where:
bonds (distance) C4'-P energy: -40.438
bonds (distance) P-C4' energy: -18.117
flat angles C4'-P-C4' energy: -42.238
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -50.903
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -705.454618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.454618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.901913 (E_RNA)
where:
Base-Base interactions energy: -507.932
where: short stacking energy: -210.056
Base-Backbone interact. energy: -0.500
local terms energy: -197.470067
where:
bonds (distance) C4'-P energy: -41.090
bonds (distance) P-C4' energy: -36.630
flat angles C4'-P-C4' energy: -42.964
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -55.464
Dist. restrs. and SS energy: 0.447 (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: 10
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -703.491225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.491225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.953639 (E_RNA)
where:
Base-Base interactions energy: -494.762
where: short stacking energy: -214.578
Base-Backbone interact. energy: -0.017
local terms energy: -209.174458
where:
bonds (distance) C4'-P energy: -41.450
bonds (distance) P-C4' energy: -32.750
flat angles C4'-P-C4' energy: -39.828
flat angles P-C4'-P energy: -32.531
tors. eta vs tors. theta energy: -62.614
Dist. restrs. and SS energy: 0.462 (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: 6
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -696.463917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.463917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.663243 (E_RNA)
where:
Base-Base interactions energy: -496.876
where: short stacking energy: -214.130
Base-Backbone interact. energy: -0.460
local terms energy: -199.327370
where:
bonds (distance) C4'-P energy: -29.157
bonds (distance) P-C4' energy: -34.364
flat angles C4'-P-C4' energy: -45.884
flat angles P-C4'-P energy: -31.826
tors. eta vs tors. theta energy: -58.097
Dist. restrs. and SS energy: 0.199 (S_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: 171
Temperature: 1.050000
Total energy: -688.508978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.508978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.828526 (E_RNA)
where:
Base-Base interactions energy: -495.826
where: short stacking energy: -215.352
Base-Backbone interact. energy: -0.064
local terms energy: -192.938182
where:
bonds (distance) C4'-P energy: -30.429
bonds (distance) P-C4' energy: -38.496
flat angles C4'-P-C4' energy: -35.384
flat angles P-C4'-P energy: -28.598
tors. eta vs tors. theta energy: -60.032
Dist. restrs. and SS energy: 0.320 (S_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: 171
Temperature: 1.100000
Total energy: -672.733427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.733427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.338093 (E_RNA)
where:
Base-Base interactions energy: -495.092
where: short stacking energy: -186.572
Base-Backbone interact. energy: -0.855
local terms energy: -179.391048
where:
bonds (distance) C4'-P energy: -36.402
bonds (distance) P-C4' energy: -34.487
flat angles C4'-P-C4' energy: -37.040
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -49.977
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: 6, replica: 2
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -649.304063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.304063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.706091 (E_RNA)
where:
Base-Base interactions energy: -465.052
where: short stacking energy: -190.259
Base-Backbone interact. energy: -1.102
local terms energy: -183.552712
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -38.641
flat angles P-C4'-P energy: -29.464
tors. eta vs tors. theta energy: -54.485
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -639.374289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.374289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.690577 (E_RNA)
where:
Base-Base interactions energy: -456.424
where: short stacking energy: -186.511
Base-Backbone interact. energy: 2.831
local terms energy: -186.097148
where:
bonds (distance) C4'-P energy: -27.417
bonds (distance) P-C4' energy: -41.250
flat angles C4'-P-C4' energy: -42.467
flat angles P-C4'-P energy: -20.988
tors. eta vs tors. theta energy: -53.975
Dist. restrs. and SS energy: 0.316 (S_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: 171
Temperature: 1.250000
Total energy: -634.563179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.563179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.409155 (E_RNA)
where:
Base-Base interactions energy: -457.843
where: short stacking energy: -187.759
Base-Backbone interact. energy: -0.491
local terms energy: -177.075731
where:
bonds (distance) C4'-P energy: -21.910
bonds (distance) P-C4' energy: -38.752
flat angles C4'-P-C4' energy: -40.298
flat angles P-C4'-P energy: -29.276
tors. eta vs tors. theta energy: -46.840
Dist. restrs. and SS energy: 0.846 (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: 171
Temperature: 1.300000
Total energy: -613.024776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.024776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.589729 (E_RNA)
where:
Base-Base interactions energy: -444.248
where: short stacking energy: -180.990
Base-Backbone interact. energy: -1.234
local terms energy: -168.108403
where:
bonds (distance) C4'-P energy: -34.202
bonds (distance) P-C4' energy: -26.926
flat angles C4'-P-C4' energy: -36.936
flat angles P-C4'-P energy: -25.293
tors. eta vs tors. theta energy: -44.752
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -600.117154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.117154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.532568 (E_RNA)
where:
Base-Base interactions energy: -428.938
where: short stacking energy: -171.163
Base-Backbone interact. energy: -0.239
local terms energy: -171.355922
where:
bonds (distance) C4'-P energy: -31.522
bonds (distance) P-C4' energy: -30.515
flat angles C4'-P-C4' energy: -33.924
flat angles P-C4'-P energy: -26.260
tors. eta vs tors. theta energy: -49.134
Dist. restrs. and SS energy: 0.415 (S_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: 172
Temperature: 0.900000
Total energy: -713.915463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.915463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.261218 (E_RNA)
where:
Base-Base interactions energy: -496.830
where: short stacking energy: -215.878
Base-Backbone interact. energy: -0.003
local terms energy: -217.428820
where:
bonds (distance) C4'-P energy: -37.746
bonds (distance) P-C4' energy: -37.715
flat angles C4'-P-C4' energy: -45.708
flat angles P-C4'-P energy: -33.271
tors. eta vs tors. theta energy: -62.988
Dist. restrs. and SS energy: 0.346 (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: 7
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -713.880573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.880573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.144850 (E_RNA)
where:
Base-Base interactions energy: -502.229
where: short stacking energy: -209.818
Base-Backbone interact. energy: -1.043
local terms energy: -210.873251
where:
bonds (distance) C4'-P energy: -37.942
bonds (distance) P-C4' energy: -37.741
flat angles C4'-P-C4' energy: -42.024
flat angles P-C4'-P energy: -32.910
tors. eta vs tors. theta energy: -60.256
Dist. restrs. and SS energy: 0.264 (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: 6
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -688.032869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.032869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.321447 (E_RNA)
where:
Base-Base interactions energy: -501.440
where: short stacking energy: -206.528
Base-Backbone interact. energy: -0.491
local terms energy: -186.390332
where:
bonds (distance) C4'-P energy: -33.985
bonds (distance) P-C4' energy: -37.702
flat angles C4'-P-C4' energy: -39.815
flat angles P-C4'-P energy: -18.165
tors. eta vs tors. theta energy: -56.724
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -681.695274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.848213 (E_RNA)
where:
Base-Base interactions energy: -482.774
where: short stacking energy: -207.134
Base-Backbone interact. energy: -0.812
local terms energy: -198.261820
where:
bonds (distance) C4'-P energy: -32.607
bonds (distance) P-C4' energy: -37.506
flat angles C4'-P-C4' energy: -46.211
flat angles P-C4'-P energy: -25.907
tors. eta vs tors. theta energy: -56.030
Dist. restrs. and SS energy: 0.153 (S_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: 172
Temperature: 1.100000
Total energy: -686.892460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.892460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.377221 (E_RNA)
where:
Base-Base interactions energy: -492.331
where: short stacking energy: -200.243
Base-Backbone interact. energy: -1.192
local terms energy: -193.854012
where:
bonds (distance) C4'-P energy: -36.043
bonds (distance) P-C4' energy: -36.596
flat angles C4'-P-C4' energy: -39.074
flat angles P-C4'-P energy: -23.404
tors. eta vs tors. theta energy: -58.737
Dist. restrs. and SS energy: 0.485 (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: 2
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -649.130097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.130097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.791357 (E_RNA)
where:
Base-Base interactions energy: -453.160
where: short stacking energy: -189.850
Base-Backbone interact. energy: -1.609
local terms energy: -195.022569
where:
bonds (distance) C4'-P energy: -27.307
bonds (distance) P-C4' energy: -39.082
flat angles C4'-P-C4' energy: -44.506
flat angles P-C4'-P energy: -28.230
tors. eta vs tors. theta energy: -55.898
Dist. restrs. and SS energy: 0.661 (S_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: 172
Temperature: 1.200000
Total energy: -632.812728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.812728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.126549 (E_RNA)
where:
Base-Base interactions energy: -453.738
where: short stacking energy: -185.365
Base-Backbone interact. energy: -1.368
local terms energy: -178.020143
where:
bonds (distance) C4'-P energy: -29.072
bonds (distance) P-C4' energy: -34.998
flat angles C4'-P-C4' energy: -35.716
flat angles P-C4'-P energy: -27.084
tors. eta vs tors. theta energy: -51.149
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -625.909301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.909301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.491236 (E_RNA)
where:
Base-Base interactions energy: -438.915
where: short stacking energy: -176.316
Base-Backbone interact. energy: -0.243
local terms energy: -187.332676
where:
bonds (distance) C4'-P energy: -32.997
bonds (distance) P-C4' energy: -32.865
flat angles C4'-P-C4' energy: -41.207
flat angles P-C4'-P energy: -29.532
tors. eta vs tors. theta energy: -50.732
Dist. restrs. and SS energy: 0.582 (S_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: -617.079152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.079152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.433205 (E_RNA)
where:
Base-Base interactions energy: -429.939
where: short stacking energy: -177.425
Base-Backbone interact. energy: 0.807
local terms energy: -188.300953
where:
bonds (distance) C4'-P energy: -33.095
bonds (distance) P-C4' energy: -40.247
flat angles C4'-P-C4' energy: -39.067
flat angles P-C4'-P energy: -27.261
tors. eta vs tors. theta energy: -48.631
Dist. restrs. and SS energy: 0.354 (S_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: 172
Temperature: 1.350000
Total energy: -600.766554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.766554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.545188 (E_RNA)
where:
Base-Base interactions energy: -429.198
where: short stacking energy: -173.984
Base-Backbone interact. energy: -1.386
local terms energy: -170.961264
where:
bonds (distance) C4'-P energy: -33.327
bonds (distance) P-C4' energy: -29.384
flat angles C4'-P-C4' energy: -37.449
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -47.001
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: 1, replica: 10
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -713.302706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.302706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.859844 (E_RNA)
where:
Base-Base interactions energy: -519.248
where: short stacking energy: -212.515
Base-Backbone interact. energy: -0.434
local terms energy: -194.177336
where:
bonds (distance) C4'-P energy: -37.282
bonds (distance) P-C4' energy: -32.945
flat angles C4'-P-C4' energy: -36.585
flat angles P-C4'-P energy: -35.717
tors. eta vs tors. theta energy: -51.648
Dist. restrs. and SS energy: 0.557 (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: 7
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -698.903738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.903738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.973504 (E_RNA)
where:
Base-Base interactions energy: -499.973
where: short stacking energy: -210.892
Base-Backbone interact. energy: -0.485
local terms energy: -198.515317
where:
bonds (distance) C4'-P energy: -30.687
bonds (distance) P-C4' energy: -36.549
flat angles C4'-P-C4' energy: -44.095
flat angles P-C4'-P energy: -32.441
tors. eta vs tors. theta energy: -54.743
Dist. restrs. and SS energy: 0.070 (S_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: -694.610504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.610504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.862186 (E_RNA)
where:
Base-Base interactions energy: -491.317
where: short stacking energy: -207.922
Base-Backbone interact. energy: -0.588
local terms energy: -202.957572
where:
bonds (distance) C4'-P energy: -39.171
bonds (distance) P-C4' energy: -32.870
flat angles C4'-P-C4' energy: -42.104
flat angles P-C4'-P energy: -31.148
tors. eta vs tors. theta energy: -57.665
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -700.613323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.613323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.520484 (E_RNA)
where:
Base-Base interactions energy: -503.664
where: short stacking energy: -201.330
Base-Backbone interact. energy: -1.686
local terms energy: -196.170993
where:
bonds (distance) C4'-P energy: -39.469
bonds (distance) P-C4' energy: -34.695
flat angles C4'-P-C4' energy: -38.769
flat angles P-C4'-P energy: -27.892
tors. eta vs tors. theta energy: -55.345
Dist. restrs. and SS energy: 0.907 (S_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: -673.547652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.547652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.309036 (E_RNA)
where:
Base-Base interactions energy: -485.680
where: short stacking energy: -204.961
Base-Backbone interact. energy: -0.666
local terms energy: -187.962627
where:
bonds (distance) C4'-P energy: -31.753
bonds (distance) P-C4' energy: -27.457
flat angles C4'-P-C4' energy: -37.685
flat angles P-C4'-P energy: -34.382
tors. eta vs tors. theta energy: -56.686
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -651.893764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.893764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.180598 (E_RNA)
where:
Base-Base interactions energy: -467.438
where: short stacking energy: -190.875
Base-Backbone interact. energy: -0.051
local terms energy: -184.691398
where:
bonds (distance) C4'-P energy: -33.542
bonds (distance) P-C4' energy: -32.495
flat angles C4'-P-C4' energy: -38.611
flat angles P-C4'-P energy: -29.315
tors. eta vs tors. theta energy: -50.728
Dist. restrs. and SS energy: 0.287 (S_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: 173
Temperature: 1.200000
Total energy: -624.035393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.035393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.346443 (E_RNA)
where:
Base-Base interactions energy: -442.479
where: short stacking energy: -189.127
Base-Backbone interact. energy: -0.046
local terms energy: -181.821691
where:
bonds (distance) C4'-P energy: -33.419
bonds (distance) P-C4' energy: -32.612
flat angles C4'-P-C4' energy: -37.878
flat angles P-C4'-P energy: -23.796
tors. eta vs tors. theta energy: -54.116
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -637.153789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.153789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.563069 (E_RNA)
where:
Base-Base interactions energy: -445.494
where: short stacking energy: -184.582
Base-Backbone interact. energy: -0.219
local terms energy: -191.850105
where:
bonds (distance) C4'-P energy: -34.204
bonds (distance) P-C4' energy: -33.047
flat angles C4'-P-C4' energy: -41.092
flat angles P-C4'-P energy: -30.308
tors. eta vs tors. theta energy: -53.199
Dist. restrs. and SS energy: 0.409 (S_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: 173
Temperature: 1.300000
Total energy: -619.675467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.675467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.197657 (E_RNA)
where:
Base-Base interactions energy: -458.949
where: short stacking energy: -176.469
Base-Backbone interact. energy: -0.877
local terms energy: -160.371634
where:
bonds (distance) C4'-P energy: -23.034
bonds (distance) P-C4' energy: -24.461
flat angles C4'-P-C4' energy: -37.245
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -50.761
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -603.689104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.689104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.212924 (E_RNA)
where:
Base-Base interactions energy: -420.267
where: short stacking energy: -159.529
Base-Backbone interact. energy: -0.528
local terms energy: -183.418000
where:
bonds (distance) C4'-P energy: -32.823
bonds (distance) P-C4' energy: -36.998
flat angles C4'-P-C4' energy: -37.551
flat angles P-C4'-P energy: -32.387
tors. eta vs tors. theta energy: -43.660
Dist. restrs. and SS energy: 0.524 (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: 7
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -709.401275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.401275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.539654 (E_RNA)
where:
Base-Base interactions energy: -505.688
where: short stacking energy: -217.271
Base-Backbone interact. energy: -1.143
local terms energy: -202.708923
where:
bonds (distance) C4'-P energy: -32.869
bonds (distance) P-C4' energy: -35.730
flat angles C4'-P-C4' energy: -43.582
flat angles P-C4'-P energy: -33.756
tors. eta vs tors. theta energy: -56.771
Dist. restrs. and SS energy: 0.138 (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: 10
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -710.633404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.633404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.877444 (E_RNA)
where:
Base-Base interactions energy: -503.629
where: short stacking energy: -212.137
Base-Backbone interact. energy: -0.679
local terms energy: -206.569225
where:
bonds (distance) C4'-P energy: -37.147
bonds (distance) P-C4' energy: -41.802
flat angles C4'-P-C4' energy: -43.500
flat angles P-C4'-P energy: -27.069
tors. eta vs tors. theta energy: -57.051
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -706.434575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.434575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.314467 (E_RNA)
where:
Base-Base interactions energy: -518.826
where: short stacking energy: -204.387
Base-Backbone interact. energy: -0.589
local terms energy: -187.899529
where:
bonds (distance) C4'-P energy: -31.846
bonds (distance) P-C4' energy: -39.100
flat angles C4'-P-C4' energy: -39.863
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -53.236
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: 4, replica: 6
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -675.708798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.708798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.068878 (E_RNA)
where:
Base-Base interactions energy: -475.552
where: short stacking energy: -200.659
Base-Backbone interact. energy: 0.329
local terms energy: -200.846083
where:
bonds (distance) C4'-P energy: -37.853
bonds (distance) P-C4' energy: -39.045
flat angles C4'-P-C4' energy: -39.894
flat angles P-C4'-P energy: -28.056
tors. eta vs tors. theta energy: -55.998
Dist. restrs. and SS energy: 0.360 (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: 1
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -671.478307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.478307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.703674 (E_RNA)
where:
Base-Base interactions energy: -485.262
where: short stacking energy: -210.092
Base-Backbone interact. energy: -0.407
local terms energy: -186.034195
where:
bonds (distance) C4'-P energy: -31.952
bonds (distance) P-C4' energy: -23.469
flat angles C4'-P-C4' energy: -41.668
flat angles P-C4'-P energy: -29.274
tors. eta vs tors. theta energy: -59.671
Dist. restrs. and SS energy: 0.225 (S_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: 174
Temperature: 1.150000
Total energy: -659.884994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.884994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.390756 (E_RNA)
where:
Base-Base interactions energy: -458.012
where: short stacking energy: -191.427
Base-Backbone interact. energy: -0.095
local terms energy: -202.284392
where:
bonds (distance) C4'-P energy: -39.260
bonds (distance) P-C4' energy: -41.230
flat angles C4'-P-C4' energy: -41.796
flat angles P-C4'-P energy: -27.244
tors. eta vs tors. theta energy: -52.755
Dist. restrs. and SS energy: 0.506 (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: 4
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -654.050674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.050674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.567373 (E_RNA)
where:
Base-Base interactions energy: -466.705
where: short stacking energy: -188.655
Base-Backbone interact. energy: -0.813
local terms energy: -187.050191
where:
bonds (distance) C4'-P energy: -27.962
bonds (distance) P-C4' energy: -31.469
flat angles C4'-P-C4' energy: -43.741
flat angles P-C4'-P energy: -28.640
tors. eta vs tors. theta energy: -55.238
Dist. restrs. and SS energy: 0.517 (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: 2
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -614.108970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.108970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.297761 (E_RNA)
where:
Base-Base interactions energy: -449.618
where: short stacking energy: -184.463
Base-Backbone interact. energy: -0.019
local terms energy: -168.660711
where:
bonds (distance) C4'-P energy: -28.128
bonds (distance) P-C4' energy: -33.248
flat angles C4'-P-C4' energy: -37.842
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -50.261
Dist. restrs. and SS energy: 4.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -609.881242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.881242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.256817 (E_RNA)
where:
Base-Base interactions energy: -424.969
where: short stacking energy: -175.843
Base-Backbone interact. energy: -0.425
local terms energy: -184.862522
where:
bonds (distance) C4'-P energy: -31.017
bonds (distance) P-C4' energy: -40.548
flat angles C4'-P-C4' energy: -35.847
flat angles P-C4'-P energy: -29.586
tors. eta vs tors. theta energy: -47.865
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -602.839325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.839325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.476813 (E_RNA)
where:
Base-Base interactions energy: -442.273
where: short stacking energy: -186.441
Base-Backbone interact. energy: 1.495
local terms energy: -162.698673
where:
bonds (distance) C4'-P energy: -30.821
bonds (distance) P-C4' energy: -26.444
flat angles C4'-P-C4' energy: -36.004
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -48.373
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -712.341585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.341585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.767411 (E_RNA)
where:
Base-Base interactions energy: -500.892
where: short stacking energy: -214.641
Base-Backbone interact. energy: -0.156
local terms energy: -211.719935
where:
bonds (distance) C4'-P energy: -32.108
bonds (distance) P-C4' energy: -44.167
flat angles C4'-P-C4' energy: -45.943
flat angles P-C4'-P energy: -33.029
tors. eta vs tors. theta energy: -56.473
Dist. restrs. and SS energy: 0.426 (S_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: 175
Temperature: 0.950000
Total energy: -704.986136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.986136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.635916 (E_RNA)
where:
Base-Base interactions energy: -506.016
where: short stacking energy: -208.242
Base-Backbone interact. energy: -0.138
local terms energy: -199.482485
where:
bonds (distance) C4'-P energy: -35.292
bonds (distance) P-C4' energy: -36.499
flat angles C4'-P-C4' energy: -40.029
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -64.095
Dist. restrs. and SS energy: 0.650 (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: 8
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -697.373328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.373328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.937764 (E_RNA)
where:
Base-Base interactions energy: -495.885
where: short stacking energy: -201.888
Base-Backbone interact. energy: -0.351
local terms energy: -201.701135
where:
bonds (distance) C4'-P energy: -35.179
bonds (distance) P-C4' energy: -40.316
flat angles C4'-P-C4' energy: -45.337
flat angles P-C4'-P energy: -29.352
tors. eta vs tors. theta energy: -51.517
Dist. restrs. and SS energy: 0.564 (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: 175
Temperature: 1.050000
Total energy: -677.919718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.919718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.178148 (E_RNA)
where:
Base-Base interactions energy: -482.761
where: short stacking energy: -207.228
Base-Backbone interact. energy: -0.026
local terms energy: -195.390793
where:
bonds (distance) C4'-P energy: -37.821
bonds (distance) P-C4' energy: -22.970
flat angles C4'-P-C4' energy: -44.946
flat angles P-C4'-P energy: -33.276
tors. eta vs tors. theta energy: -56.378
Dist. restrs. and SS energy: 0.258 (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: 1
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -664.969771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.969771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.055474 (E_RNA)
where:
Base-Base interactions energy: -480.916
where: short stacking energy: -195.532
Base-Backbone interact. energy: -0.379
local terms energy: -183.760606
where:
bonds (distance) C4'-P energy: -28.908
bonds (distance) P-C4' energy: -29.716
flat angles C4'-P-C4' energy: -39.705
flat angles P-C4'-P energy: -29.152
tors. eta vs tors. theta energy: -56.279
Dist. restrs. and SS energy: 0.086 (S_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: 175
Temperature: 1.150000
Total energy: -665.710194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.710194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.083678 (E_RNA)
where:
Base-Base interactions energy: -480.952
where: short stacking energy: -198.821
Base-Backbone interact. energy: -0.332
local terms energy: -184.799111
where:
bonds (distance) C4'-P energy: -33.714
bonds (distance) P-C4' energy: -32.649
flat angles C4'-P-C4' energy: -42.835
flat angles P-C4'-P energy: -23.289
tors. eta vs tors. theta energy: -52.312
Dist. restrs. and SS energy: 0.373 (S_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: 175
Temperature: 1.200000
Total energy: -638.957277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.957277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.922510 (E_RNA)
where:
Base-Base interactions energy: -454.113
where: short stacking energy: -189.656
Base-Backbone interact. energy: -0.828
local terms energy: -184.981871
where:
bonds (distance) C4'-P energy: -31.666
bonds (distance) P-C4' energy: -36.952
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -27.495
tors. eta vs tors. theta energy: -56.258
Dist. restrs. and SS energy: 0.965 (S_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: 175
Temperature: 1.250000
Total energy: -625.406844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.406844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.768628 (E_RNA)
where:
Base-Base interactions energy: -446.819
where: short stacking energy: -174.663
Base-Backbone interact. energy: -0.121
local terms energy: -178.829317
where:
bonds (distance) C4'-P energy: -29.338
bonds (distance) P-C4' energy: -33.599
flat angles C4'-P-C4' energy: -38.107
flat angles P-C4'-P energy: -26.104
tors. eta vs tors. theta energy: -51.682
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -614.460239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.460239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.838186 (E_RNA)
where:
Base-Base interactions energy: -436.402
where: short stacking energy: -177.099
Base-Backbone interact. energy: -0.643
local terms energy: -177.793367
where:
bonds (distance) C4'-P energy: -35.932
bonds (distance) P-C4' energy: -29.052
flat angles C4'-P-C4' energy: -36.370
flat angles P-C4'-P energy: -23.204
tors. eta vs tors. theta energy: -53.235
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -607.823673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.823673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.085702 (E_RNA)
where:
Base-Base interactions energy: -449.201
where: short stacking energy: -178.707
Base-Backbone interact. energy: -0.751
local terms energy: -158.134151
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -35.136
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -23.893
tors. eta vs tors. theta energy: -44.102
Dist. restrs. and SS energy: 0.262 (S_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: 176
Temperature: 0.900000
Total energy: -703.029241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.029241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.107742 (E_RNA)
where:
Base-Base interactions energy: -490.069
where: short stacking energy: -202.535
Base-Backbone interact. energy: -0.443
local terms energy: -212.596321
where:
bonds (distance) C4'-P energy: -37.363
bonds (distance) P-C4' energy: -42.088
flat angles C4'-P-C4' energy: -44.437
flat angles P-C4'-P energy: -28.325
tors. eta vs tors. theta energy: -60.382
Dist. restrs. and SS energy: 0.079 (S_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: -711.603514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.603514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.905170 (E_RNA)
where:
Base-Base interactions energy: -497.592
where: short stacking energy: -219.821
Base-Backbone interact. energy: -0.129
local terms energy: -214.183621
where:
bonds (distance) C4'-P energy: -40.225
bonds (distance) P-C4' energy: -35.495
flat angles C4'-P-C4' energy: -47.556
flat angles P-C4'-P energy: -28.036
tors. eta vs tors. theta energy: -62.871
Dist. restrs. and SS energy: 0.302 (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: 176
Temperature: 1.000000
Total energy: -695.033774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.033774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.967318 (E_RNA)
where:
Base-Base interactions energy: -494.233
where: short stacking energy: -199.867
Base-Backbone interact. energy: 0.516
local terms energy: -202.250265
where:
bonds (distance) C4'-P energy: -35.935
bonds (distance) P-C4' energy: -39.953
flat angles C4'-P-C4' energy: -43.156
flat angles P-C4'-P energy: -29.842
tors. eta vs tors. theta energy: -53.365
Dist. restrs. and SS energy: 0.934 (S_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: -682.091720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.091720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.947590 (E_RNA)
where:
Base-Base interactions energy: -487.560
where: short stacking energy: -210.270
Base-Backbone interact. energy: -0.185
local terms energy: -195.202495
where:
bonds (distance) C4'-P energy: -27.346
bonds (distance) P-C4' energy: -41.199
flat angles C4'-P-C4' energy: -40.523
flat angles P-C4'-P energy: -27.477
tors. eta vs tors. theta energy: -58.657
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -660.358806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.358806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.779335 (E_RNA)
where:
Base-Base interactions energy: -470.766
where: short stacking energy: -207.487
Base-Backbone interact. energy: -0.153
local terms energy: -189.861171
where:
bonds (distance) C4'-P energy: -32.757
bonds (distance) P-C4' energy: -34.271
flat angles C4'-P-C4' energy: -40.124
flat angles P-C4'-P energy: -29.854
tors. eta vs tors. theta energy: -52.856
Dist. restrs. and SS energy: 0.421 (S_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: -650.466981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.466981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.910477 (E_RNA)
where:
Base-Base interactions energy: -461.943
where: short stacking energy: -194.240
Base-Backbone interact. energy: 2.928
local terms energy: -191.895538
where:
bonds (distance) C4'-P energy: -23.253
bonds (distance) P-C4' energy: -39.435
flat angles C4'-P-C4' energy: -43.313
flat angles P-C4'-P energy: -29.798
tors. eta vs tors. theta energy: -56.095
Dist. restrs. and SS energy: 0.443 (S_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: 176
Temperature: 1.200000
Total energy: -629.365501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.365501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.387525 (E_RNA)
where:
Base-Base interactions energy: -456.359
where: short stacking energy: -194.627
Base-Backbone interact. energy: 0.003
local terms energy: -174.032265
where:
bonds (distance) C4'-P energy: -31.667
bonds (distance) P-C4' energy: -27.021
flat angles C4'-P-C4' energy: -40.446
flat angles P-C4'-P energy: -18.784
tors. eta vs tors. theta energy: -56.114
Dist. restrs. and SS energy: 1.022 (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: 3
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -625.733734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.733734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.901709 (E_RNA)
where:
Base-Base interactions energy: -452.508
where: short stacking energy: -184.939
Base-Backbone interact. energy: -1.254
local terms energy: -172.139576
where:
bonds (distance) C4'-P energy: -36.932
bonds (distance) P-C4' energy: -33.770
flat angles C4'-P-C4' energy: -34.981
flat angles P-C4'-P energy: -21.082
tors. eta vs tors. theta energy: -45.376
Dist. restrs. and SS energy: 0.168 (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: 2
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -612.757584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.757584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.420488 (E_RNA)
where:
Base-Base interactions energy: -437.418
where: short stacking energy: -178.395
Base-Backbone interact. energy: -0.759
local terms energy: -175.243895
where:
bonds (distance) C4'-P energy: -30.058
bonds (distance) P-C4' energy: -38.173
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -20.857
tors. eta vs tors. theta energy: -54.274
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -597.973102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.973102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.228698 (E_RNA)
where:
Base-Base interactions energy: -445.370
where: short stacking energy: -182.718
Base-Backbone interact. energy: -0.129
local terms energy: -152.729301
where:
bonds (distance) C4'-P energy: -27.702
bonds (distance) P-C4' energy: -30.245
flat angles C4'-P-C4' energy: -33.961
flat angles P-C4'-P energy: -15.127
tors. eta vs tors. theta energy: -45.695
Dist. restrs. and SS energy: 0.256 (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: 10
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -704.575938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.575938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.699800 (E_RNA)
where:
Base-Base interactions energy: -493.488
where: short stacking energy: -201.243
Base-Backbone interact. energy: -0.775
local terms energy: -210.436396
where:
bonds (distance) C4'-P energy: -34.022
bonds (distance) P-C4' energy: -38.847
flat angles C4'-P-C4' energy: -49.036
flat angles P-C4'-P energy: -26.200
tors. eta vs tors. theta energy: -62.331
Dist. restrs. and SS energy: 0.124 (S_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: -710.122401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.122401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.444684 (E_RNA)
where:
Base-Base interactions energy: -501.104
where: short stacking energy: -220.101
Base-Backbone interact. energy: -0.482
local terms energy: -208.859032
where:
bonds (distance) C4'-P energy: -31.121
bonds (distance) P-C4' energy: -38.533
flat angles C4'-P-C4' energy: -42.026
flat angles P-C4'-P energy: -33.862
tors. eta vs tors. theta energy: -63.317
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -711.220405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.220405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.171083 (E_RNA)
where:
Base-Base interactions energy: -508.256
where: short stacking energy: -205.416
Base-Backbone interact. energy: -0.926
local terms energy: -202.988456
where:
bonds (distance) C4'-P energy: -32.957
bonds (distance) P-C4' energy: -39.731
flat angles C4'-P-C4' energy: -43.420
flat angles P-C4'-P energy: -29.403
tors. eta vs tors. theta energy: -57.478
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -676.271356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.271356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.669170 (E_RNA)
where:
Base-Base interactions energy: -491.037
where: short stacking energy: -208.138
Base-Backbone interact. energy: -0.445
local terms energy: -185.187543
where:
bonds (distance) C4'-P energy: -32.433
bonds (distance) P-C4' energy: -27.611
flat angles C4'-P-C4' energy: -34.965
flat angles P-C4'-P energy: -33.677
tors. eta vs tors. theta energy: -56.502
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -653.468279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.468279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.764442 (E_RNA)
where:
Base-Base interactions energy: -473.038
where: short stacking energy: -189.008
Base-Backbone interact. energy: 1.616
local terms energy: -182.341862
where:
bonds (distance) C4'-P energy: -33.115
bonds (distance) P-C4' energy: -29.597
flat angles C4'-P-C4' energy: -41.241
flat angles P-C4'-P energy: -25.436
tors. eta vs tors. theta energy: -52.953
Dist. restrs. and SS energy: 0.296 (S_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: 177
Temperature: 1.150000
Total energy: -661.646990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.646990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.701638 (E_RNA)
where:
Base-Base interactions energy: -471.227
where: short stacking energy: -197.972
Base-Backbone interact. energy: -0.093
local terms energy: -190.381507
where:
bonds (distance) C4'-P energy: -31.322
bonds (distance) P-C4' energy: -30.521
flat angles C4'-P-C4' energy: -47.236
flat angles P-C4'-P energy: -29.147
tors. eta vs tors. theta energy: -52.156
Dist. restrs. and SS energy: 0.055 (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: 1
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -631.941829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.941829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.464160 (E_RNA)
where:
Base-Base interactions energy: -463.016
where: short stacking energy: -194.718
Base-Backbone interact. energy: -0.020
local terms energy: -169.427681
where:
bonds (distance) C4'-P energy: -24.816
bonds (distance) P-C4' energy: -32.904
flat angles C4'-P-C4' energy: -36.247
flat angles P-C4'-P energy: -21.804
tors. eta vs tors. theta energy: -53.656
Dist. restrs. and SS energy: 0.522 (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: 177
Temperature: 1.250000
Total energy: -627.898406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.898406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.022868 (E_RNA)
where:
Base-Base interactions energy: -450.478
where: short stacking energy: -188.469
Base-Backbone interact. energy: 0.048
local terms energy: -177.592845
where:
bonds (distance) C4'-P energy: -36.809
bonds (distance) P-C4' energy: -27.303
flat angles C4'-P-C4' energy: -38.218
flat angles P-C4'-P energy: -28.807
tors. eta vs tors. theta energy: -46.456
Dist. restrs. and SS energy: 0.124 (S_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: 177
Temperature: 1.300000
Total energy: -609.063851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.063851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.805876 (E_RNA)
where:
Base-Base interactions energy: -449.342
where: short stacking energy: -194.352
Base-Backbone interact. energy: -0.182
local terms energy: -161.281924
where:
bonds (distance) C4'-P energy: -14.588
bonds (distance) P-C4' energy: -32.629
flat angles C4'-P-C4' energy: -32.357
flat angles P-C4'-P energy: -27.683
tors. eta vs tors. theta energy: -54.025
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: 10, replica: 9
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -619.312527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.312527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.599914 (E_RNA)
where:
Base-Base interactions energy: -454.259
where: short stacking energy: -180.928
Base-Backbone interact. energy: -0.972
local terms energy: -164.368426
where:
bonds (distance) C4'-P energy: -17.892
bonds (distance) P-C4' energy: -29.571
flat angles C4'-P-C4' energy: -37.477
flat angles P-C4'-P energy: -26.197
tors. eta vs tors. theta energy: -53.231
Dist. restrs. and SS energy: 0.287 (S_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: 178
Temperature: 0.900000
Total energy: -721.086577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.086577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.286046 (E_RNA)
where:
Base-Base interactions energy: -505.473
where: short stacking energy: -218.312
Base-Backbone interact. energy: -0.230
local terms energy: -215.582727
where:
bonds (distance) C4'-P energy: -39.552
bonds (distance) P-C4' energy: -38.044
flat angles C4'-P-C4' energy: -46.100
flat angles P-C4'-P energy: -31.730
tors. eta vs tors. theta energy: -60.157
Dist. restrs. and SS energy: 0.199 (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: 7
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -696.831035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.831035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.917923 (E_RNA)
where:
Base-Base interactions energy: -484.764
where: short stacking energy: -202.540
Base-Backbone interact. energy: -0.088
local terms energy: -212.066421
where:
bonds (distance) C4'-P energy: -38.119
bonds (distance) P-C4' energy: -37.952
flat angles C4'-P-C4' energy: -40.982
flat angles P-C4'-P energy: -36.082
tors. eta vs tors. theta energy: -58.931
Dist. restrs. and SS energy: 0.087 (S_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: 178
Temperature: 1.000000
Total energy: -697.948570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.948570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.122722 (E_RNA)
where:
Base-Base interactions energy: -509.664
where: short stacking energy: -204.314
Base-Backbone interact. energy: -0.798
local terms energy: -188.660241
where:
bonds (distance) C4'-P energy: -31.668
bonds (distance) P-C4' energy: -39.922
flat angles C4'-P-C4' energy: -37.456
flat angles P-C4'-P energy: -27.674
tors. eta vs tors. theta energy: -51.940
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -682.175062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.175062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.509302 (E_RNA)
where:
Base-Base interactions energy: -484.622
where: short stacking energy: -204.083
Base-Backbone interact. energy: -0.847
local terms energy: -197.040621
where:
bonds (distance) C4'-P energy: -31.485
bonds (distance) P-C4' energy: -38.197
flat angles C4'-P-C4' energy: -40.619
flat angles P-C4'-P energy: -25.767
tors. eta vs tors. theta energy: -60.972
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -658.253051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.253051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.555698 (E_RNA)
where:
Base-Base interactions energy: -484.398
where: short stacking energy: -198.654
Base-Backbone interact. energy: -0.869
local terms energy: -173.288208
where:
bonds (distance) C4'-P energy: -20.678
bonds (distance) P-C4' energy: -36.354
flat angles C4'-P-C4' energy: -36.547
flat angles P-C4'-P energy: -26.941
tors. eta vs tors. theta energy: -52.769
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -663.252967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.252967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.630402 (E_RNA)
where:
Base-Base interactions energy: -463.202
where: short stacking energy: -191.558
Base-Backbone interact. energy: -0.007
local terms energy: -200.421388
where:
bonds (distance) C4'-P energy: -32.022
bonds (distance) P-C4' energy: -41.032
flat angles C4'-P-C4' energy: -43.052
flat angles P-C4'-P energy: -27.626
tors. eta vs tors. theta energy: -56.690
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -649.796696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.796696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.421688 (E_RNA)
where:
Base-Base interactions energy: -473.217
where: short stacking energy: -196.589
Base-Backbone interact. energy: -0.025
local terms energy: -177.179420
where:
bonds (distance) C4'-P energy: -33.167
bonds (distance) P-C4' energy: -26.798
flat angles C4'-P-C4' energy: -34.004
flat angles P-C4'-P energy: -25.466
tors. eta vs tors. theta energy: -57.744
Dist. restrs. and SS energy: 0.625 (S_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: 178
Temperature: 1.250000
Total energy: -625.195420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.195420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.475564 (E_RNA)
where:
Base-Base interactions energy: -448.407
where: short stacking energy: -185.887
Base-Backbone interact. energy: -0.699
local terms energy: -176.369053
where:
bonds (distance) C4'-P energy: -28.631
bonds (distance) P-C4' energy: -34.127
flat angles C4'-P-C4' energy: -37.532
flat angles P-C4'-P energy: -22.818
tors. eta vs tors. theta energy: -53.261
Dist. restrs. and SS energy: 0.280 (S_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: 178
Temperature: 1.300000
Total energy: -604.519109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.519109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.770184 (E_RNA)
where:
Base-Base interactions energy: -445.241
where: short stacking energy: -184.247
Base-Backbone interact. energy: -1.159
local terms energy: -158.369911
where:
bonds (distance) C4'-P energy: -16.514
bonds (distance) P-C4' energy: -25.904
flat angles C4'-P-C4' energy: -39.521
flat angles P-C4'-P energy: -24.384
tors. eta vs tors. theta energy: -52.047
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -596.465473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.465473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.303463 (E_RNA)
where:
Base-Base interactions energy: -428.172
where: short stacking energy: -171.032
Base-Backbone interact. energy: 0.396
local terms energy: -169.526682
where:
bonds (distance) C4'-P energy: -30.413
bonds (distance) P-C4' energy: -35.786
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -19.581
tors. eta vs tors. theta energy: -52.028
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -721.497667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.497667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.904619 (E_RNA)
where:
Base-Base interactions energy: -517.395
where: short stacking energy: -224.940
Base-Backbone interact. energy: -0.443
local terms energy: -204.066862
where:
bonds (distance) C4'-P energy: -34.475
bonds (distance) P-C4' energy: -35.534
flat angles C4'-P-C4' energy: -44.265
flat angles P-C4'-P energy: -29.301
tors. eta vs tors. theta energy: -60.492
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -707.122748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.122748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.558259 (E_RNA)
where:
Base-Base interactions energy: -497.158
where: short stacking energy: -219.399
Base-Backbone interact. energy: -1.058
local terms energy: -209.341875
where:
bonds (distance) C4'-P energy: -37.707
bonds (distance) P-C4' energy: -37.610
flat angles C4'-P-C4' energy: -41.349
flat angles P-C4'-P energy: -32.095
tors. eta vs tors. theta energy: -60.582
Dist. restrs. and SS energy: 0.436 (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: 8
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -704.646139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.646139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.568907 (E_RNA)
where:
Base-Base interactions energy: -506.755
where: short stacking energy: -207.903
Base-Backbone interact. energy: -0.304
local terms energy: -198.509495
where:
bonds (distance) C4'-P energy: -35.612
bonds (distance) P-C4' energy: -29.258
flat angles C4'-P-C4' energy: -48.593
flat angles P-C4'-P energy: -28.914
tors. eta vs tors. theta energy: -56.132
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -674.503934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.503934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.691738 (E_RNA)
where:
Base-Base interactions energy: -488.717
where: short stacking energy: -202.361
Base-Backbone interact. energy: -0.284
local terms energy: -185.690445
where:
bonds (distance) C4'-P energy: -34.295
bonds (distance) P-C4' energy: -34.284
flat angles C4'-P-C4' energy: -42.782
flat angles P-C4'-P energy: -25.545
tors. eta vs tors. theta energy: -48.784
Dist. restrs. and SS energy: 0.188 (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: 6
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -658.069518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.069518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.397804 (E_RNA)
where:
Base-Base interactions energy: -467.851
where: short stacking energy: -201.321
Base-Backbone interact. energy: 0.033
local terms energy: -190.580487
where:
bonds (distance) C4'-P energy: -28.866
bonds (distance) P-C4' energy: -34.290
flat angles C4'-P-C4' energy: -42.323
flat angles P-C4'-P energy: -31.164
tors. eta vs tors. theta energy: -53.938
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -650.288480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.288480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.190758 (E_RNA)
where:
Base-Base interactions energy: -463.030
where: short stacking energy: -192.674
Base-Backbone interact. energy: -0.702
local terms energy: -187.458770
where:
bonds (distance) C4'-P energy: -33.691
bonds (distance) P-C4' energy: -30.482
flat angles C4'-P-C4' energy: -44.080
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -55.052
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -636.723759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.723759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.057316 (E_RNA)
where:
Base-Base interactions energy: -466.898
where: short stacking energy: -189.300
Base-Backbone interact. energy: 2.091
local terms energy: -172.250585
where:
bonds (distance) C4'-P energy: -21.159
bonds (distance) P-C4' energy: -37.571
flat angles C4'-P-C4' energy: -36.925
flat angles P-C4'-P energy: -27.583
tors. eta vs tors. theta energy: -49.013
Dist. restrs. and SS energy: 0.334 (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: 9
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -624.778729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.778729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.669225 (E_RNA)
where:
Base-Base interactions energy: -452.873
where: short stacking energy: -183.839
Base-Backbone interact. energy: -0.656
local terms energy: -172.140272
where:
bonds (distance) C4'-P energy: -32.891
bonds (distance) P-C4' energy: -30.229
flat angles C4'-P-C4' energy: -29.754
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -56.258
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -619.570866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.570866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.745637 (E_RNA)
where:
Base-Base interactions energy: -441.410
where: short stacking energy: -179.528
Base-Backbone interact. energy: 0.842
local terms energy: -179.178547
where:
bonds (distance) C4'-P energy: -34.630
bonds (distance) P-C4' energy: -37.464
flat angles C4'-P-C4' energy: -34.542
flat angles P-C4'-P energy: -25.495
tors. eta vs tors. theta energy: -47.047
Dist. restrs. and SS energy: 0.175 (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: 179
Temperature: 1.350000
Total energy: -596.908592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.908592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.744825 (E_RNA)
where:
Base-Base interactions energy: -431.871
where: short stacking energy: -174.831
Base-Backbone interact. energy: 1.854
local terms energy: -167.727167
where:
bonds (distance) C4'-P energy: -22.241
bonds (distance) P-C4' energy: -30.904
flat angles C4'-P-C4' energy: -40.637
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -52.435
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -683.254594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.254594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.412396 (E_RNA)
where:
Base-Base interactions energy: -489.471
where: short stacking energy: -199.999
Base-Backbone interact. energy: -0.264
local terms energy: -193.677951
where:
bonds (distance) C4'-P energy: -35.385
bonds (distance) P-C4' energy: -36.616
flat angles C4'-P-C4' energy: -41.082
flat angles P-C4'-P energy: -28.754
tors. eta vs tors. theta energy: -51.841
Dist. restrs. and SS energy: 0.158 (S_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: 180
Temperature: 0.950000
Total energy: -699.815400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.815400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.027401 (E_RNA)
where:
Base-Base interactions energy: -495.461
where: short stacking energy: -210.827
Base-Backbone interact. energy: -1.419
local terms energy: -203.148142
where:
bonds (distance) C4'-P energy: -38.746
bonds (distance) P-C4' energy: -36.461
flat angles C4'-P-C4' energy: -44.148
flat angles P-C4'-P energy: -28.301
tors. eta vs tors. theta energy: -55.492
Dist. restrs. and SS energy: 0.212 (S_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: 180
Temperature: 1.000000
Total energy: -698.302789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.302789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.764791 (E_RNA)
where:
Base-Base interactions energy: -501.845
where: short stacking energy: -199.658
Base-Backbone interact. energy: 1.750
local terms energy: -198.669373
where:
bonds (distance) C4'-P energy: -40.361
bonds (distance) P-C4' energy: -33.541
flat angles C4'-P-C4' energy: -40.344
flat angles P-C4'-P energy: -31.472
tors. eta vs tors. theta energy: -52.952
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -666.318875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.318875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.759619 (E_RNA)
where:
Base-Base interactions energy: -477.088
where: short stacking energy: -195.515
Base-Backbone interact. energy: -0.336
local terms energy: -189.335353
where:
bonds (distance) C4'-P energy: -35.353
bonds (distance) P-C4' energy: -37.347
flat angles C4'-P-C4' energy: -42.371
flat angles P-C4'-P energy: -26.672
tors. eta vs tors. theta energy: -47.592
Dist. restrs. and SS energy: 0.441 (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: 4
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -675.723729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.723729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.127571 (E_RNA)
where:
Base-Base interactions energy: -481.087
where: short stacking energy: -207.623
Base-Backbone interact. energy: -0.471
local terms energy: -194.569233
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -32.365
flat angles C4'-P-C4' energy: -42.541
flat angles P-C4'-P energy: -31.017
tors. eta vs tors. theta energy: -58.325
Dist. restrs. and SS energy: 0.404 (S_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: 180
Temperature: 1.150000
Total energy: -653.814942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.814942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.261761 (E_RNA)
where:
Base-Base interactions energy: -467.659
where: short stacking energy: -188.422
Base-Backbone interact. energy: -0.032
local terms energy: -186.570526
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -33.075
flat angles C4'-P-C4' energy: -36.722
flat angles P-C4'-P energy: -32.031
tors. eta vs tors. theta energy: -55.225
Dist. restrs. and SS energy: 0.447 (S_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: 180
Temperature: 1.200000
Total energy: -632.515033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.515033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.152843 (E_RNA)
where:
Base-Base interactions energy: -445.203
where: short stacking energy: -180.352
Base-Backbone interact. energy: -0.767
local terms energy: -187.182624
where:
bonds (distance) C4'-P energy: -35.131
bonds (distance) P-C4' energy: -31.836
flat angles C4'-P-C4' energy: -42.367
flat angles P-C4'-P energy: -30.925
tors. eta vs tors. theta energy: -46.923
Dist. restrs. and SS energy: 0.638 (S_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: 180
Temperature: 1.250000
Total energy: -641.078728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.078728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.584099 (E_RNA)
where:
Base-Base interactions energy: -465.967
where: short stacking energy: -198.579
Base-Backbone interact. energy: -0.963
local terms energy: -174.654709
where:
bonds (distance) C4'-P energy: -18.238
bonds (distance) P-C4' energy: -32.161
flat angles C4'-P-C4' energy: -44.119
flat angles P-C4'-P energy: -31.292
tors. eta vs tors. theta energy: -48.844
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -606.278156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.278156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.491705 (E_RNA)
where:
Base-Base interactions energy: -432.788
where: short stacking energy: -175.353
Base-Backbone interact. energy: 1.417
local terms energy: -175.120654
where:
bonds (distance) C4'-P energy: -34.374
bonds (distance) P-C4' energy: -36.138
flat angles C4'-P-C4' energy: -34.028
flat angles P-C4'-P energy: -22.088
tors. eta vs tors. theta energy: -48.493
Dist. restrs. and SS energy: 0.214 (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: 1
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -605.983164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.983164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.342933 (E_RNA)
where:
Base-Base interactions energy: -435.825
where: short stacking energy: -178.188
Base-Backbone interact. energy: -0.292
local terms energy: -170.226766
where:
bonds (distance) C4'-P energy: -29.735
bonds (distance) P-C4' energy: -30.887
flat angles C4'-P-C4' energy: -36.668
flat angles P-C4'-P energy: -25.963
tors. eta vs tors. theta energy: -46.974
Dist. restrs. and SS energy: 0.360 (S_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: 181
Temperature: 0.900000
Total energy: -709.520625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.520625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.792125 (E_RNA)
where:
Base-Base interactions energy: -495.735
where: short stacking energy: -212.208
Base-Backbone interact. energy: -0.028
local terms energy: -214.029165
where:
bonds (distance) C4'-P energy: -33.801
bonds (distance) P-C4' energy: -44.280
flat angles C4'-P-C4' energy: -44.521
flat angles P-C4'-P energy: -33.706
tors. eta vs tors. theta energy: -57.721
Dist. restrs. and SS energy: 0.272 (S_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: 181
Temperature: 0.950000
Total energy: -705.834939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.834939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.048358 (E_RNA)
where:
Base-Base interactions energy: -506.934
where: short stacking energy: -208.610
Base-Backbone interact. energy: -1.379
local terms energy: -197.735180
where:
bonds (distance) C4'-P energy: -30.148
bonds (distance) P-C4' energy: -40.101
flat angles C4'-P-C4' energy: -41.016
flat angles P-C4'-P energy: -29.394
tors. eta vs tors. theta energy: -57.076
Dist. restrs. and SS energy: 0.213 (S_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: 181
Temperature: 1.000000
Total energy: -703.396879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.396879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.135702 (E_RNA)
where:
Base-Base interactions energy: -501.025
where: short stacking energy: -193.095
Base-Backbone interact. energy: -1.240
local terms energy: -201.869928
where:
bonds (distance) C4'-P energy: -35.282
bonds (distance) P-C4' energy: -37.892
flat angles C4'-P-C4' energy: -40.875
flat angles P-C4'-P energy: -33.937
tors. eta vs tors. theta energy: -53.885
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -692.539600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.539600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.093830 (E_RNA)
where:
Base-Base interactions energy: -483.730
where: short stacking energy: -206.934
Base-Backbone interact. energy: -0.201
local terms energy: -209.163334
where:
bonds (distance) C4'-P energy: -30.911
bonds (distance) P-C4' energy: -40.209
flat angles C4'-P-C4' energy: -44.702
flat angles P-C4'-P energy: -29.005
tors. eta vs tors. theta energy: -64.336
Dist. restrs. and SS energy: 0.554 (S_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: 181
Temperature: 1.100000
Total energy: -659.887409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.887409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.309873 (E_RNA)
where:
Base-Base interactions energy: -464.730
where: short stacking energy: -190.578
Base-Backbone interact. energy: 0.224
local terms energy: -195.803873
where:
bonds (distance) C4'-P energy: -33.545
bonds (distance) P-C4' energy: -35.403
flat angles C4'-P-C4' energy: -41.845
flat angles P-C4'-P energy: -31.796
tors. eta vs tors. theta energy: -53.214
Dist. restrs. and SS energy: 0.422 (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: 9
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -649.196222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.196222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.564365 (E_RNA)
where:
Base-Base interactions energy: -466.478
where: short stacking energy: -194.006
Base-Backbone interact. energy: -0.126
local terms energy: -182.959914
where:
bonds (distance) C4'-P energy: -30.441
bonds (distance) P-C4' energy: -32.510
flat angles C4'-P-C4' energy: -40.376
flat angles P-C4'-P energy: -26.004
tors. eta vs tors. theta energy: -53.628
Dist. restrs. and SS energy: 0.368 (S_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: 181
Temperature: 1.200000
Total energy: -646.462358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.462358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.005878 (E_RNA)
where:
Base-Base interactions energy: -461.189
where: short stacking energy: -185.934
Base-Backbone interact. energy: 1.570
local terms energy: -187.386961
where:
bonds (distance) C4'-P energy: -30.080
bonds (distance) P-C4' energy: -34.884
flat angles C4'-P-C4' energy: -44.778
flat angles P-C4'-P energy: -26.067
tors. eta vs tors. theta energy: -51.578
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -632.892251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.892251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.219550 (E_RNA)
where:
Base-Base interactions energy: -451.851
where: short stacking energy: -184.418
Base-Backbone interact. energy: -0.447
local terms energy: -180.921470
where:
bonds (distance) C4'-P energy: -28.243
bonds (distance) P-C4' energy: -31.271
flat angles C4'-P-C4' energy: -40.420
flat angles P-C4'-P energy: -26.852
tors. eta vs tors. theta energy: -54.136
Dist. restrs. and SS energy: 0.327 (S_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: 181
Temperature: 1.300000
Total energy: -609.434981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.434981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.026636 (E_RNA)
where:
Base-Base interactions energy: -441.088
where: short stacking energy: -194.477
Base-Backbone interact. energy: -0.685
local terms energy: -172.253578
where:
bonds (distance) C4'-P energy: -33.243
bonds (distance) P-C4' energy: -23.687
flat angles C4'-P-C4' energy: -39.372
flat angles P-C4'-P energy: -19.771
tors. eta vs tors. theta energy: -56.181
Dist. restrs. and SS energy: 4.592 (S_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: 181
Temperature: 1.350000
Total energy: -613.043156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.043156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.707930 (E_RNA)
where:
Base-Base interactions energy: -447.539
where: short stacking energy: -173.338
Base-Backbone interact. energy: 0.433
local terms energy: -166.601815
where:
bonds (distance) C4'-P energy: -31.798
bonds (distance) P-C4' energy: -27.990
flat angles C4'-P-C4' energy: -41.203
flat angles P-C4'-P energy: -22.373
tors. eta vs tors. theta energy: -43.238
Dist. restrs. and SS energy: 0.665 (S_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: 182
Temperature: 0.900000
Total energy: -714.714075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.714075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.068753 (E_RNA)
where:
Base-Base interactions energy: -501.591
where: short stacking energy: -210.176
Base-Backbone interact. energy: -0.159
local terms energy: -213.318765
where:
bonds (distance) C4'-P energy: -40.954
bonds (distance) P-C4' energy: -37.522
flat angles C4'-P-C4' energy: -43.518
flat angles P-C4'-P energy: -29.324
tors. eta vs tors. theta energy: -62.001
Dist. restrs. and SS energy: 0.355 (S_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: -691.667087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.667087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.071912 (E_RNA)
where:
Base-Base interactions energy: -491.625
where: short stacking energy: -203.373
Base-Backbone interact. energy: -0.878
local terms energy: -199.569128
where:
bonds (distance) C4'-P energy: -36.718
bonds (distance) P-C4' energy: -38.539
flat angles C4'-P-C4' energy: -41.563
flat angles P-C4'-P energy: -26.218
tors. eta vs tors. theta energy: -56.531
Dist. restrs. and SS energy: 0.405 (S_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: 182
Temperature: 1.000000
Total energy: -704.031434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.031434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.372760 (E_RNA)
where:
Base-Base interactions energy: -496.028
where: short stacking energy: -209.993
Base-Backbone interact. energy: -0.834
local terms energy: -207.510786
where:
bonds (distance) C4'-P energy: -35.001
bonds (distance) P-C4' energy: -45.860
flat angles C4'-P-C4' energy: -39.408
flat angles P-C4'-P energy: -28.457
tors. eta vs tors. theta energy: -58.785
Dist. restrs. and SS energy: 0.341 (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: 8
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -699.670073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.670073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.720274 (E_RNA)
where:
Base-Base interactions energy: -510.253
where: short stacking energy: -203.675
Base-Backbone interact. energy: -0.087
local terms energy: -189.380323
where:
bonds (distance) C4'-P energy: -36.357
bonds (distance) P-C4' energy: -36.601
flat angles C4'-P-C4' energy: -38.063
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -55.649
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -656.357240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.357240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.827050 (E_RNA)
where:
Base-Base interactions energy: -474.866
where: short stacking energy: -192.725
Base-Backbone interact. energy: -0.692
local terms energy: -181.268921
where:
bonds (distance) C4'-P energy: -25.780
bonds (distance) P-C4' energy: -36.936
flat angles C4'-P-C4' energy: -36.726
flat angles P-C4'-P energy: -26.848
tors. eta vs tors. theta energy: -54.979
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -665.872752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.872752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.072238 (E_RNA)
where:
Base-Base interactions energy: -468.368
where: short stacking energy: -188.780
Base-Backbone interact. energy: -0.267
local terms energy: -197.437240
where:
bonds (distance) C4'-P energy: -34.416
bonds (distance) P-C4' energy: -40.673
flat angles C4'-P-C4' energy: -37.591
flat angles P-C4'-P energy: -27.988
tors. eta vs tors. theta energy: -56.770
Dist. restrs. and SS energy: 0.199 (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: 3
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -635.642437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.642437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.011025 (E_RNA)
where:
Base-Base interactions energy: -457.968
where: short stacking energy: -196.168
Base-Backbone interact. energy: -1.305
local terms energy: -176.738629
where:
bonds (distance) C4'-P energy: -24.134
bonds (distance) P-C4' energy: -29.817
flat angles C4'-P-C4' energy: -37.996
flat angles P-C4'-P energy: -27.467
tors. eta vs tors. theta energy: -57.325
Dist. restrs. and SS energy: 0.369 (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: 182
Temperature: 1.250000
Total energy: -633.694218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.694218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.007402 (E_RNA)
where:
Base-Base interactions energy: -451.836
where: short stacking energy: -185.584
Base-Backbone interact. energy: 0.669
local terms energy: -182.840520
where:
bonds (distance) C4'-P energy: -24.596
bonds (distance) P-C4' energy: -35.775
flat angles C4'-P-C4' energy: -42.212
flat angles P-C4'-P energy: -27.760
tors. eta vs tors. theta energy: -52.498
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -617.902260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.902260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.335180 (E_RNA)
where:
Base-Base interactions energy: -446.555
where: short stacking energy: -179.580
Base-Backbone interact. energy: -2.240
local terms energy: -169.540556
where:
bonds (distance) C4'-P energy: -30.424
bonds (distance) P-C4' energy: -21.228
flat angles C4'-P-C4' energy: -36.932
flat angles P-C4'-P energy: -25.938
tors. eta vs tors. theta energy: -55.019
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -594.889129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.889129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.727887 (E_RNA)
where:
Base-Base interactions energy: -435.712
where: short stacking energy: -184.431
Base-Backbone interact. energy: -0.472
local terms energy: -159.543439
where:
bonds (distance) C4'-P energy: -26.974
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -36.118
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -49.276
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -720.474933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.474933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.614616 (E_RNA)
where:
Base-Base interactions energy: -509.608
where: short stacking energy: -216.975
Base-Backbone interact. energy: -0.803
local terms energy: -210.202901
where:
bonds (distance) C4'-P energy: -45.838
bonds (distance) P-C4' energy: -34.369
flat angles C4'-P-C4' energy: -40.548
flat angles P-C4'-P energy: -26.858
tors. eta vs tors. theta energy: -62.591
Dist. restrs. and SS energy: 0.140 (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: 183
Temperature: 0.950000
Total energy: -713.536682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.536682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.960017 (E_RNA)
where:
Base-Base interactions energy: -497.454
where: short stacking energy: -213.795
Base-Backbone interact. energy: -0.834
local terms energy: -215.671763
where:
bonds (distance) C4'-P energy: -37.024
bonds (distance) P-C4' energy: -37.724
flat angles C4'-P-C4' energy: -44.119
flat angles P-C4'-P energy: -34.710
tors. eta vs tors. theta energy: -62.095
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -690.462583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.462583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.748935 (E_RNA)
where:
Base-Base interactions energy: -497.267
where: short stacking energy: -206.514
Base-Backbone interact. energy: -1.284
local terms energy: -192.198680
where:
bonds (distance) C4'-P energy: -36.706
bonds (distance) P-C4' energy: -29.863
flat angles C4'-P-C4' energy: -41.253
flat angles P-C4'-P energy: -28.118
tors. eta vs tors. theta energy: -56.257
Dist. restrs. and SS energy: 0.286 (S_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: 183
Temperature: 1.050000
Total energy: -676.868199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.868199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.541732 (E_RNA)
where:
Base-Base interactions energy: -490.423
where: short stacking energy: -190.548
Base-Backbone interact. energy: -0.454
local terms energy: -186.664609
where:
bonds (distance) C4'-P energy: -34.514
bonds (distance) P-C4' energy: -34.524
flat angles C4'-P-C4' energy: -40.160
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -53.665
Dist. restrs. and SS energy: 0.674 (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: 5
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -653.368551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.368551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.033527 (E_RNA)
where:
Base-Base interactions energy: -469.278
where: short stacking energy: -189.618
Base-Backbone interact. energy: -1.346
local terms energy: -183.410094
where:
bonds (distance) C4'-P energy: -31.142
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -42.198
flat angles P-C4'-P energy: -30.320
tors. eta vs tors. theta energy: -49.816
Dist. restrs. and SS energy: 0.665 (S_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: 183
Temperature: 1.150000
Total energy: -660.394068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.394068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.784174 (E_RNA)
where:
Base-Base interactions energy: -469.547
where: short stacking energy: -190.359
Base-Backbone interact. energy: -0.446
local terms energy: -190.790416
where:
bonds (distance) C4'-P energy: -34.799
bonds (distance) P-C4' energy: -35.005
flat angles C4'-P-C4' energy: -40.908
flat angles P-C4'-P energy: -27.406
tors. eta vs tors. theta energy: -52.672
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -646.516242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.516242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.851684 (E_RNA)
where:
Base-Base interactions energy: -458.311
where: short stacking energy: -188.697
Base-Backbone interact. energy: -0.455
local terms energy: -188.085512
where:
bonds (distance) C4'-P energy: -33.791
bonds (distance) P-C4' energy: -41.393
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -20.805
tors. eta vs tors. theta energy: -58.089
Dist. restrs. and SS energy: 0.335 (S_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: 183
Temperature: 1.250000
Total energy: -621.606392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.606392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.017972 (E_RNA)
where:
Base-Base interactions energy: -454.485
where: short stacking energy: -189.156
Base-Backbone interact. energy: -0.176
local terms energy: -167.357432
where:
bonds (distance) C4'-P energy: -32.365
bonds (distance) P-C4' energy: -30.378
flat angles C4'-P-C4' energy: -33.215
flat angles P-C4'-P energy: -22.278
tors. eta vs tors. theta energy: -49.120
Dist. restrs. and SS energy: 0.412 (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: 1
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -623.050761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.050761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.385896 (E_RNA)
where:
Base-Base interactions energy: -441.123
where: short stacking energy: -179.063
Base-Backbone interact. energy: -1.100
local terms energy: -182.162894
where:
bonds (distance) C4'-P energy: -34.928
bonds (distance) P-C4' energy: -31.263
flat angles C4'-P-C4' energy: -40.527
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -51.110
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -609.178946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.178946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.384385 (E_RNA)
where:
Base-Base interactions energy: -432.737
where: short stacking energy: -177.598
Base-Backbone interact. energy: -0.016
local terms energy: -176.631697
where:
bonds (distance) C4'-P energy: -25.834
bonds (distance) P-C4' energy: -39.238
flat angles C4'-P-C4' energy: -35.561
flat angles P-C4'-P energy: -25.071
tors. eta vs tors. theta energy: -50.927
Dist. restrs. and SS energy: 0.205 (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: 4
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -721.706835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.706835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.027565 (E_RNA)
where:
Base-Base interactions energy: -501.083
where: short stacking energy: -218.063
Base-Backbone interact. energy: -0.966
local terms energy: -219.978617
where:
bonds (distance) C4'-P energy: -43.972
bonds (distance) P-C4' energy: -35.414
flat angles C4'-P-C4' energy: -47.344
flat angles P-C4'-P energy: -30.503
tors. eta vs tors. theta energy: -62.744
Dist. restrs. and SS energy: 0.321 (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: 10
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -700.990753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.990753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.507988 (E_RNA)
where:
Base-Base interactions energy: -489.814
where: short stacking energy: -213.659
Base-Backbone interact. energy: -0.537
local terms energy: -211.157704
where:
bonds (distance) C4'-P energy: -40.729
bonds (distance) P-C4' energy: -35.024
flat angles C4'-P-C4' energy: -44.722
flat angles P-C4'-P energy: -30.741
tors. eta vs tors. theta energy: -59.941
Dist. restrs. and SS energy: 0.517 (S_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: 184
Temperature: 1.000000
Total energy: -702.256470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.256470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.491839 (E_RNA)
where:
Base-Base interactions energy: -508.250
where: short stacking energy: -203.846
Base-Backbone interact. energy: -0.652
local terms energy: -193.590019
where:
bonds (distance) C4'-P energy: -36.522
bonds (distance) P-C4' energy: -32.006
flat angles C4'-P-C4' energy: -44.188
flat angles P-C4'-P energy: -27.378
tors. eta vs tors. theta energy: -53.496
Dist. restrs. and SS energy: 0.235 (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: 184
Temperature: 1.050000
Total energy: -687.819919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.819919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.288269 (E_RNA)
where:
Base-Base interactions energy: -490.973
where: short stacking energy: -216.195
Base-Backbone interact. energy: -0.014
local terms energy: -197.300641
where:
bonds (distance) C4'-P energy: -39.372
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -38.616
flat angles P-C4'-P energy: -31.256
tors. eta vs tors. theta energy: -59.067
Dist. restrs. and SS energy: 0.468 (S_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: 184
Temperature: 1.100000
Total energy: -671.178795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.178795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.467637 (E_RNA)
where:
Base-Base interactions energy: -481.526
where: short stacking energy: -193.694
Base-Backbone interact. energy: -0.280
local terms energy: -189.661252
where:
bonds (distance) C4'-P energy: -34.780
bonds (distance) P-C4' energy: -32.949
flat angles C4'-P-C4' energy: -37.423
flat angles P-C4'-P energy: -35.008
tors. eta vs tors. theta energy: -49.501
Dist. restrs. and SS energy: 0.289 (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: 5
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -644.395060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.395060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.888723 (E_RNA)
where:
Base-Base interactions energy: -463.990
where: short stacking energy: -190.058
Base-Backbone interact. energy: -0.962
local terms energy: -179.936595
where:
bonds (distance) C4'-P energy: -25.541
bonds (distance) P-C4' energy: -39.038
flat angles C4'-P-C4' energy: -33.648
flat angles P-C4'-P energy: -29.285
tors. eta vs tors. theta energy: -52.424
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -645.243821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.243821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.488203 (E_RNA)
where:
Base-Base interactions energy: -466.436
where: short stacking energy: -185.937
Base-Backbone interact. energy: -0.079
local terms energy: -178.972930
where:
bonds (distance) C4'-P energy: -30.977
bonds (distance) P-C4' energy: -24.701
flat angles C4'-P-C4' energy: -41.328
flat angles P-C4'-P energy: -30.524
tors. eta vs tors. theta energy: -51.443
Dist. restrs. and SS energy: 0.244 (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: 6
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -635.190385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.190385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.620244 (E_RNA)
where:
Base-Base interactions energy: -457.296
where: short stacking energy: -183.485
Base-Backbone interact. energy: -0.199
local terms energy: -178.125927
where:
bonds (distance) C4'-P energy: -29.243
bonds (distance) P-C4' energy: -34.131
flat angles C4'-P-C4' energy: -39.406
flat angles P-C4'-P energy: -26.227
tors. eta vs tors. theta energy: -49.120
Dist. restrs. and SS energy: 0.430 (S_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: 184
Temperature: 1.300000
Total energy: -605.764109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.764109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.338551 (E_RNA)
where:
Base-Base interactions energy: -445.945
where: short stacking energy: -174.344
Base-Backbone interact. energy: -0.246
local terms energy: -160.147906
where:
bonds (distance) C4'-P energy: -32.506
bonds (distance) P-C4' energy: -22.127
flat angles C4'-P-C4' energy: -34.472
flat angles P-C4'-P energy: -23.715
tors. eta vs tors. theta energy: -47.328
Dist. restrs. and SS energy: 0.574 (S_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: 184
Temperature: 1.350000
Total energy: -600.730003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.730003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.463537 (E_RNA)
where:
Base-Base interactions energy: -442.744
where: short stacking energy: -189.096
Base-Backbone interact. energy: -1.139
local terms energy: -157.580518
where:
bonds (distance) C4'-P energy: -18.643
bonds (distance) P-C4' energy: -29.161
flat angles C4'-P-C4' energy: -40.108
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -48.664
Dist. restrs. and SS energy: 0.734 (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: 185
Temperature: 0.900000
Total energy: -702.043428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.043428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.634867 (E_RNA)
where:
Base-Base interactions energy: -492.019
where: short stacking energy: -207.660
Base-Backbone interact. energy: -0.993
local terms energy: -209.622496
where:
bonds (distance) C4'-P energy: -34.697
bonds (distance) P-C4' energy: -37.762
flat angles C4'-P-C4' energy: -45.535
flat angles P-C4'-P energy: -34.375
tors. eta vs tors. theta energy: -57.253
Dist. restrs. and SS energy: 0.591 (S_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: 185
Temperature: 0.950000
Total energy: -703.008735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.008735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.749857 (E_RNA)
where:
Base-Base interactions energy: -506.834
where: short stacking energy: -200.668
Base-Backbone interact. energy: -0.393
local terms energy: -196.522983
where:
bonds (distance) C4'-P energy: -30.271
bonds (distance) P-C4' energy: -35.380
flat angles C4'-P-C4' energy: -44.360
flat angles P-C4'-P energy: -32.997
tors. eta vs tors. theta energy: -53.515
Dist. restrs. and SS energy: 0.741 (S_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: -691.360944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.360944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.667141 (E_RNA)
where:
Base-Base interactions energy: -497.781
where: short stacking energy: -215.889
Base-Backbone interact. energy: -0.009
local terms energy: -193.877524
where:
bonds (distance) C4'-P energy: -33.525
bonds (distance) P-C4' energy: -30.326
flat angles C4'-P-C4' energy: -42.838
flat angles P-C4'-P energy: -26.628
tors. eta vs tors. theta energy: -60.561
Dist. restrs. and SS energy: 0.306 (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: 3
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -674.812506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.812506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.255089 (E_RNA)
where:
Base-Base interactions energy: -468.118
where: short stacking energy: -196.390
Base-Backbone interact. energy: -0.446
local terms energy: -206.691418
where:
bonds (distance) C4'-P energy: -41.376
bonds (distance) P-C4' energy: -30.991
flat angles C4'-P-C4' energy: -45.551
flat angles P-C4'-P energy: -30.126
tors. eta vs tors. theta energy: -58.648
Dist. restrs. and SS energy: 0.443 (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: 7
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -678.307557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.307557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.661633 (E_RNA)
where:
Base-Base interactions energy: -477.047
where: short stacking energy: -195.941
Base-Backbone interact. energy: -0.159
local terms energy: -201.455321
where:
bonds (distance) C4'-P energy: -30.183
bonds (distance) P-C4' energy: -41.968
flat angles C4'-P-C4' energy: -38.960
flat angles P-C4'-P energy: -31.358
tors. eta vs tors. theta energy: -58.987
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -659.711944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.711944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.125444 (E_RNA)
where:
Base-Base interactions energy: -473.297
where: short stacking energy: -201.797
Base-Backbone interact. energy: -0.100
local terms energy: -186.727958
where:
bonds (distance) C4'-P energy: -31.086
bonds (distance) P-C4' energy: -36.646
flat angles C4'-P-C4' energy: -38.671
flat angles P-C4'-P energy: -20.273
tors. eta vs tors. theta energy: -60.051
Dist. restrs. and SS energy: 0.413 (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: 5
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -627.871131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.871131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.294861 (E_RNA)
where:
Base-Base interactions energy: -445.854
where: short stacking energy: -184.816
Base-Backbone interact. energy: -0.664
local terms energy: -181.777530
where:
bonds (distance) C4'-P energy: -31.182
bonds (distance) P-C4' energy: -33.377
flat angles C4'-P-C4' energy: -41.462
flat angles P-C4'-P energy: -26.535
tors. eta vs tors. theta energy: -49.222
Dist. restrs. and SS energy: 0.424 (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: 6
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -629.797966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.797966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.447121 (E_RNA)
where:
Base-Base interactions energy: -458.748
where: short stacking energy: -187.182
Base-Backbone interact. energy: -0.172
local terms energy: -171.526672
where:
bonds (distance) C4'-P energy: -22.606
bonds (distance) P-C4' energy: -35.093
flat angles C4'-P-C4' energy: -41.214
flat angles P-C4'-P energy: -24.065
tors. eta vs tors. theta energy: -48.549
Dist. restrs. and SS energy: 0.649 (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: 1
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -615.428919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.428919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.971747 (E_RNA)
where:
Base-Base interactions energy: -438.013
where: short stacking energy: -173.728
Base-Backbone interact. energy: -1.139
local terms energy: -176.820103
where:
bonds (distance) C4'-P energy: -27.123
bonds (distance) P-C4' energy: -35.597
flat angles C4'-P-C4' energy: -36.885
flat angles P-C4'-P energy: -24.129
tors. eta vs tors. theta energy: -53.086
Dist. restrs. and SS energy: 0.543 (S_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: 185
Temperature: 1.350000
Total energy: -602.096872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.096872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.494862 (E_RNA)
where:
Base-Base interactions energy: -436.601
where: short stacking energy: -187.656
Base-Backbone interact. energy: 0.210
local terms energy: -166.104376
where:
bonds (distance) C4'-P energy: -28.752
bonds (distance) P-C4' energy: -23.575
flat angles C4'-P-C4' energy: -34.477
flat angles P-C4'-P energy: -25.548
tors. eta vs tors. theta energy: -53.752
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -727.583357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.583357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.106813 (E_RNA)
where:
Base-Base interactions energy: -516.993
where: short stacking energy: -211.453
Base-Backbone interact. energy: -0.778
local terms energy: -210.335259
where:
bonds (distance) C4'-P energy: -39.225
bonds (distance) P-C4' energy: -40.975
flat angles C4'-P-C4' energy: -46.161
flat angles P-C4'-P energy: -29.858
tors. eta vs tors. theta energy: -54.116
Dist. restrs. and SS energy: 0.523 (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: 4
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -696.975349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.975349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.331731 (E_RNA)
where:
Base-Base interactions energy: -496.099
where: short stacking energy: -214.787
Base-Backbone interact. energy: -0.428
local terms energy: -200.805416
where:
bonds (distance) C4'-P energy: -34.032
bonds (distance) P-C4' energy: -33.492
flat angles C4'-P-C4' energy: -40.180
flat angles P-C4'-P energy: -34.969
tors. eta vs tors. theta energy: -58.132
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -689.939981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.939981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.340449 (E_RNA)
where:
Base-Base interactions energy: -483.486
where: short stacking energy: -209.493
Base-Backbone interact. energy: -0.256
local terms energy: -206.598642
where:
bonds (distance) C4'-P energy: -33.067
bonds (distance) P-C4' energy: -36.156
flat angles C4'-P-C4' energy: -46.955
flat angles P-C4'-P energy: -36.675
tors. eta vs tors. theta energy: -53.746
Dist. restrs. and SS energy: 0.400 (S_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: 186
Temperature: 1.050000
Total energy: -673.426642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.426642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.773169 (E_RNA)
where:
Base-Base interactions energy: -479.772
where: short stacking energy: -191.647
Base-Backbone interact. energy: -0.383
local terms energy: -193.618126
where:
bonds (distance) C4'-P energy: -35.532
bonds (distance) P-C4' energy: -36.751
flat angles C4'-P-C4' energy: -40.811
flat angles P-C4'-P energy: -26.317
tors. eta vs tors. theta energy: -54.207
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -681.492872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.492872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.866035 (E_RNA)
where:
Base-Base interactions energy: -486.265
where: short stacking energy: -194.050
Base-Backbone interact. energy: 2.561
local terms energy: -198.161413
where:
bonds (distance) C4'-P energy: -37.858
bonds (distance) P-C4' energy: -34.216
flat angles C4'-P-C4' energy: -43.867
flat angles P-C4'-P energy: -27.769
tors. eta vs tors. theta energy: -54.452
Dist. restrs. and SS energy: 0.373 (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: 9
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -653.061905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.061905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.488899 (E_RNA)
where:
Base-Base interactions energy: -462.559
where: short stacking energy: -187.426
Base-Backbone interact. energy: -0.967
local terms energy: -189.962922
where:
bonds (distance) C4'-P energy: -31.211
bonds (distance) P-C4' energy: -38.676
flat angles C4'-P-C4' energy: -41.023
flat angles P-C4'-P energy: -30.826
tors. eta vs tors. theta energy: -48.227
Dist. restrs. and SS energy: 0.427 (S_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: 186
Temperature: 1.200000
Total energy: -638.195857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.195857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.748407 (E_RNA)
where:
Base-Base interactions energy: -464.067
where: short stacking energy: -188.173
Base-Backbone interact. energy: -0.835
local terms energy: -173.846455
where:
bonds (distance) C4'-P energy: -31.854
bonds (distance) P-C4' energy: -22.193
flat angles C4'-P-C4' energy: -38.514
flat angles P-C4'-P energy: -31.453
tors. eta vs tors. theta energy: -49.833
Dist. restrs. and SS energy: 0.553 (S_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: 186
Temperature: 1.250000
Total energy: -619.067086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.067086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.227071 (E_RNA)
where:
Base-Base interactions energy: -445.003
where: short stacking energy: -182.035
Base-Backbone interact. energy: -0.278
local terms energy: -173.946093
where:
bonds (distance) C4'-P energy: -27.992
bonds (distance) P-C4' energy: -32.505
flat angles C4'-P-C4' energy: -35.576
flat angles P-C4'-P energy: -27.731
tors. eta vs tors. theta energy: -50.143
Dist. restrs. and SS energy: 0.160 (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: 2
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -617.057421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.057421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.376168 (E_RNA)
where:
Base-Base interactions energy: -442.468
where: short stacking energy: -170.688
Base-Backbone interact. energy: -0.347
local terms energy: -174.560349
where:
bonds (distance) C4'-P energy: -33.544
bonds (distance) P-C4' energy: -31.282
flat angles C4'-P-C4' energy: -37.521
flat angles P-C4'-P energy: -25.643
tors. eta vs tors. theta energy: -46.571
Dist. restrs. and SS energy: 0.319 (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: 1
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -607.239220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.239220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.707089 (E_RNA)
where:
Base-Base interactions energy: -441.366
where: short stacking energy: -185.129
Base-Backbone interact. energy: -0.168
local terms energy: -166.172806
where:
bonds (distance) C4'-P energy: -37.083
bonds (distance) P-C4' energy: -26.281
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -47.784
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -726.974920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.974920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.376788 (E_RNA)
where:
Base-Base interactions energy: -512.345
where: short stacking energy: -208.559
Base-Backbone interact. energy: -0.513
local terms energy: -214.518732
where:
bonds (distance) C4'-P energy: -38.641
bonds (distance) P-C4' energy: -40.942
flat angles C4'-P-C4' energy: -43.825
flat angles P-C4'-P energy: -37.175
tors. eta vs tors. theta energy: -53.936
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -696.700319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.700319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.908100 (E_RNA)
where:
Base-Base interactions energy: -498.393
where: short stacking energy: -207.666
Base-Backbone interact. energy: -0.528
local terms energy: -197.986301
where:
bonds (distance) C4'-P energy: -33.357
bonds (distance) P-C4' energy: -42.064
flat angles C4'-P-C4' energy: -36.783
flat angles P-C4'-P energy: -27.645
tors. eta vs tors. theta energy: -58.138
Dist. restrs. and SS energy: 0.208 (S_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: 187
Temperature: 1.000000
Total energy: -696.679365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.679365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.017904 (E_RNA)
where:
Base-Base interactions energy: -498.054
where: short stacking energy: -211.524
Base-Backbone interact. energy: -0.035
local terms energy: -198.929631
where:
bonds (distance) C4'-P energy: -32.846
bonds (distance) P-C4' energy: -44.211
flat angles C4'-P-C4' energy: -38.340
flat angles P-C4'-P energy: -30.688
tors. eta vs tors. theta energy: -52.846
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -681.117602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.117602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.365443 (E_RNA)
where:
Base-Base interactions energy: -482.812
where: short stacking energy: -199.075
Base-Backbone interact. energy: -0.219
local terms energy: -198.335109
where:
bonds (distance) C4'-P energy: -28.608
bonds (distance) P-C4' energy: -34.817
flat angles C4'-P-C4' energy: -46.486
flat angles P-C4'-P energy: -30.501
tors. eta vs tors. theta energy: -57.923
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -679.064675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.064675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.484180 (E_RNA)
where:
Base-Base interactions energy: -487.135
where: short stacking energy: -199.373
Base-Backbone interact. energy: -0.367
local terms energy: -191.981727
where:
bonds (distance) C4'-P energy: -30.768
bonds (distance) P-C4' energy: -37.633
flat angles C4'-P-C4' energy: -41.230
flat angles P-C4'-P energy: -30.612
tors. eta vs tors. theta energy: -51.739
Dist. restrs. and SS energy: 0.420 (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: 6
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -652.587879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.587879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.287285 (E_RNA)
where:
Base-Base interactions energy: -475.966
where: short stacking energy: -192.552
Base-Backbone interact. energy: -0.607
local terms energy: -176.713760
where:
bonds (distance) C4'-P energy: -34.064
bonds (distance) P-C4' energy: -25.334
flat angles C4'-P-C4' energy: -37.135
flat angles P-C4'-P energy: -27.904
tors. eta vs tors. theta energy: -52.277
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -633.740487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.740487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.218353 (E_RNA)
where:
Base-Base interactions energy: -444.351
where: short stacking energy: -177.093
Base-Backbone interact. energy: -0.066
local terms energy: -189.801451
where:
bonds (distance) C4'-P energy: -39.020
bonds (distance) P-C4' energy: -38.529
flat angles C4'-P-C4' energy: -40.660
flat angles P-C4'-P energy: -23.832
tors. eta vs tors. theta energy: -47.761
Dist. restrs. and SS energy: 0.478 (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: 2
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -621.701596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.701596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.219135 (E_RNA)
where:
Base-Base interactions energy: -440.133
where: short stacking energy: -179.346
Base-Backbone interact. energy: 1.827
local terms energy: -183.912412
where:
bonds (distance) C4'-P energy: -34.628
bonds (distance) P-C4' energy: -34.466
flat angles C4'-P-C4' energy: -42.822
flat angles P-C4'-P energy: -23.496
tors. eta vs tors. theta energy: -48.500
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -613.669354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.669354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.305483 (E_RNA)
where:
Base-Base interactions energy: -443.651
where: short stacking energy: -176.373
Base-Backbone interact. energy: -0.379
local terms energy: -170.276097
where:
bonds (distance) C4'-P energy: -21.510
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -42.911
flat angles P-C4'-P energy: -32.362
tors. eta vs tors. theta energy: -46.140
Dist. restrs. and SS energy: 0.636 (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: 1
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -599.445550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.445550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.975225 (E_RNA)
where:
Base-Base interactions energy: -444.979
where: short stacking energy: -181.799
Base-Backbone interact. energy: -0.117
local terms energy: -154.879623
where:
bonds (distance) C4'-P energy: -31.242
bonds (distance) P-C4' energy: -23.974
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -18.522
tors. eta vs tors. theta energy: -51.500
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -719.181034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.181034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.694752 (E_RNA)
where:
Base-Base interactions energy: -513.597
where: short stacking energy: -211.575
Base-Backbone interact. energy: 0.523
local terms energy: -206.620799
where:
bonds (distance) C4'-P energy: -39.758
bonds (distance) P-C4' energy: -37.476
flat angles C4'-P-C4' energy: -39.539
flat angles P-C4'-P energy: -31.605
tors. eta vs tors. theta energy: -58.243
Dist. restrs. and SS energy: 0.514 (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: 3
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -712.125555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.125555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.540015 (E_RNA)
where:
Base-Base interactions energy: -511.038
where: short stacking energy: -213.310
Base-Backbone interact. energy: -0.383
local terms energy: -201.118959
where:
bonds (distance) C4'-P energy: -34.896
bonds (distance) P-C4' energy: -35.268
flat angles C4'-P-C4' energy: -42.593
flat angles P-C4'-P energy: -31.232
tors. eta vs tors. theta energy: -57.131
Dist. restrs. and SS energy: 0.414 (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: 10
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -689.487493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.487493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.713470 (E_RNA)
where:
Base-Base interactions energy: -484.338
where: short stacking energy: -205.124
Base-Backbone interact. energy: -0.525
local terms energy: -204.850016
where:
bonds (distance) C4'-P energy: -40.852
bonds (distance) P-C4' energy: -38.800
flat angles C4'-P-C4' energy: -37.691
flat angles P-C4'-P energy: -28.896
tors. eta vs tors. theta energy: -58.611
Dist. restrs. and SS energy: 0.226 (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: 4
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -683.750828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.750828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.616688 (E_RNA)
where:
Base-Base interactions energy: -498.593
where: short stacking energy: -208.118
Base-Backbone interact. energy: -0.315
local terms energy: -185.709242
where:
bonds (distance) C4'-P energy: -32.985
bonds (distance) P-C4' energy: -36.385
flat angles C4'-P-C4' energy: -39.017
flat angles P-C4'-P energy: -27.783
tors. eta vs tors. theta energy: -49.539
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -671.647974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.647974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.063779 (E_RNA)
where:
Base-Base interactions energy: -472.681
where: short stacking energy: -187.785
Base-Backbone interact. energy: -1.774
local terms energy: -197.609137
where:
bonds (distance) C4'-P energy: -32.533
bonds (distance) P-C4' energy: -33.296
flat angles C4'-P-C4' energy: -40.040
flat angles P-C4'-P energy: -35.233
tors. eta vs tors. theta energy: -56.506
Dist. restrs. and SS energy: 0.416 (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: 6
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -653.163525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.163525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.793244 (E_RNA)
where:
Base-Base interactions energy: -460.603
where: short stacking energy: -192.535
Base-Backbone interact. energy: -0.089
local terms energy: -193.101686
where:
bonds (distance) C4'-P energy: -33.565
bonds (distance) P-C4' energy: -33.699
flat angles C4'-P-C4' energy: -36.131
flat angles P-C4'-P energy: -31.848
tors. eta vs tors. theta energy: -57.859
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -650.520059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.520059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.419234 (E_RNA)
where:
Base-Base interactions energy: -461.001
where: short stacking energy: -202.113
Base-Backbone interact. energy: -0.089
local terms energy: -190.328972
where:
bonds (distance) C4'-P energy: -37.338
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -33.749
flat angles P-C4'-P energy: -30.572
tors. eta vs tors. theta energy: -55.082
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: 8, replica: 2
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -626.874687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.874687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.332943 (E_RNA)
where:
Base-Base interactions energy: -453.604
where: short stacking energy: -176.843
Base-Backbone interact. energy: -0.061
local terms energy: -173.667692
where:
bonds (distance) C4'-P energy: -36.527
bonds (distance) P-C4' energy: -25.839
flat angles C4'-P-C4' energy: -41.741
flat angles P-C4'-P energy: -20.978
tors. eta vs tors. theta energy: -48.583
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -620.307498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.307498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.525544 (E_RNA)
where:
Base-Base interactions energy: -461.202
where: short stacking energy: -183.196
Base-Backbone interact. energy: -0.160
local terms energy: -159.164123
where:
bonds (distance) C4'-P energy: -33.760
bonds (distance) P-C4' energy: -30.045
flat angles C4'-P-C4' energy: -30.902
flat angles P-C4'-P energy: -23.026
tors. eta vs tors. theta energy: -41.431
Dist. restrs. and SS energy: 0.218 (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: 5
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -601.879400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.879400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.110099 (E_RNA)
where:
Base-Base interactions energy: -440.952
where: short stacking energy: -177.093
Base-Backbone interact. energy: -0.489
local terms energy: -160.668882
where:
bonds (distance) C4'-P energy: -21.371
bonds (distance) P-C4' energy: -35.361
flat angles C4'-P-C4' energy: -37.146
flat angles P-C4'-P energy: -18.536
tors. eta vs tors. theta energy: -48.255
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -721.790414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.790414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.467784 (E_RNA)
where:
Base-Base interactions energy: -518.948
where: short stacking energy: -204.094
Base-Backbone interact. energy: 0.244
local terms energy: -203.764474
where:
bonds (distance) C4'-P energy: -38.601
bonds (distance) P-C4' energy: -42.687
flat angles C4'-P-C4' energy: -41.188
flat angles P-C4'-P energy: -27.838
tors. eta vs tors. theta energy: -53.451
Dist. restrs. and SS energy: 0.677 (S_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: 189
Temperature: 0.950000
Total energy: -694.484421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.484421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.958915 (E_RNA)
where:
Base-Base interactions energy: -498.342
where: short stacking energy: -199.034
Base-Backbone interact. energy: -1.920
local terms energy: -194.696203
where:
bonds (distance) C4'-P energy: -29.436
bonds (distance) P-C4' energy: -36.291
flat angles C4'-P-C4' energy: -41.870
flat angles P-C4'-P energy: -31.936
tors. eta vs tors. theta energy: -55.163
Dist. restrs. and SS energy: 0.474 (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: 3
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -692.201273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.201273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.363752 (E_RNA)
where:
Base-Base interactions energy: -495.479
where: short stacking energy: -209.350
Base-Backbone interact. energy: -0.177
local terms energy: -196.707780
where:
bonds (distance) C4'-P energy: -33.548
bonds (distance) P-C4' energy: -36.009
flat angles C4'-P-C4' energy: -43.864
flat angles P-C4'-P energy: -29.463
tors. eta vs tors. theta energy: -53.823
Dist. restrs. and SS energy: 0.162 (S_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: 189
Temperature: 1.050000
Total energy: -687.153069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.153069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.680637 (E_RNA)
where:
Base-Base interactions energy: -483.316
where: short stacking energy: -199.338
Base-Backbone interact. energy: -0.992
local terms energy: -203.372400
where:
bonds (distance) C4'-P energy: -34.428
bonds (distance) P-C4' energy: -40.408
flat angles C4'-P-C4' energy: -41.853
flat angles P-C4'-P energy: -28.763
tors. eta vs tors. theta energy: -57.921
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -661.219580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.219580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.294451 (E_RNA)
where:
Base-Base interactions energy: -469.037
where: short stacking energy: -191.720
Base-Backbone interact. energy: 0.133
local terms energy: -192.389783
where:
bonds (distance) C4'-P energy: -35.672
bonds (distance) P-C4' energy: -34.651
flat angles C4'-P-C4' energy: -38.289
flat angles P-C4'-P energy: -29.564
tors. eta vs tors. theta energy: -54.214
Dist. restrs. and SS energy: 0.075 (S_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: 189
Temperature: 1.150000
Total energy: -646.683522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.683522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.072656 (E_RNA)
where:
Base-Base interactions energy: -452.565
where: short stacking energy: -189.858
Base-Backbone interact. energy: -0.419
local terms energy: -194.088511
where:
bonds (distance) C4'-P energy: -37.425
bonds (distance) P-C4' energy: -32.123
flat angles C4'-P-C4' energy: -40.272
flat angles P-C4'-P energy: -30.162
tors. eta vs tors. theta energy: -54.108
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -648.796746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.796746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.364811 (E_RNA)
where:
Base-Base interactions energy: -465.729
where: short stacking energy: -191.619
Base-Backbone interact. energy: -1.019
local terms energy: -182.616534
where:
bonds (distance) C4'-P energy: -31.138
bonds (distance) P-C4' energy: -35.339
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -27.217
tors. eta vs tors. theta energy: -56.271
Dist. restrs. and SS energy: 0.568 (S_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: 189
Temperature: 1.250000
Total energy: -628.889387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.889387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.329459 (E_RNA)
where:
Base-Base interactions energy: -445.641
where: short stacking energy: -179.124
Base-Backbone interact. energy: -0.208
local terms energy: -183.481282
where:
bonds (distance) C4'-P energy: -25.812
bonds (distance) P-C4' energy: -32.675
flat angles C4'-P-C4' energy: -42.648
flat angles P-C4'-P energy: -28.914
tors. eta vs tors. theta energy: -53.432
Dist. restrs. and SS energy: 0.440 (S_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: 189
Temperature: 1.300000
Total energy: -624.461026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.461026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.790945 (E_RNA)
where:
Base-Base interactions energy: -438.246
where: short stacking energy: -186.807
Base-Backbone interact. energy: -0.737
local terms energy: -185.808099
where:
bonds (distance) C4'-P energy: -30.053
bonds (distance) P-C4' energy: -36.536
flat angles C4'-P-C4' energy: -39.739
flat angles P-C4'-P energy: -26.366
tors. eta vs tors. theta energy: -53.114
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -592.131535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.131535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.214730 (E_RNA)
where:
Base-Base interactions energy: -432.755
where: short stacking energy: -171.731
Base-Backbone interact. energy: -0.519
local terms energy: -159.940782
where:
bonds (distance) C4'-P energy: -21.217
bonds (distance) P-C4' energy: -29.724
flat angles C4'-P-C4' energy: -37.346
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -49.217
Dist. restrs. and SS energy: 1.083 (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: 190
Temperature: 0.900000
Total energy: -728.444537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.444537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.765810 (E_RNA)
where:
Base-Base interactions energy: -517.312
where: short stacking energy: -208.032
Base-Backbone interact. energy: -0.436
local terms energy: -211.018463
where:
bonds (distance) C4'-P energy: -38.673
bonds (distance) P-C4' energy: -43.156
flat angles C4'-P-C4' energy: -44.800
flat angles P-C4'-P energy: -28.575
tors. eta vs tors. theta energy: -55.814
Dist. restrs. and SS energy: 0.321 (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: 10
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -700.381453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.381453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.729877 (E_RNA)
where:
Base-Base interactions energy: -501.730
where: short stacking energy: -217.997
Base-Backbone interact. energy: -1.121
local terms energy: -197.878800
where:
bonds (distance) C4'-P energy: -30.061
bonds (distance) P-C4' energy: -36.246
flat angles C4'-P-C4' energy: -42.445
flat angles P-C4'-P energy: -29.255
tors. eta vs tors. theta energy: -59.873
Dist. restrs. and SS energy: 0.348 (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: 3
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -693.240886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.240886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.633021 (E_RNA)
where:
Base-Base interactions energy: -499.064
where: short stacking energy: -207.450
Base-Backbone interact. energy: -0.562
local terms energy: -194.007124
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -33.363
flat angles C4'-P-C4' energy: -46.521
flat angles P-C4'-P energy: -31.919
tors. eta vs tors. theta energy: -51.423
Dist. restrs. and SS energy: 0.392 (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: 7
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -673.889579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.889579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.110643 (E_RNA)
where:
Base-Base interactions energy: -475.866
where: short stacking energy: -196.318
Base-Backbone interact. energy: -0.397
local terms energy: -197.847204
where:
bonds (distance) C4'-P energy: -33.996
bonds (distance) P-C4' energy: -40.446
flat angles C4'-P-C4' energy: -39.904
flat angles P-C4'-P energy: -25.948
tors. eta vs tors. theta energy: -57.553
Dist. restrs. and SS energy: 0.221 (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: 4
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -655.773704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.773704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.312350 (E_RNA)
where:
Base-Base interactions energy: -458.142
where: short stacking energy: -181.323
Base-Backbone interact. energy: 0.144
local terms energy: -198.314292
where:
bonds (distance) C4'-P energy: -41.451
bonds (distance) P-C4' energy: -32.522
flat angles C4'-P-C4' energy: -42.451
flat angles P-C4'-P energy: -29.727
tors. eta vs tors. theta energy: -52.164
Dist. restrs. and SS energy: 0.539 (S_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: 190
Temperature: 1.150000
Total energy: -636.750824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.750824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.194763 (E_RNA)
where:
Base-Base interactions energy: -464.872
where: short stacking energy: -180.645
Base-Backbone interact. energy: 0.522
local terms energy: -172.844862
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -34.472
flat angles C4'-P-C4' energy: -35.622
flat angles P-C4'-P energy: -27.843
tors. eta vs tors. theta energy: -48.211
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -631.311904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.311904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.533240 (E_RNA)
where:
Base-Base interactions energy: -448.020
where: short stacking energy: -184.551
Base-Backbone interact. energy: -0.202
local terms energy: -183.311355
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -38.480
flat angles C4'-P-C4' energy: -41.250
flat angles P-C4'-P energy: -27.553
tors. eta vs tors. theta energy: -49.486
Dist. restrs. and SS energy: 0.221 (S_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: 190
Temperature: 1.250000
Total energy: -639.384396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.384396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.886526 (E_RNA)
where:
Base-Base interactions energy: -466.809
where: short stacking energy: -191.452
Base-Backbone interact. energy: 0.525
local terms energy: -173.602272
where:
bonds (distance) C4'-P energy: -23.028
bonds (distance) P-C4' energy: -33.243
flat angles C4'-P-C4' energy: -38.945
flat angles P-C4'-P energy: -25.277
tors. eta vs tors. theta energy: -53.109
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -608.964837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.964837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.391308 (E_RNA)
where:
Base-Base interactions energy: -428.627
where: short stacking energy: -168.285
Base-Backbone interact. energy: -0.231
local terms energy: -180.533678
where:
bonds (distance) C4'-P energy: -31.606
bonds (distance) P-C4' energy: -29.807
flat angles C4'-P-C4' energy: -43.369
flat angles P-C4'-P energy: -28.214
tors. eta vs tors. theta energy: -47.538
Dist. restrs. and SS energy: 0.426 (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: 1
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -593.935157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.935157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.346933 (E_RNA)
where:
Base-Base interactions energy: -418.678
where: short stacking energy: -165.525
Base-Backbone interact. energy: -0.440
local terms energy: -175.228868
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -26.130
flat angles C4'-P-C4' energy: -43.652
flat angles P-C4'-P energy: -27.411
tors. eta vs tors. theta energy: -50.966
Dist. restrs. and SS energy: 0.412 (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: 8
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -723.956492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.956492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.662164 (E_RNA)
where:
Base-Base interactions energy: -529.048
where: short stacking energy: -218.979
Base-Backbone interact. energy: -1.191
local terms energy: -194.423280
where:
bonds (distance) C4'-P energy: -30.171
bonds (distance) P-C4' energy: -38.674
flat angles C4'-P-C4' energy: -38.725
flat angles P-C4'-P energy: -33.189
tors. eta vs tors. theta energy: -53.664
Dist. restrs. and SS energy: 0.706 (S_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: 191
Temperature: 0.950000
Total energy: -708.248027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.248027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.447776 (E_RNA)
where:
Base-Base interactions energy: -505.326
where: short stacking energy: -204.951
Base-Backbone interact. energy: -0.051
local terms energy: -203.070994
where:
bonds (distance) C4'-P energy: -35.604
bonds (distance) P-C4' energy: -36.694
flat angles C4'-P-C4' energy: -45.953
flat angles P-C4'-P energy: -27.259
tors. eta vs tors. theta energy: -57.561
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -686.360525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.360525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.479387 (E_RNA)
where:
Base-Base interactions energy: -488.900
where: short stacking energy: -200.840
Base-Backbone interact. energy: -0.566
local terms energy: -197.013304
where:
bonds (distance) C4'-P energy: -34.993
bonds (distance) P-C4' energy: -33.740
flat angles C4'-P-C4' energy: -43.884
flat angles P-C4'-P energy: -29.869
tors. eta vs tors. theta energy: -54.528
Dist. restrs. and SS energy: 0.119 (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: 191
Temperature: 1.050000
Total energy: -674.275909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.275909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.711497 (E_RNA)
where:
Base-Base interactions energy: -479.432
where: short stacking energy: -200.487
Base-Backbone interact. energy: -0.279
local terms energy: -195.000093
where:
bonds (distance) C4'-P energy: -34.545
bonds (distance) P-C4' energy: -37.416
flat angles C4'-P-C4' energy: -43.759
flat angles P-C4'-P energy: -26.785
tors. eta vs tors. theta energy: -52.495
Dist. restrs. and SS energy: 0.436 (S_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: 191
Temperature: 1.100000
Total energy: -668.041670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.041670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.252807 (E_RNA)
where:
Base-Base interactions energy: -481.726
where: short stacking energy: -205.776
Base-Backbone interact. energy: -0.354
local terms energy: -186.172491
where:
bonds (distance) C4'-P energy: -29.838
bonds (distance) P-C4' energy: -37.809
flat angles C4'-P-C4' energy: -35.990
flat angles P-C4'-P energy: -25.067
tors. eta vs tors. theta energy: -57.469
Dist. restrs. and SS energy: 0.211 (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: 2
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -648.656963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.656963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.108880 (E_RNA)
where:
Base-Base interactions energy: -475.211
where: short stacking energy: -201.087
Base-Backbone interact. energy: -1.447
local terms energy: -172.451585
where:
bonds (distance) C4'-P energy: -21.947
bonds (distance) P-C4' energy: -36.503
flat angles C4'-P-C4' energy: -35.939
flat angles P-C4'-P energy: -29.298
tors. eta vs tors. theta energy: -48.765
Dist. restrs. and SS energy: 0.452 (S_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: 191
Temperature: 1.200000
Total energy: -632.320983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.320983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.085221 (E_RNA)
where:
Base-Base interactions energy: -459.671
where: short stacking energy: -191.618
Base-Backbone interact. energy: 0.387
local terms energy: -173.801813
where:
bonds (distance) C4'-P energy: -35.777
bonds (distance) P-C4' energy: -30.219
flat angles C4'-P-C4' energy: -37.475
flat angles P-C4'-P energy: -25.363
tors. eta vs tors. theta energy: -44.969
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -628.836270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.836270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.574737 (E_RNA)
where:
Base-Base interactions energy: -449.756
where: short stacking energy: -179.793
Base-Backbone interact. energy: -2.530
local terms energy: -177.289085
where:
bonds (distance) C4'-P energy: -36.108
bonds (distance) P-C4' energy: -27.466
flat angles C4'-P-C4' energy: -34.620
flat angles P-C4'-P energy: -23.243
tors. eta vs tors. theta energy: -55.853
Dist. restrs. and SS energy: 0.738 (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: 5
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -623.635128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.635128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.345353 (E_RNA)
where:
Base-Base interactions energy: -464.313
where: short stacking energy: -196.684
Base-Backbone interact. energy: -0.391
local terms energy: -159.641176
where:
bonds (distance) C4'-P energy: -29.216
bonds (distance) P-C4' energy: -29.745
flat angles C4'-P-C4' energy: -33.382
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -45.206
Dist. restrs. and SS energy: 0.710 (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: 1
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -602.603414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.603414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.988044 (E_RNA)
where:
Base-Base interactions energy: -435.871
where: short stacking energy: -180.254
Base-Backbone interact. energy: -0.508
local terms energy: -166.608483
where:
bonds (distance) C4'-P energy: -21.752
bonds (distance) P-C4' energy: -35.245
flat angles C4'-P-C4' energy: -39.089
flat angles P-C4'-P energy: -25.809
tors. eta vs tors. theta energy: -44.714
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -724.159449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.159449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.400486 (E_RNA)
where:
Base-Base interactions energy: -513.152
where: short stacking energy: -217.258
Base-Backbone interact. energy: -0.347
local terms energy: -210.901739
where:
bonds (distance) C4'-P energy: -35.272
bonds (distance) P-C4' energy: -38.827
flat angles C4'-P-C4' energy: -45.464
flat angles P-C4'-P energy: -33.515
tors. eta vs tors. theta energy: -57.824
Dist. restrs. and SS energy: 0.241 (S_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: 192
Temperature: 0.950000
Total energy: -698.891408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.891408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.042995 (E_RNA)
where:
Base-Base interactions energy: -498.010
where: short stacking energy: -211.042
Base-Backbone interact. energy: -0.309
local terms energy: -200.723677
where:
bonds (distance) C4'-P energy: -32.230
bonds (distance) P-C4' energy: -38.234
flat angles C4'-P-C4' energy: -40.843
flat angles P-C4'-P energy: -30.021
tors. eta vs tors. theta energy: -59.395
Dist. restrs. and SS energy: 0.152 (S_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: 192
Temperature: 1.000000
Total energy: -692.131819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.131819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.520477 (E_RNA)
where:
Base-Base interactions energy: -493.043
where: short stacking energy: -200.193
Base-Backbone interact. energy: -1.323
local terms energy: -198.154573
where:
bonds (distance) C4'-P energy: -38.218
bonds (distance) P-C4' energy: -41.074
flat angles C4'-P-C4' energy: -40.040
flat angles P-C4'-P energy: -20.723
tors. eta vs tors. theta energy: -58.100
Dist. restrs. and SS energy: 0.389 (S_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: 192
Temperature: 1.050000
Total energy: -675.375277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.375277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.298293 (E_RNA)
where:
Base-Base interactions energy: -477.673
where: short stacking energy: -203.677
Base-Backbone interact. energy: -0.809
local terms energy: -200.816229
where:
bonds (distance) C4'-P energy: -38.540
bonds (distance) P-C4' energy: -34.620
flat angles C4'-P-C4' energy: -39.085
flat angles P-C4'-P energy: -26.660
tors. eta vs tors. theta energy: -61.911
Dist. restrs. and SS energy: 3.923 (S_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: 192
Temperature: 1.100000
Total energy: -671.875766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.875766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.313096 (E_RNA)
where:
Base-Base interactions energy: -477.061
where: short stacking energy: -200.170
Base-Backbone interact. energy: -0.479
local terms energy: -194.772308
where:
bonds (distance) C4'-P energy: -35.851
bonds (distance) P-C4' energy: -36.696
flat angles C4'-P-C4' energy: -37.894
flat angles P-C4'-P energy: -26.437
tors. eta vs tors. theta energy: -57.894
Dist. restrs. and SS energy: 0.437 (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: 4
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -660.204640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.204640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.492623 (E_RNA)
where:
Base-Base interactions energy: -459.581
where: short stacking energy: -184.622
Base-Backbone interact. energy: -0.155
local terms energy: -200.756989
where:
bonds (distance) C4'-P energy: -38.905
bonds (distance) P-C4' energy: -39.609
flat angles C4'-P-C4' energy: -38.857
flat angles P-C4'-P energy: -26.331
tors. eta vs tors. theta energy: -57.056
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -655.176403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.176403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.730355 (E_RNA)
where:
Base-Base interactions energy: -457.536
where: short stacking energy: -199.602
Base-Backbone interact. energy: -0.011
local terms energy: -198.183153
where:
bonds (distance) C4'-P energy: -33.601
bonds (distance) P-C4' energy: -39.453
flat angles C4'-P-C4' energy: -42.001
flat angles P-C4'-P energy: -25.404
tors. eta vs tors. theta energy: -57.725
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -634.374466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.374466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.925320 (E_RNA)
where:
Base-Base interactions energy: -447.229
where: short stacking energy: -188.391
Base-Backbone interact. energy: -0.468
local terms energy: -187.227934
where:
bonds (distance) C4'-P energy: -35.440
bonds (distance) P-C4' energy: -34.857
flat angles C4'-P-C4' energy: -43.049
flat angles P-C4'-P energy: -26.247
tors. eta vs tors. theta energy: -47.635
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -612.296194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.296194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.645990 (E_RNA)
where:
Base-Base interactions energy: -447.719
where: short stacking energy: -171.697
Base-Backbone interact. energy: 2.165
local terms energy: -167.091839
where:
bonds (distance) C4'-P energy: -30.533
bonds (distance) P-C4' energy: -26.041
flat angles C4'-P-C4' energy: -37.504
flat angles P-C4'-P energy: -29.719
tors. eta vs tors. theta energy: -43.295
Dist. restrs. and SS energy: 0.350 (S_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: 192
Temperature: 1.350000
Total energy: -611.796050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.796050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.739425 (E_RNA)
where:
Base-Base interactions energy: -450.801
where: short stacking energy: -183.364
Base-Backbone interact. energy: 0.359
local terms energy: -162.297131
where:
bonds (distance) C4'-P energy: -28.303
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -30.567
flat angles P-C4'-P energy: -26.953
tors. eta vs tors. theta energy: -50.180
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -721.635217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.635217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.907074 (E_RNA)
where:
Base-Base interactions energy: -520.167
where: short stacking energy: -209.606
Base-Backbone interact. energy: -0.671
local terms energy: -201.069377
where:
bonds (distance) C4'-P energy: -32.214
bonds (distance) P-C4' energy: -34.399
flat angles C4'-P-C4' energy: -42.953
flat angles P-C4'-P energy: -35.470
tors. eta vs tors. theta energy: -56.033
Dist. restrs. and SS energy: 0.272 (S_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: 193
Temperature: 0.950000
Total energy: -703.557723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.557723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.980576 (E_RNA)
where:
Base-Base interactions energy: -501.180
where: short stacking energy: -212.491
Base-Backbone interact. energy: -0.538
local terms energy: -202.261715
where:
bonds (distance) C4'-P energy: -33.325
bonds (distance) P-C4' energy: -37.393
flat angles C4'-P-C4' energy: -38.041
flat angles P-C4'-P energy: -30.589
tors. eta vs tors. theta energy: -62.914
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -706.832994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.832994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.015993 (E_RNA)
where:
Base-Base interactions energy: -507.021
where: short stacking energy: -208.872
Base-Backbone interact. energy: 1.312
local terms energy: -201.306783
where:
bonds (distance) C4'-P energy: -39.830
bonds (distance) P-C4' energy: -37.021
flat angles C4'-P-C4' energy: -40.426
flat angles P-C4'-P energy: -26.395
tors. eta vs tors. theta energy: -57.634
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -669.712606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.712606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.111728 (E_RNA)
where:
Base-Base interactions energy: -481.576
where: short stacking energy: -193.555
Base-Backbone interact. energy: 2.977
local terms energy: -191.512623
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -36.837
flat angles C4'-P-C4' energy: -40.122
flat angles P-C4'-P energy: -32.128
tors. eta vs tors. theta energy: -54.576
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -660.302748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.302748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.522695 (E_RNA)
where:
Base-Base interactions energy: -466.066
where: short stacking energy: -194.693
Base-Backbone interact. energy: -0.583
local terms energy: -195.873579
where:
bonds (distance) C4'-P energy: -33.210
bonds (distance) P-C4' energy: -33.241
flat angles C4'-P-C4' energy: -40.610
flat angles P-C4'-P energy: -30.251
tors. eta vs tors. theta energy: -58.562
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -661.195986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.195986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.559154 (E_RNA)
where:
Base-Base interactions energy: -464.298
where: short stacking energy: -180.008
Base-Backbone interact. energy: -0.451
local terms energy: -196.809502
where:
bonds (distance) C4'-P energy: -39.283
bonds (distance) P-C4' energy: -36.763
flat angles C4'-P-C4' energy: -38.164
flat angles P-C4'-P energy: -27.324
tors. eta vs tors. theta energy: -55.276
Dist. restrs. and SS energy: 0.363 (S_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: 193
Temperature: 1.200000
Total energy: -641.577315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.577315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.234715 (E_RNA)
where:
Base-Base interactions energy: -462.748
where: short stacking energy: -198.561
Base-Backbone interact. energy: -0.312
local terms energy: -179.174580
where:
bonds (distance) C4'-P energy: -27.336
bonds (distance) P-C4' energy: -34.291
flat angles C4'-P-C4' energy: -40.875
flat angles P-C4'-P energy: -22.388
tors. eta vs tors. theta energy: -54.284
Dist. restrs. and SS energy: 0.657 (S_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: 193
Temperature: 1.250000
Total energy: -628.817149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.817149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.033959 (E_RNA)
where:
Base-Base interactions energy: -458.305
where: short stacking energy: -188.716
Base-Backbone interact. energy: -0.244
local terms energy: -170.485060
where:
bonds (distance) C4'-P energy: -34.245
bonds (distance) P-C4' energy: -23.621
flat angles C4'-P-C4' energy: -35.646
flat angles P-C4'-P energy: -26.790
tors. eta vs tors. theta energy: -50.183
Dist. restrs. and SS energy: 0.217 (S_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: 193
Temperature: 1.300000
Total energy: -619.760545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.760545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.399051 (E_RNA)
where:
Base-Base interactions energy: -443.611
where: short stacking energy: -172.841
Base-Backbone interact. energy: -0.768
local terms energy: -176.019276
where:
bonds (distance) C4'-P energy: -28.654
bonds (distance) P-C4' energy: -34.968
flat angles C4'-P-C4' energy: -38.489
flat angles P-C4'-P energy: -27.342
tors. eta vs tors. theta energy: -46.567
Dist. restrs. and SS energy: 0.639 (S_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: 193
Temperature: 1.350000
Total energy: -594.299108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.299108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.192553 (E_RNA)
where:
Base-Base interactions energy: -435.072
where: short stacking energy: -175.293
Base-Backbone interact. energy: -0.229
local terms energy: -159.891097
where:
bonds (distance) C4'-P energy: -35.214
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -33.637
flat angles P-C4'-P energy: -23.901
tors. eta vs tors. theta energy: -42.687
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -723.325155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.325155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.551533 (E_RNA)
where:
Base-Base interactions energy: -514.490
where: short stacking energy: -210.142
Base-Backbone interact. energy: -0.299
local terms energy: -208.762747
where:
bonds (distance) C4'-P energy: -38.407
bonds (distance) P-C4' energy: -38.011
flat angles C4'-P-C4' energy: -44.076
flat angles P-C4'-P energy: -31.759
tors. eta vs tors. theta energy: -56.509
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -714.407277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.407277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.889087 (E_RNA)
where:
Base-Base interactions energy: -502.136
where: short stacking energy: -197.666
Base-Backbone interact. energy: -0.162
local terms energy: -212.591840
where:
bonds (distance) C4'-P energy: -41.460
bonds (distance) P-C4' energy: -42.324
flat angles C4'-P-C4' energy: -40.903
flat angles P-C4'-P energy: -32.726
tors. eta vs tors. theta energy: -55.180
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -695.362849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.362849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.993524 (E_RNA)
where:
Base-Base interactions energy: -497.402
where: short stacking energy: -203.975
Base-Backbone interact. energy: -0.248
local terms energy: -198.343527
where:
bonds (distance) C4'-P energy: -40.433
bonds (distance) P-C4' energy: -34.280
flat angles C4'-P-C4' energy: -40.908
flat angles P-C4'-P energy: -25.800
tors. eta vs tors. theta energy: -56.923
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -671.061574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.061574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.704084 (E_RNA)
where:
Base-Base interactions energy: -481.088
where: short stacking energy: -193.096
Base-Backbone interact. energy: -0.342
local terms energy: -190.273788
where:
bonds (distance) C4'-P energy: -28.313
bonds (distance) P-C4' energy: -32.058
flat angles C4'-P-C4' energy: -41.298
flat angles P-C4'-P energy: -32.062
tors. eta vs tors. theta energy: -56.542
Dist. restrs. and SS energy: 0.643 (S_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: 194
Temperature: 1.100000
Total energy: -662.626969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.626969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.636498 (E_RNA)
where:
Base-Base interactions energy: -470.160
where: short stacking energy: -205.018
Base-Backbone interact. energy: -0.653
local terms energy: -192.823152
where:
bonds (distance) C4'-P energy: -35.033
bonds (distance) P-C4' energy: -35.803
flat angles C4'-P-C4' energy: -39.135
flat angles P-C4'-P energy: -26.494
tors. eta vs tors. theta energy: -56.359
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -650.720813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.720813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.108745 (E_RNA)
where:
Base-Base interactions energy: -465.126
where: short stacking energy: -198.200
Base-Backbone interact. energy: -0.854
local terms energy: -185.129147
where:
bonds (distance) C4'-P energy: -36.835
bonds (distance) P-C4' energy: -29.735
flat angles C4'-P-C4' energy: -36.810
flat angles P-C4'-P energy: -29.305
tors. eta vs tors. theta energy: -52.445
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -625.865476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.865476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.267531 (E_RNA)
where:
Base-Base interactions energy: -440.779
where: short stacking energy: -174.324
Base-Backbone interact. energy: -0.137
local terms energy: -185.351038
where:
bonds (distance) C4'-P energy: -33.766
bonds (distance) P-C4' energy: -39.801
flat angles C4'-P-C4' energy: -34.616
flat angles P-C4'-P energy: -28.780
tors. eta vs tors. theta energy: -48.389
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -624.925203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.925203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.483138 (E_RNA)
where:
Base-Base interactions energy: -451.056
where: short stacking energy: -188.215
Base-Backbone interact. energy: -0.468
local terms energy: -173.958702
where:
bonds (distance) C4'-P energy: -32.122
bonds (distance) P-C4' energy: -24.073
flat angles C4'-P-C4' energy: -44.134
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -51.547
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -612.636613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.636613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.064739 (E_RNA)
where:
Base-Base interactions energy: -438.072
where: short stacking energy: -178.548
Base-Backbone interact. energy: -1.266
local terms energy: -173.726462
where:
bonds (distance) C4'-P energy: -28.230
bonds (distance) P-C4' energy: -36.626
flat angles C4'-P-C4' energy: -37.306
flat angles P-C4'-P energy: -22.021
tors. eta vs tors. theta energy: -49.543
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -605.011474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.011474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.303414 (E_RNA)
where:
Base-Base interactions energy: -423.449
where: short stacking energy: -170.672
Base-Backbone interact. energy: -0.487
local terms energy: -181.367031
where:
bonds (distance) C4'-P energy: -34.955
bonds (distance) P-C4' energy: -38.159
flat angles C4'-P-C4' energy: -40.033
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -45.726
Dist. restrs. and SS energy: 0.292 (S_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: 195
Temperature: 0.900000
Total energy: -722.389566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.389566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.538550 (E_RNA)
where:
Base-Base interactions energy: -516.147
where: short stacking energy: -210.298
Base-Backbone interact. energy: -0.720
local terms energy: -205.671749
where:
bonds (distance) C4'-P energy: -36.375
bonds (distance) P-C4' energy: -37.186
flat angles C4'-P-C4' energy: -40.576
flat angles P-C4'-P energy: -32.922
tors. eta vs tors. theta energy: -58.613
Dist. restrs. and SS energy: 0.149 (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: 195
Temperature: 0.950000
Total energy: -710.639210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.639210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.220797 (E_RNA)
where:
Base-Base interactions energy: -509.697
where: short stacking energy: -209.576
Base-Backbone interact. energy: -0.665
local terms energy: -200.858388
where:
bonds (distance) C4'-P energy: -35.113
bonds (distance) P-C4' energy: -38.406
flat angles C4'-P-C4' energy: -44.028
flat angles P-C4'-P energy: -29.438
tors. eta vs tors. theta energy: -53.873
Dist. restrs. and SS energy: 0.582 (S_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: 195
Temperature: 1.000000
Total energy: -700.931068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.931068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.235133 (E_RNA)
where:
Base-Base interactions energy: -496.700
where: short stacking energy: -202.913
Base-Backbone interact. energy: -0.313
local terms energy: -204.222221
where:
bonds (distance) C4'-P energy: -39.395
bonds (distance) P-C4' energy: -41.903
flat angles C4'-P-C4' energy: -37.564
flat angles P-C4'-P energy: -30.084
tors. eta vs tors. theta energy: -55.275
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -684.912089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.912089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.720415 (E_RNA)
where:
Base-Base interactions energy: -492.154
where: short stacking energy: -212.080
Base-Backbone interact. energy: -0.428
local terms energy: -193.138937
where:
bonds (distance) C4'-P energy: -31.111
bonds (distance) P-C4' energy: -29.128
flat angles C4'-P-C4' energy: -44.798
flat angles P-C4'-P energy: -28.185
tors. eta vs tors. theta energy: -59.916
Dist. restrs. and SS energy: 0.808 (S_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: 195
Temperature: 1.100000
Total energy: -666.100432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.100432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.638391 (E_RNA)
where:
Base-Base interactions energy: -476.361
where: short stacking energy: -197.004
Base-Backbone interact. energy: -1.178
local terms energy: -189.100222
where:
bonds (distance) C4'-P energy: -33.436
bonds (distance) P-C4' energy: -35.552
flat angles C4'-P-C4' energy: -38.209
flat angles P-C4'-P energy: -28.955
tors. eta vs tors. theta energy: -52.948
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -646.626690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.626690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.249495 (E_RNA)
where:
Base-Base interactions energy: -451.747
where: short stacking energy: -187.516
Base-Backbone interact. energy: -0.911
local terms energy: -194.592428
where:
bonds (distance) C4'-P energy: -32.973
bonds (distance) P-C4' energy: -37.851
flat angles C4'-P-C4' energy: -40.732
flat angles P-C4'-P energy: -25.823
tors. eta vs tors. theta energy: -57.214
Dist. restrs. and SS energy: 0.623 (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: 195
Temperature: 1.200000
Total energy: -650.496700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.496700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.733593 (E_RNA)
where:
Base-Base interactions energy: -463.183
where: short stacking energy: -190.724
Base-Backbone interact. energy: -0.008
local terms energy: -187.542582
where:
bonds (distance) C4'-P energy: -29.951
bonds (distance) P-C4' energy: -34.958
flat angles C4'-P-C4' energy: -36.205
flat angles P-C4'-P energy: -29.862
tors. eta vs tors. theta energy: -56.567
Dist. restrs. and SS energy: 0.237 (S_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: 195
Temperature: 1.250000
Total energy: -622.824197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.824197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.425289 (E_RNA)
where:
Base-Base interactions energy: -450.072
where: short stacking energy: -183.600
Base-Backbone interact. energy: -0.722
local terms energy: -172.630866
where:
bonds (distance) C4'-P energy: -31.387
bonds (distance) P-C4' energy: -33.282
flat angles C4'-P-C4' energy: -34.789
flat angles P-C4'-P energy: -26.418
tors. eta vs tors. theta energy: -46.755
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -610.536921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.536921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.757880 (E_RNA)
where:
Base-Base interactions energy: -434.949
where: short stacking energy: -171.564
Base-Backbone interact. energy: -0.786
local terms energy: -175.022775
where:
bonds (distance) C4'-P energy: -30.830
bonds (distance) P-C4' energy: -36.107
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -27.264
tors. eta vs tors. theta energy: -46.892
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -603.720860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.720860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.333501 (E_RNA)
where:
Base-Base interactions energy: -438.757
where: short stacking energy: -174.229
Base-Backbone interact. energy: -0.269
local terms energy: -165.307275
where:
bonds (distance) C4'-P energy: -24.155
bonds (distance) P-C4' energy: -24.607
flat angles C4'-P-C4' energy: -41.292
flat angles P-C4'-P energy: -24.936
tors. eta vs tors. theta energy: -50.318
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -714.250345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.250345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.492500 (E_RNA)
where:
Base-Base interactions energy: -496.080
where: short stacking energy: -216.052
Base-Backbone interact. energy: -0.075
local terms energy: -218.337508
where:
bonds (distance) C4'-P energy: -42.633
bonds (distance) P-C4' energy: -38.000
flat angles C4'-P-C4' energy: -40.685
flat angles P-C4'-P energy: -34.935
tors. eta vs tors. theta energy: -62.086
Dist. restrs. and SS energy: 0.242 (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: 8
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -708.051386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.051386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.557532 (E_RNA)
where:
Base-Base interactions energy: -511.250
where: short stacking energy: -199.581
Base-Backbone interact. energy: -0.217
local terms energy: -197.090211
where:
bonds (distance) C4'-P energy: -23.814
bonds (distance) P-C4' energy: -43.678
flat angles C4'-P-C4' energy: -44.400
flat angles P-C4'-P energy: -30.196
tors. eta vs tors. theta energy: -55.002
Dist. restrs. and SS energy: 0.506 (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: 2
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -682.871033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.871033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.111228 (E_RNA)
where:
Base-Base interactions energy: -483.502
where: short stacking energy: -199.078
Base-Backbone interact. energy: -0.962
local terms energy: -198.647164
where:
bonds (distance) C4'-P energy: -34.456
bonds (distance) P-C4' energy: -38.260
flat angles C4'-P-C4' energy: -40.594
flat angles P-C4'-P energy: -33.129
tors. eta vs tors. theta energy: -52.209
Dist. restrs. and SS energy: 0.240 (S_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: 196
Temperature: 1.050000
Total energy: -686.413171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.413171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.872418 (E_RNA)
where:
Base-Base interactions energy: -488.076
where: short stacking energy: -202.745
Base-Backbone interact. energy: -1.112
local terms energy: -197.684353
where:
bonds (distance) C4'-P energy: -31.946
bonds (distance) P-C4' energy: -39.747
flat angles C4'-P-C4' energy: -45.132
flat angles P-C4'-P energy: -24.779
tors. eta vs tors. theta energy: -56.081
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -666.478232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.478232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.924610 (E_RNA)
where:
Base-Base interactions energy: -463.345
where: short stacking energy: -189.307
Base-Backbone interact. energy: -0.509
local terms energy: -203.069856
where:
bonds (distance) C4'-P energy: -39.047
bonds (distance) P-C4' energy: -36.795
flat angles C4'-P-C4' energy: -42.242
flat angles P-C4'-P energy: -31.751
tors. eta vs tors. theta energy: -53.235
Dist. restrs. and SS energy: 0.446 (S_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: 196
Temperature: 1.150000
Total energy: -666.368721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.368721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.613276 (E_RNA)
where:
Base-Base interactions energy: -478.154
where: short stacking energy: -194.528
Base-Backbone interact. energy: -0.566
local terms energy: -187.893713
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -34.705
flat angles C4'-P-C4' energy: -40.885
flat angles P-C4'-P energy: -32.817
tors. eta vs tors. theta energy: -52.074
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -648.556341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.556341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.988419 (E_RNA)
where:
Base-Base interactions energy: -470.418
where: short stacking energy: -194.686
Base-Backbone interact. energy: -0.132
local terms energy: -178.438214
where:
bonds (distance) C4'-P energy: -28.699
bonds (distance) P-C4' energy: -33.922
flat angles C4'-P-C4' energy: -36.705
flat angles P-C4'-P energy: -26.824
tors. eta vs tors. theta energy: -52.288
Dist. restrs. and SS energy: 0.432 (S_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: 196
Temperature: 1.250000
Total energy: -619.837225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.837225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.606068 (E_RNA)
where:
Base-Base interactions energy: -442.754
where: short stacking energy: -176.664
Base-Backbone interact. energy: -0.748
local terms energy: -177.104140
where:
bonds (distance) C4'-P energy: -29.770
bonds (distance) P-C4' energy: -37.720
flat angles C4'-P-C4' energy: -41.099
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -44.729
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -610.161586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.161586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.845039 (E_RNA)
where:
Base-Base interactions energy: -433.374
where: short stacking energy: -177.190
Base-Backbone interact. energy: -0.153
local terms energy: -177.317877
where:
bonds (distance) C4'-P energy: -29.556
bonds (distance) P-C4' energy: -32.630
flat angles C4'-P-C4' energy: -34.077
flat angles P-C4'-P energy: -26.728
tors. eta vs tors. theta energy: -54.327
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -600.220833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.220833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.541105 (E_RNA)
where:
Base-Base interactions energy: -431.050
where: short stacking energy: -173.153
Base-Backbone interact. energy: -0.127
local terms energy: -169.364744
where:
bonds (distance) C4'-P energy: -30.965
bonds (distance) P-C4' energy: -33.750
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -19.366
tors. eta vs tors. theta energy: -54.506
Dist. restrs. and SS energy: 0.320 (S_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: 197
Temperature: 0.900000
Total energy: -719.505815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.505815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.797073 (E_RNA)
where:
Base-Base interactions energy: -505.274
where: short stacking energy: -215.823
Base-Backbone interact. energy: -0.654
local terms energy: -213.869432
where:
bonds (distance) C4'-P energy: -39.387
bonds (distance) P-C4' energy: -38.188
flat angles C4'-P-C4' energy: -46.482
flat angles P-C4'-P energy: -29.697
tors. eta vs tors. theta energy: -60.116
Dist. restrs. and SS energy: 0.291 (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: 197
Temperature: 0.950000
Total energy: -705.093488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.093488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.248942 (E_RNA)
where:
Base-Base interactions energy: -503.535
where: short stacking energy: -200.633
Base-Backbone interact. energy: 0.049
local terms energy: -201.762991
where:
bonds (distance) C4'-P energy: -37.073
bonds (distance) P-C4' energy: -37.335
flat angles C4'-P-C4' energy: -40.003
flat angles P-C4'-P energy: -30.325
tors. eta vs tors. theta energy: -57.026
Dist. restrs. and SS energy: 0.155 (S_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: 197
Temperature: 1.000000
Total energy: -690.636252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.636252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.232458 (E_RNA)
where:
Base-Base interactions energy: -489.273
where: short stacking energy: -196.956
Base-Backbone interact. energy: -0.194
local terms energy: -201.764902
where:
bonds (distance) C4'-P energy: -38.815
bonds (distance) P-C4' energy: -36.381
flat angles C4'-P-C4' energy: -41.241
flat angles P-C4'-P energy: -28.723
tors. eta vs tors. theta energy: -56.606
Dist. restrs. and SS energy: 0.596 (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: 3
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -693.778242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.778242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.046126 (E_RNA)
where:
Base-Base interactions energy: -502.075
where: short stacking energy: -214.386
Base-Backbone interact. energy: -1.327
local terms energy: -190.644523
where:
bonds (distance) C4'-P energy: -32.327
bonds (distance) P-C4' energy: -37.348
flat angles C4'-P-C4' energy: -38.906
flat angles P-C4'-P energy: -23.762
tors. eta vs tors. theta energy: -58.302
Dist. restrs. and SS energy: 0.268 (S_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: 197
Temperature: 1.100000
Total energy: -658.924228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.924228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.201468 (E_RNA)
where:
Base-Base interactions energy: -481.098
where: short stacking energy: -194.467
Base-Backbone interact. energy: -0.090
local terms energy: -178.013951
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -33.771
flat angles C4'-P-C4' energy: -44.933
flat angles P-C4'-P energy: -25.374
tors. eta vs tors. theta energy: -45.242
Dist. restrs. and SS energy: 0.277 (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: 7
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -654.127363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.127363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.803423 (E_RNA)
where:
Base-Base interactions energy: -472.431
where: short stacking energy: -197.036
Base-Backbone interact. energy: 0.115
local terms energy: -182.488150
where:
bonds (distance) C4'-P energy: -27.023
bonds (distance) P-C4' energy: -32.891
flat angles C4'-P-C4' energy: -42.517
flat angles P-C4'-P energy: -25.526
tors. eta vs tors. theta energy: -54.530
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -641.304282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.304282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.942782 (E_RNA)
where:
Base-Base interactions energy: -468.308
where: short stacking energy: -189.499
Base-Backbone interact. energy: -0.433
local terms energy: -173.201663
where:
bonds (distance) C4'-P energy: -30.744
bonds (distance) P-C4' energy: -26.147
flat angles C4'-P-C4' energy: -34.343
flat angles P-C4'-P energy: -28.567
tors. eta vs tors. theta energy: -53.401
Dist. restrs. and SS energy: 0.638 (S_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: 197
Temperature: 1.250000
Total energy: -626.132425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.132425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.739920 (E_RNA)
where:
Base-Base interactions energy: -442.635
where: short stacking energy: -185.919
Base-Backbone interact. energy: -0.872
local terms energy: -183.232850
where:
bonds (distance) C4'-P energy: -31.300
bonds (distance) P-C4' energy: -34.167
flat angles C4'-P-C4' energy: -38.178
flat angles P-C4'-P energy: -26.995
tors. eta vs tors. theta energy: -52.593
Dist. restrs. and SS energy: 0.607 (S_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: 197
Temperature: 1.300000
Total energy: -627.335448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.335448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.875187 (E_RNA)
where:
Base-Base interactions energy: -450.601
where: short stacking energy: -183.619
Base-Backbone interact. energy: -0.161
local terms energy: -177.113597
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -40.521
flat angles P-C4'-P energy: -28.752
tors. eta vs tors. theta energy: -52.447
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -590.764419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.764419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.426935 (E_RNA)
where:
Base-Base interactions energy: -423.940
where: short stacking energy: -169.055
Base-Backbone interact. energy: -0.389
local terms energy: -167.097930
where:
bonds (distance) C4'-P energy: -29.665
bonds (distance) P-C4' energy: -34.766
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -20.337
tors. eta vs tors. theta energy: -49.904
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -727.857770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.857770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.249148 (E_RNA)
where:
Base-Base interactions energy: -526.241
where: short stacking energy: -218.320
Base-Backbone interact. energy: -0.388
local terms energy: -201.620715
where:
bonds (distance) C4'-P energy: -40.878
bonds (distance) P-C4' energy: -31.025
flat angles C4'-P-C4' energy: -47.115
flat angles P-C4'-P energy: -26.154
tors. eta vs tors. theta energy: -56.449
Dist. restrs. and SS energy: 0.391 (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: 10
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -701.457780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.457780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.650384 (E_RNA)
where:
Base-Base interactions energy: -489.723
where: short stacking energy: -205.585
Base-Backbone interact. energy: -0.556
local terms energy: -211.371663
where:
bonds (distance) C4'-P energy: -39.283
bonds (distance) P-C4' energy: -37.622
flat angles C4'-P-C4' energy: -44.834
flat angles P-C4'-P energy: -30.787
tors. eta vs tors. theta energy: -58.846
Dist. restrs. and SS energy: 0.193 (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: 2
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -694.810227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.810227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.173961 (E_RNA)
where:
Base-Base interactions energy: -497.638
where: short stacking energy: -209.663
Base-Backbone interact. energy: -0.445
local terms energy: -197.091015
where:
bonds (distance) C4'-P energy: -36.900
bonds (distance) P-C4' energy: -34.113
flat angles C4'-P-C4' energy: -38.139
flat angles P-C4'-P energy: -31.220
tors. eta vs tors. theta energy: -56.719
Dist. restrs. and SS energy: 0.364 (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: 3
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -682.866978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.866978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.229646 (E_RNA)
where:
Base-Base interactions energy: -489.091
where: short stacking energy: -204.674
Base-Backbone interact. energy: -0.371
local terms energy: -193.767212
where:
bonds (distance) C4'-P energy: -39.024
bonds (distance) P-C4' energy: -32.148
flat angles C4'-P-C4' energy: -39.773
flat angles P-C4'-P energy: -29.754
tors. eta vs tors. theta energy: -53.068
Dist. restrs. and SS energy: 0.363 (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: 7
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -662.130924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.130924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.767087 (E_RNA)
where:
Base-Base interactions energy: -473.247
where: short stacking energy: -196.893
Base-Backbone interact. energy: -0.945
local terms energy: -188.574971
where:
bonds (distance) C4'-P energy: -30.058
bonds (distance) P-C4' energy: -36.722
flat angles C4'-P-C4' energy: -40.580
flat angles P-C4'-P energy: -29.262
tors. eta vs tors. theta energy: -51.953
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -644.976971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.976971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.330368 (E_RNA)
where:
Base-Base interactions energy: -462.437
where: short stacking energy: -191.818
Base-Backbone interact. energy: -0.041
local terms energy: -182.852587
where:
bonds (distance) C4'-P energy: -36.354
bonds (distance) P-C4' energy: -32.442
flat angles C4'-P-C4' energy: -42.026
flat angles P-C4'-P energy: -23.060
tors. eta vs tors. theta energy: -48.971
Dist. restrs. and SS energy: 0.353 (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: 1
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -636.496840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.496840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.930856 (E_RNA)
where:
Base-Base interactions energy: -465.889
where: short stacking energy: -185.497
Base-Backbone interact. energy: 0.833
local terms energy: -171.875041
where:
bonds (distance) C4'-P energy: -28.181
bonds (distance) P-C4' energy: -34.027
flat angles C4'-P-C4' energy: -31.834
flat angles P-C4'-P energy: -26.489
tors. eta vs tors. theta energy: -51.345
Dist. restrs. and SS energy: 0.434 (S_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: 198
Temperature: 1.250000
Total energy: -648.516454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.516454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.756028 (E_RNA)
where:
Base-Base interactions energy: -461.560
where: short stacking energy: -197.570
Base-Backbone interact. energy: -0.101
local terms energy: -187.094655
where:
bonds (distance) C4'-P energy: -27.327
bonds (distance) P-C4' energy: -29.642
flat angles C4'-P-C4' energy: -39.143
flat angles P-C4'-P energy: -33.971
tors. eta vs tors. theta energy: -57.012
Dist. restrs. and SS energy: 0.240 (S_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: 198
Temperature: 1.300000
Total energy: -637.205652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.205652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.781344 (E_RNA)
where:
Base-Base interactions energy: -450.034
where: short stacking energy: -196.547
Base-Backbone interact. energy: -0.651
local terms energy: -187.097019
where:
bonds (distance) C4'-P energy: -29.406
bonds (distance) P-C4' energy: -31.437
flat angles C4'-P-C4' energy: -46.506
flat angles P-C4'-P energy: -27.851
tors. eta vs tors. theta energy: -51.897
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -607.987101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.987101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.278824 (E_RNA)
where:
Base-Base interactions energy: -428.172
where: short stacking energy: -161.610
Base-Backbone interact. energy: -0.471
local terms energy: -179.635883
where:
bonds (distance) C4'-P energy: -39.517
bonds (distance) P-C4' energy: -36.816
flat angles C4'-P-C4' energy: -33.829
flat angles P-C4'-P energy: -24.026
tors. eta vs tors. theta energy: -45.449
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -719.641404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.641404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.267102 (E_RNA)
where:
Base-Base interactions energy: -524.671
where: short stacking energy: -213.006
Base-Backbone interact. energy: -0.075
local terms energy: -195.521719
where:
bonds (distance) C4'-P energy: -35.442
bonds (distance) P-C4' energy: -37.487
flat angles C4'-P-C4' energy: -41.088
flat angles P-C4'-P energy: -25.581
tors. eta vs tors. theta energy: -55.923
Dist. restrs. and SS energy: 0.626 (S_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: 199
Temperature: 0.950000
Total energy: -699.791801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.791801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.076860 (E_RNA)
where:
Base-Base interactions energy: -487.339
where: short stacking energy: -208.380
Base-Backbone interact. energy: -0.069
local terms energy: -212.669026
where:
bonds (distance) C4'-P energy: -40.723
bonds (distance) P-C4' energy: -36.475
flat angles C4'-P-C4' energy: -45.297
flat angles P-C4'-P energy: -32.300
tors. eta vs tors. theta energy: -57.874
Dist. restrs. and SS energy: 0.285 (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: 10
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -694.575656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.575656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.724988 (E_RNA)
where:
Base-Base interactions energy: -492.971
where: short stacking energy: -209.373
Base-Backbone interact. energy: -0.593
local terms energy: -201.160908
where:
bonds (distance) C4'-P energy: -33.163
bonds (distance) P-C4' energy: -36.737
flat angles C4'-P-C4' energy: -40.208
flat angles P-C4'-P energy: -30.368
tors. eta vs tors. theta energy: -60.685
Dist. restrs. and SS energy: 0.149 (S_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: 199
Temperature: 1.050000
Total energy: -676.642422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.642422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.854234 (E_RNA)
where:
Base-Base interactions energy: -470.210
where: short stacking energy: -200.409
Base-Backbone interact. energy: 0.403
local terms energy: -207.046569
where:
bonds (distance) C4'-P energy: -39.657
bonds (distance) P-C4' energy: -33.118
flat angles C4'-P-C4' energy: -43.646
flat angles P-C4'-P energy: -31.032
tors. eta vs tors. theta energy: -59.594
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -685.071812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.071812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.257107 (E_RNA)
where:
Base-Base interactions energy: -496.120
where: short stacking energy: -204.308
Base-Backbone interact. energy: -0.480
local terms energy: -188.656485
where:
bonds (distance) C4'-P energy: -23.261
bonds (distance) P-C4' energy: -37.493
flat angles C4'-P-C4' energy: -41.737
flat angles P-C4'-P energy: -25.856
tors. eta vs tors. theta energy: -60.310
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -649.979132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.979132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.201341 (E_RNA)
where:
Base-Base interactions energy: -468.028
where: short stacking energy: -184.077
Base-Backbone interact. energy: -0.196
local terms energy: -181.978244
where:
bonds (distance) C4'-P energy: -36.477
bonds (distance) P-C4' energy: -25.143
flat angles C4'-P-C4' energy: -43.181
flat angles P-C4'-P energy: -29.947
tors. eta vs tors. theta energy: -47.231
Dist. restrs. and SS energy: 0.222 (S_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: -631.967604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.967604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.089558 (E_RNA)
where:
Base-Base interactions energy: -459.400
where: short stacking energy: -192.267
Base-Backbone interact. energy: -0.103
local terms energy: -172.586395
where:
bonds (distance) C4'-P energy: -28.002
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -30.478
flat angles P-C4'-P energy: -29.172
tors. eta vs tors. theta energy: -53.056
Dist. restrs. and SS energy: 0.122 (S_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: 199
Temperature: 1.250000
Total energy: -632.256229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.256229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.837028 (E_RNA)
where:
Base-Base interactions energy: -459.023
where: short stacking energy: -190.048
Base-Backbone interact. energy: -0.545
local terms energy: -173.269265
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -32.751
flat angles C4'-P-C4' energy: -34.314
flat angles P-C4'-P energy: -20.959
tors. eta vs tors. theta energy: -57.380
Dist. restrs. and SS energy: 0.581 (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: 4
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -617.368923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.368923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.666620 (E_RNA)
where:
Base-Base interactions energy: -446.748
where: short stacking energy: -179.079
Base-Backbone interact. energy: -0.134
local terms energy: -170.785356
where:
bonds (distance) C4'-P energy: -20.789
bonds (distance) P-C4' energy: -33.722
flat angles C4'-P-C4' energy: -39.435
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -53.480
Dist. restrs. and SS energy: 0.298 (S_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: 199
Temperature: 1.350000
Total energy: -597.769280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.769280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.633471 (E_RNA)
where:
Base-Base interactions energy: -437.832
where: short stacking energy: -179.987
Base-Backbone interact. energy: 0.541
local terms energy: -161.342414
where:
bonds (distance) C4'-P energy: -29.539
bonds (distance) P-C4' energy: -28.574
flat angles C4'-P-C4' energy: -27.829
flat angles P-C4'-P energy: -29.446
tors. eta vs tors. theta energy: -45.955
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -726.296878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.296878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.597668 (E_RNA)
where:
Base-Base interactions energy: -512.913
where: short stacking energy: -207.697
Base-Backbone interact. energy: -0.642
local terms energy: -213.043527
where:
bonds (distance) C4'-P energy: -37.698
bonds (distance) P-C4' energy: -42.295
flat angles C4'-P-C4' energy: -40.128
flat angles P-C4'-P energy: -32.941
tors. eta vs tors. theta energy: -59.981
Dist. restrs. and SS energy: 0.301 (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: 2
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -696.990899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.990899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.208740 (E_RNA)
where:
Base-Base interactions energy: -496.528
where: short stacking energy: -211.286
Base-Backbone interact. energy: -0.087
local terms energy: -200.593516
where:
bonds (distance) C4'-P energy: -39.441
bonds (distance) P-C4' energy: -35.313
flat angles C4'-P-C4' energy: -37.950
flat angles P-C4'-P energy: -28.140
tors. eta vs tors. theta energy: -59.749
Dist. restrs. and SS energy: 0.218 (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: 7
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -692.515545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.515545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.098459 (E_RNA)
where:
Base-Base interactions energy: -490.612
where: short stacking energy: -214.586
Base-Backbone interact. energy: -0.638
local terms energy: -201.848177
where:
bonds (distance) C4'-P energy: -34.311
bonds (distance) P-C4' energy: -41.250
flat angles C4'-P-C4' energy: -38.015
flat angles P-C4'-P energy: -28.101
tors. eta vs tors. theta energy: -60.171
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -667.577441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.577441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.820089 (E_RNA)
where:
Base-Base interactions energy: -483.797
where: short stacking energy: -191.808
Base-Backbone interact. energy: -2.131
local terms energy: -181.891553
where:
bonds (distance) C4'-P energy: -32.338
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -41.654
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -54.959
Dist. restrs. and SS energy: 0.243 (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: 3
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -671.388934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.388934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.142370 (E_RNA)
where:
Base-Base interactions energy: -488.002
where: short stacking energy: -195.872
Base-Backbone interact. energy: 0.015
local terms energy: -184.155268
where:
bonds (distance) C4'-P energy: -29.775
bonds (distance) P-C4' energy: -31.398
flat angles C4'-P-C4' energy: -39.861
flat angles P-C4'-P energy: -29.738
tors. eta vs tors. theta energy: -53.384
Dist. restrs. and SS energy: 0.753 (S_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: 200
Temperature: 1.150000
Total energy: -649.696655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.696655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.146955 (E_RNA)
where:
Base-Base interactions energy: -457.151
where: short stacking energy: -187.770
Base-Backbone interact. energy: -0.845
local terms energy: -192.150694
where:
bonds (distance) C4'-P energy: -30.665
bonds (distance) P-C4' energy: -40.464
flat angles C4'-P-C4' energy: -40.020
flat angles P-C4'-P energy: -28.637
tors. eta vs tors. theta energy: -52.364
Dist. restrs. and SS energy: 0.450 (S_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: 200
Temperature: 1.200000
Total energy: -636.076353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.076353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.760459 (E_RNA)
where:
Base-Base interactions energy: -438.871
where: short stacking energy: -188.679
Base-Backbone interact. energy: -0.579
local terms energy: -197.310631
where:
bonds (distance) C4'-P energy: -33.832
bonds (distance) P-C4' energy: -37.872
flat angles C4'-P-C4' energy: -44.127
flat angles P-C4'-P energy: -21.243
tors. eta vs tors. theta energy: -60.237
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -635.259491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.259491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.484292 (E_RNA)
where:
Base-Base interactions energy: -448.284
where: short stacking energy: -181.532
Base-Backbone interact. energy: 0.020
local terms energy: -187.220814
where:
bonds (distance) C4'-P energy: -35.833
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -42.844
flat angles P-C4'-P energy: -29.935
tors. eta vs tors. theta energy: -49.300
Dist. restrs. and SS energy: 0.225 (S_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: 200
Temperature: 1.300000
Total energy: -625.138898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.138898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.546569 (E_RNA)
where:
Base-Base interactions energy: -444.349
where: short stacking energy: -183.938
Base-Backbone interact. energy: -0.097
local terms energy: -181.100623
where:
bonds (distance) C4'-P energy: -26.217
bonds (distance) P-C4' energy: -36.562
flat angles C4'-P-C4' energy: -42.052
flat angles P-C4'-P energy: -25.317
tors. eta vs tors. theta energy: -50.952
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -601.262709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.262709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.556886 (E_RNA)
where:
Base-Base interactions energy: -435.635
where: short stacking energy: -172.008
Base-Backbone interact. energy: 2.685
local terms energy: -168.606034
where:
bonds (distance) C4'-P energy: -34.611
bonds (distance) P-C4' energy: -28.956
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -27.662
tors. eta vs tors. theta energy: -45.476
Dist. restrs. and SS energy: 0.294 (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: 201
Temperature: 0.900000
Total energy: -730.176616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.176616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.479709 (E_RNA)
where:
Base-Base interactions energy: -522.588
where: short stacking energy: -214.559
Base-Backbone interact. energy: -1.127
local terms energy: -206.764069
where:
bonds (distance) C4'-P energy: -37.036
bonds (distance) P-C4' energy: -40.296
flat angles C4'-P-C4' energy: -43.986
flat angles P-C4'-P energy: -26.866
tors. eta vs tors. theta energy: -58.580
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -704.407732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.407732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.947871 (E_RNA)
where:
Base-Base interactions energy: -500.371
where: short stacking energy: -203.526
Base-Backbone interact. energy: -0.861
local terms energy: -203.715812
where:
bonds (distance) C4'-P energy: -41.054
bonds (distance) P-C4' energy: -36.306
flat angles C4'-P-C4' energy: -43.883
flat angles P-C4'-P energy: -28.316
tors. eta vs tors. theta energy: -54.157
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -680.921346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.921346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.252753 (E_RNA)
where:
Base-Base interactions energy: -478.425
where: short stacking energy: -190.554
Base-Backbone interact. energy: -0.323
local terms energy: -202.504470
where:
bonds (distance) C4'-P energy: -35.348
bonds (distance) P-C4' energy: -41.621
flat angles C4'-P-C4' energy: -39.828
flat angles P-C4'-P energy: -30.423
tors. eta vs tors. theta energy: -55.285
Dist. restrs. and SS energy: 0.331 (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: 3
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -696.390380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.390380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.995468 (E_RNA)
where:
Base-Base interactions energy: -502.047
where: short stacking energy: -201.961
Base-Backbone interact. energy: -0.716
local terms energy: -194.232364
where:
bonds (distance) C4'-P energy: -36.490
bonds (distance) P-C4' energy: -39.761
flat angles C4'-P-C4' energy: -40.980
flat angles P-C4'-P energy: -24.586
tors. eta vs tors. theta energy: -52.415
Dist. restrs. and SS energy: 0.605 (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: 10
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -667.813627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.813627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.780463 (E_RNA)
where:
Base-Base interactions energy: -460.886
where: short stacking energy: -185.508
Base-Backbone interact. energy: -0.796
local terms energy: -207.098482
where:
bonds (distance) C4'-P energy: -37.299
bonds (distance) P-C4' energy: -41.978
flat angles C4'-P-C4' energy: -44.683
flat angles P-C4'-P energy: -29.717
tors. eta vs tors. theta energy: -53.420
Dist. restrs. and SS energy: 0.967 (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: 5
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -649.191243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.191243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.489213 (E_RNA)
where:
Base-Base interactions energy: -461.843
where: short stacking energy: -194.957
Base-Backbone interact. energy: -1.768
local terms energy: -185.877867
where:
bonds (distance) C4'-P energy: -29.576
bonds (distance) P-C4' energy: -38.363
flat angles C4'-P-C4' energy: -36.681
flat angles P-C4'-P energy: -29.526
tors. eta vs tors. theta energy: -51.732
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -641.510348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.510348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.929615 (E_RNA)
where:
Base-Base interactions energy: -463.705
where: short stacking energy: -181.368
Base-Backbone interact. energy: -0.478
local terms energy: -177.746967
where:
bonds (distance) C4'-P energy: -33.473
bonds (distance) P-C4' energy: -34.284
flat angles C4'-P-C4' energy: -40.327
flat angles P-C4'-P energy: -22.289
tors. eta vs tors. theta energy: -47.373
Dist. restrs. and SS energy: 0.419 (S_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: 201
Temperature: 1.250000
Total energy: -627.507216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.507216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.942159 (E_RNA)
where:
Base-Base interactions energy: -454.398
where: short stacking energy: -186.584
Base-Backbone interact. energy: -0.298
local terms energy: -173.246300
where:
bonds (distance) C4'-P energy: -35.536
bonds (distance) P-C4' energy: -31.827
flat angles C4'-P-C4' energy: -31.560
flat angles P-C4'-P energy: -25.996
tors. eta vs tors. theta energy: -48.328
Dist. restrs. and SS energy: 0.435 (S_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: 201
Temperature: 1.300000
Total energy: -617.405617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.405617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.065556 (E_RNA)
where:
Base-Base interactions energy: -433.533
where: short stacking energy: -178.176
Base-Backbone interact. energy: 0.604
local terms energy: -185.136016
where:
bonds (distance) C4'-P energy: -37.703
bonds (distance) P-C4' energy: -35.771
flat angles C4'-P-C4' energy: -36.416
flat angles P-C4'-P energy: -25.586
tors. eta vs tors. theta energy: -49.660
Dist. restrs. and SS energy: 0.660 (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: 4
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -617.184328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.184328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.561195 (E_RNA)
where:
Base-Base interactions energy: -438.775
where: short stacking energy: -182.731
Base-Backbone interact. energy: -0.916
local terms energy: -177.870687
where:
bonds (distance) C4'-P energy: -30.141
bonds (distance) P-C4' energy: -37.979
flat angles C4'-P-C4' energy: -41.065
flat angles P-C4'-P energy: -22.627
tors. eta vs tors. theta energy: -46.059
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -719.820058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.820058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.225224 (E_RNA)
where:
Base-Base interactions energy: -519.756
where: short stacking energy: -203.887
Base-Backbone interact. energy: -0.194
local terms energy: -200.274817
where:
bonds (distance) C4'-P energy: -32.094
bonds (distance) P-C4' energy: -37.501
flat angles C4'-P-C4' energy: -44.754
flat angles P-C4'-P energy: -29.127
tors. eta vs tors. theta energy: -56.798
Dist. restrs. and SS energy: 0.405 (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: 2
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -699.907745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.907745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.113094 (E_RNA)
where:
Base-Base interactions energy: -491.497
where: short stacking energy: -209.157
Base-Backbone interact. energy: 0.107
local terms energy: -208.723643
where:
bonds (distance) C4'-P energy: -35.001
bonds (distance) P-C4' energy: -40.216
flat angles C4'-P-C4' energy: -45.298
flat angles P-C4'-P energy: -33.110
tors. eta vs tors. theta energy: -55.099
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -692.243460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.243460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.436400 (E_RNA)
where:
Base-Base interactions energy: -495.704
where: short stacking energy: -194.036
Base-Backbone interact. energy: -0.738
local terms energy: -195.993722
where:
bonds (distance) C4'-P energy: -34.605
bonds (distance) P-C4' energy: -36.768
flat angles C4'-P-C4' energy: -40.425
flat angles P-C4'-P energy: -31.776
tors. eta vs tors. theta energy: -52.420
Dist. restrs. and SS energy: 0.193 (S_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: 202
Temperature: 1.050000
Total energy: -673.604681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.604681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.939762 (E_RNA)
where:
Base-Base interactions energy: -473.866
where: short stacking energy: -205.808
Base-Backbone interact. energy: -0.473
local terms energy: -200.600353
where:
bonds (distance) C4'-P energy: -33.697
bonds (distance) P-C4' energy: -36.186
flat angles C4'-P-C4' energy: -40.700
flat angles P-C4'-P energy: -28.998
tors. eta vs tors. theta energy: -61.020
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -652.874702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.874702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.243230 (E_RNA)
where:
Base-Base interactions energy: -448.629
where: short stacking energy: -186.443
Base-Backbone interact. energy: -0.390
local terms energy: -204.224031
where:
bonds (distance) C4'-P energy: -35.816
bonds (distance) P-C4' energy: -35.605
flat angles C4'-P-C4' energy: -43.949
flat angles P-C4'-P energy: -33.275
tors. eta vs tors. theta energy: -55.581
Dist. restrs. and SS energy: 0.369 (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: 10
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -660.296346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.296346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.639325 (E_RNA)
where:
Base-Base interactions energy: -466.776
where: short stacking energy: -185.984
Base-Backbone interact. energy: -0.444
local terms energy: -193.419344
where:
bonds (distance) C4'-P energy: -36.673
bonds (distance) P-C4' energy: -38.989
flat angles C4'-P-C4' energy: -41.455
flat angles P-C4'-P energy: -28.494
tors. eta vs tors. theta energy: -47.809
Dist. restrs. and SS energy: 0.343 (S_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: 202
Temperature: 1.200000
Total energy: -632.797654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.797654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.276599 (E_RNA)
where:
Base-Base interactions energy: -447.402
where: short stacking energy: -187.658
Base-Backbone interact. energy: -0.385
local terms energy: -185.490439
where:
bonds (distance) C4'-P energy: -38.391
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -41.855
flat angles P-C4'-P energy: -28.616
tors. eta vs tors. theta energy: -49.102
Dist. restrs. and SS energy: 0.479 (S_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: -627.292801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.292801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.127566 (E_RNA)
where:
Base-Base interactions energy: -449.001
where: short stacking energy: -184.857
Base-Backbone interact. energy: -1.752
local terms energy: -177.374970
where:
bonds (distance) C4'-P energy: -32.133
bonds (distance) P-C4' energy: -33.990
flat angles C4'-P-C4' energy: -37.344
flat angles P-C4'-P energy: -25.311
tors. eta vs tors. theta energy: -48.598
Dist. restrs. and SS energy: 0.835 (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: 4
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -621.066238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.066238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.484872 (E_RNA)
where:
Base-Base interactions energy: -449.086
where: short stacking energy: -174.675
Base-Backbone interact. energy: -0.096
local terms energy: -172.302925
where:
bonds (distance) C4'-P energy: -36.096
bonds (distance) P-C4' energy: -33.263
flat angles C4'-P-C4' energy: -35.878
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -46.618
Dist. restrs. and SS energy: 0.419 (S_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: 202
Temperature: 1.350000
Total energy: -604.884342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.884342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.733549 (E_RNA)
where:
Base-Base interactions energy: -428.843
where: short stacking energy: -166.110
Base-Backbone interact. energy: 1.518
local terms energy: -178.408162
where:
bonds (distance) C4'-P energy: -27.154
bonds (distance) P-C4' energy: -35.546
flat angles C4'-P-C4' energy: -35.930
flat angles P-C4'-P energy: -29.151
tors. eta vs tors. theta energy: -50.626
Dist. restrs. and SS energy: 0.849 (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: 8
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -705.265495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.265495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.669491 (E_RNA)
where:
Base-Base interactions energy: -507.055
where: short stacking energy: -205.209
Base-Backbone interact. energy: -0.087
local terms energy: -198.526690
where:
bonds (distance) C4'-P energy: -34.891
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -44.326
flat angles P-C4'-P energy: -34.633
tors. eta vs tors. theta energy: -57.240
Dist. restrs. and SS energy: 0.404 (S_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: 203
Temperature: 0.950000
Total energy: -699.402550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.402550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.025914 (E_RNA)
where:
Base-Base interactions energy: -485.585
where: short stacking energy: -202.142
Base-Backbone interact. energy: -0.916
local terms energy: -213.524486
where:
bonds (distance) C4'-P energy: -40.979
bonds (distance) P-C4' energy: -38.982
flat angles C4'-P-C4' energy: -42.019
flat angles P-C4'-P energy: -31.543
tors. eta vs tors. theta energy: -60.001
Dist. restrs. and SS energy: 0.623 (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: 3
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -698.668678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.668678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.316531 (E_RNA)
where:
Base-Base interactions energy: -501.814
where: short stacking energy: -204.989
Base-Backbone interact. energy: -0.654
local terms energy: -196.848483
where:
bonds (distance) C4'-P energy: -25.228
bonds (distance) P-C4' energy: -37.463
flat angles C4'-P-C4' energy: -45.905
flat angles P-C4'-P energy: -28.248
tors. eta vs tors. theta energy: -60.004
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -683.287886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.287886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.972806 (E_RNA)
where:
Base-Base interactions energy: -472.942
where: short stacking energy: -203.115
Base-Backbone interact. energy: -0.610
local terms energy: -210.420610
where:
bonds (distance) C4'-P energy: -39.736
bonds (distance) P-C4' energy: -43.057
flat angles C4'-P-C4' energy: -40.622
flat angles P-C4'-P energy: -28.750
tors. eta vs tors. theta energy: -58.256
Dist. restrs. and SS energy: 0.685 (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: 5
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -654.109588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.109588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.572130 (E_RNA)
where:
Base-Base interactions energy: -480.776
where: short stacking energy: -194.630
Base-Backbone interact. energy: -1.133
local terms energy: -172.662960
where:
bonds (distance) C4'-P energy: -35.989
bonds (distance) P-C4' energy: -25.567
flat angles C4'-P-C4' energy: -37.559
flat angles P-C4'-P energy: -26.274
tors. eta vs tors. theta energy: -47.273
Dist. restrs. and SS energy: 0.463 (S_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: -665.357046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.357046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.602384 (E_RNA)
where:
Base-Base interactions energy: -472.406
where: short stacking energy: -198.894
Base-Backbone interact. energy: -0.154
local terms energy: -193.041456
where:
bonds (distance) C4'-P energy: -35.181
bonds (distance) P-C4' energy: -37.224
flat angles C4'-P-C4' energy: -36.395
flat angles P-C4'-P energy: -30.750
tors. eta vs tors. theta energy: -53.491
Dist. restrs. and SS energy: 0.245 (S_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: 203
Temperature: 1.200000
Total energy: -638.671010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.671010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.327264 (E_RNA)
where:
Base-Base interactions energy: -467.514
where: short stacking energy: -190.259
Base-Backbone interact. energy: -0.924
local terms energy: -170.889909
where:
bonds (distance) C4'-P energy: -32.377
bonds (distance) P-C4' energy: -26.400
flat angles C4'-P-C4' energy: -39.661
flat angles P-C4'-P energy: -18.898
tors. eta vs tors. theta energy: -53.553
Dist. restrs. and SS energy: 0.656 (S_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: 203
Temperature: 1.250000
Total energy: -613.145730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.145730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.695202 (E_RNA)
where:
Base-Base interactions energy: -430.182
where: short stacking energy: -179.107
Base-Backbone interact. energy: 2.758
local terms energy: -186.271144
where:
bonds (distance) C4'-P energy: -33.406
bonds (distance) P-C4' energy: -36.461
flat angles C4'-P-C4' energy: -37.311
flat angles P-C4'-P energy: -30.384
tors. eta vs tors. theta energy: -48.709
Dist. restrs. and SS energy: 0.549 (S_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: -619.746321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.746321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.223950 (E_RNA)
where:
Base-Base interactions energy: -445.978
where: short stacking energy: -181.207
Base-Backbone interact. energy: -0.300
local terms energy: -173.946722
where:
bonds (distance) C4'-P energy: -24.188
bonds (distance) P-C4' energy: -35.742
flat angles C4'-P-C4' energy: -38.043
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -52.289
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -603.697304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.697304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.114844 (E_RNA)
where:
Base-Base interactions energy: -440.493
where: short stacking energy: -175.714
Base-Backbone interact. energy: -1.165
local terms energy: -162.456788
where:
bonds (distance) C4'-P energy: -19.260
bonds (distance) P-C4' energy: -35.869
flat angles C4'-P-C4' energy: -36.204
flat angles P-C4'-P energy: -19.382
tors. eta vs tors. theta energy: -51.742
Dist. restrs. and SS energy: 0.418 (S_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: 204
Temperature: 0.900000
Total energy: -730.270482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.270482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.595840 (E_RNA)
where:
Base-Base interactions energy: -523.030
where: short stacking energy: -218.569
Base-Backbone interact. energy: -1.818
local terms energy: -205.747341
where:
bonds (distance) C4'-P energy: -36.467
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -48.015
flat angles P-C4'-P energy: -28.136
tors. eta vs tors. theta energy: -60.443
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -705.864526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.864526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.169566 (E_RNA)
where:
Base-Base interactions energy: -504.626
where: short stacking energy: -209.056
Base-Backbone interact. energy: -0.119
local terms energy: -201.424638
where:
bonds (distance) C4'-P energy: -40.612
bonds (distance) P-C4' energy: -29.729
flat angles C4'-P-C4' energy: -46.149
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -60.099
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -697.517442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.517442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.775206 (E_RNA)
where:
Base-Base interactions energy: -505.092
where: short stacking energy: -205.813
Base-Backbone interact. energy: -0.420
local terms energy: -192.263167
where:
bonds (distance) C4'-P energy: -37.414
bonds (distance) P-C4' energy: -31.139
flat angles C4'-P-C4' energy: -42.274
flat angles P-C4'-P energy: -27.642
tors. eta vs tors. theta energy: -53.794
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -672.851368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.851368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.137472 (E_RNA)
where:
Base-Base interactions energy: -469.458
where: short stacking energy: -190.376
Base-Backbone interact. energy: -1.384
local terms energy: -202.295747
where:
bonds (distance) C4'-P energy: -41.338
bonds (distance) P-C4' energy: -40.007
flat angles C4'-P-C4' energy: -40.437
flat angles P-C4'-P energy: -30.371
tors. eta vs tors. theta energy: -50.143
Dist. restrs. and SS energy: 0.286 (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: 10
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -687.541278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.541278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.873713 (E_RNA)
where:
Base-Base interactions energy: -487.928
where: short stacking energy: -202.118
Base-Backbone interact. energy: -0.747
local terms energy: -199.198222
where:
bonds (distance) C4'-P energy: -35.208
bonds (distance) P-C4' energy: -37.480
flat angles C4'-P-C4' energy: -39.760
flat angles P-C4'-P energy: -25.356
tors. eta vs tors. theta energy: -61.395
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -659.046459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.046459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.752655 (E_RNA)
where:
Base-Base interactions energy: -480.741
where: short stacking energy: -201.632
Base-Backbone interact. energy: -0.243
local terms energy: -178.768917
where:
bonds (distance) C4'-P energy: -23.199
bonds (distance) P-C4' energy: -31.651
flat angles C4'-P-C4' energy: -44.830
flat angles P-C4'-P energy: -24.135
tors. eta vs tors. theta energy: -54.954
Dist. restrs. and SS energy: 0.706 (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: 4
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -621.703544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.703544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.128353 (E_RNA)
where:
Base-Base interactions energy: -444.621
where: short stacking energy: -181.447
Base-Backbone interact. energy: 2.403
local terms energy: -182.910870
where:
bonds (distance) C4'-P energy: -31.328
bonds (distance) P-C4' energy: -32.676
flat angles C4'-P-C4' energy: -39.432
flat angles P-C4'-P energy: -29.839
tors. eta vs tors. theta energy: -49.635
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: 8, replica: 6
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -627.423061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.423061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.663432 (E_RNA)
where:
Base-Base interactions energy: -466.367
where: short stacking energy: -184.803
Base-Backbone interact. energy: -0.308
local terms energy: -160.988859
where:
bonds (distance) C4'-P energy: -31.524
bonds (distance) P-C4' energy: -29.589
flat angles C4'-P-C4' energy: -38.818
flat angles P-C4'-P energy: -16.168
tors. eta vs tors. theta energy: -44.890
Dist. restrs. and SS energy: 0.240 (S_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: 204
Temperature: 1.300000
Total energy: -631.163488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.163488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.547533 (E_RNA)
where:
Base-Base interactions energy: -447.416
where: short stacking energy: -179.072
Base-Backbone interact. energy: -1.200
local terms energy: -182.931863
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -40.313
flat angles C4'-P-C4' energy: -43.008
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -49.498
Dist. restrs. and SS energy: 0.384 (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: 1
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -596.589587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.589587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.026656 (E_RNA)
where:
Base-Base interactions energy: -443.371
where: short stacking energy: -173.389
Base-Backbone interact. energy: -0.357
local terms energy: -153.297983
where:
bonds (distance) C4'-P energy: -32.017
bonds (distance) P-C4' energy: -33.694
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -38.668
Dist. restrs. and SS energy: 0.437 (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: 2
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -719.983868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.983868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.545255 (E_RNA)
where:
Base-Base interactions energy: -503.686
where: short stacking energy: -209.460
Base-Backbone interact. energy: -0.736
local terms energy: -216.122544
where:
bonds (distance) C4'-P energy: -36.401
bonds (distance) P-C4' energy: -42.038
flat angles C4'-P-C4' energy: -45.531
flat angles P-C4'-P energy: -32.388
tors. eta vs tors. theta energy: -59.765
Dist. restrs. and SS energy: 0.561 (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: 3
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -700.845117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.845117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.165494 (E_RNA)
where:
Base-Base interactions energy: -505.273
where: short stacking energy: -193.421
Base-Backbone interact. energy: -0.118
local terms energy: -195.774479
where:
bonds (distance) C4'-P energy: -34.538
bonds (distance) P-C4' energy: -41.815
flat angles C4'-P-C4' energy: -41.752
flat angles P-C4'-P energy: -30.023
tors. eta vs tors. theta energy: -47.647
Dist. restrs. and SS energy: 0.320 (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: 8
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -693.673911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.673911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.127543 (E_RNA)
where:
Base-Base interactions energy: -490.261
where: short stacking energy: -195.734
Base-Backbone interact. energy: -0.314
local terms energy: -203.551856
where:
bonds (distance) C4'-P energy: -34.647
bonds (distance) P-C4' energy: -43.006
flat angles C4'-P-C4' energy: -37.075
flat angles P-C4'-P energy: -31.535
tors. eta vs tors. theta energy: -57.288
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -676.195861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.195861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.598450 (E_RNA)
where:
Base-Base interactions energy: -486.728
where: short stacking energy: -211.900
Base-Backbone interact. energy: -0.079
local terms energy: -189.792085
where:
bonds (distance) C4'-P energy: -29.463
bonds (distance) P-C4' energy: -27.696
flat angles C4'-P-C4' energy: -42.618
flat angles P-C4'-P energy: -30.083
tors. eta vs tors. theta energy: -59.932
Dist. restrs. and SS energy: 0.403 (S_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: 205
Temperature: 1.100000
Total energy: -654.796613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.796613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.243353 (E_RNA)
where:
Base-Base interactions energy: -459.265
where: short stacking energy: -194.415
Base-Backbone interact. energy: -0.558
local terms energy: -195.420926
where:
bonds (distance) C4'-P energy: -37.342
bonds (distance) P-C4' energy: -35.826
flat angles C4'-P-C4' energy: -41.824
flat angles P-C4'-P energy: -27.779
tors. eta vs tors. theta energy: -52.650
Dist. restrs. and SS energy: 0.447 (S_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: 205
Temperature: 1.150000
Total energy: -639.323417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.323417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.574640 (E_RNA)
where:
Base-Base interactions energy: -459.438
where: short stacking energy: -178.397
Base-Backbone interact. energy: -0.089
local terms energy: -180.047985
where:
bonds (distance) C4'-P energy: -38.505
bonds (distance) P-C4' energy: -29.767
flat angles C4'-P-C4' energy: -36.895
flat angles P-C4'-P energy: -27.461
tors. eta vs tors. theta energy: -47.419
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -654.778325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.778325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.401103 (E_RNA)
where:
Base-Base interactions energy: -474.178
where: short stacking energy: -191.780
Base-Backbone interact. energy: 1.851
local terms energy: -183.074056
where:
bonds (distance) C4'-P energy: -30.738
bonds (distance) P-C4' energy: -42.846
flat angles C4'-P-C4' energy: -36.740
flat angles P-C4'-P energy: -26.270
tors. eta vs tors. theta energy: -46.480
Dist. restrs. and SS energy: 0.623 (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: 9
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -643.352753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.352753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.509271 (E_RNA)
where:
Base-Base interactions energy: -467.495
where: short stacking energy: -176.654
Base-Backbone interact. energy: -0.461
local terms energy: -175.552956
where:
bonds (distance) C4'-P energy: -31.815
bonds (distance) P-C4' energy: -25.929
flat angles C4'-P-C4' energy: -38.006
flat angles P-C4'-P energy: -28.102
tors. eta vs tors. theta energy: -51.701
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -599.760686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.760686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.275785 (E_RNA)
where:
Base-Base interactions energy: -423.877
where: short stacking energy: -167.360
Base-Backbone interact. energy: -0.294
local terms energy: -176.105640
where:
bonds (distance) C4'-P energy: -29.793
bonds (distance) P-C4' energy: -31.692
flat angles C4'-P-C4' energy: -43.295
flat angles P-C4'-P energy: -21.534
tors. eta vs tors. theta energy: -49.792
Dist. restrs. and SS energy: 0.515 (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: 1
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -612.926361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.926361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.225460 (E_RNA)
where:
Base-Base interactions energy: -452.480
where: short stacking energy: -175.315
Base-Backbone interact. energy: -0.492
local terms energy: -160.254111
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -29.095
flat angles C4'-P-C4' energy: -43.149
flat angles P-C4'-P energy: -19.266
tors. eta vs tors. theta energy: -43.250
Dist. restrs. and SS energy: 0.299 (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: 3
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -713.316811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.316811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.184850 (E_RNA)
where:
Base-Base interactions energy: -513.184
where: short stacking energy: -200.944
Base-Backbone interact. energy: 0.904
local terms energy: -201.905148
where:
bonds (distance) C4'-P energy: -36.714
bonds (distance) P-C4' energy: -36.982
flat angles C4'-P-C4' energy: -44.775
flat angles P-C4'-P energy: -32.745
tors. eta vs tors. theta energy: -50.689
Dist. restrs. and SS energy: 0.868 (S_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: 206
Temperature: 0.950000
Total energy: -721.873385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.873385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.126345 (E_RNA)
where:
Base-Base interactions energy: -509.461
where: short stacking energy: -212.028
Base-Backbone interact. energy: 1.966
local terms energy: -214.632267
where:
bonds (distance) C4'-P energy: -45.959
bonds (distance) P-C4' energy: -31.324
flat angles C4'-P-C4' energy: -42.319
flat angles P-C4'-P energy: -33.128
tors. eta vs tors. theta energy: -61.902
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -701.482289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.482289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.562614 (E_RNA)
where:
Base-Base interactions energy: -509.151
where: short stacking energy: -203.283
Base-Backbone interact. energy: -0.651
local terms energy: -191.760699
where:
bonds (distance) C4'-P energy: -29.747
bonds (distance) P-C4' energy: -43.068
flat angles C4'-P-C4' energy: -38.968
flat angles P-C4'-P energy: -26.447
tors. eta vs tors. theta energy: -53.531
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -689.884806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.884806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.176461 (E_RNA)
where:
Base-Base interactions energy: -489.988
where: short stacking energy: -206.836
Base-Backbone interact. energy: -0.233
local terms energy: -199.955909
where:
bonds (distance) C4'-P energy: -32.099
bonds (distance) P-C4' energy: -40.499
flat angles C4'-P-C4' energy: -43.737
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -59.037
Dist. restrs. and SS energy: 0.292 (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: 206
Temperature: 1.100000
Total energy: -667.114385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.114385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.813617 (E_RNA)
where:
Base-Base interactions energy: -487.762
where: short stacking energy: -207.607
Base-Backbone interact. energy: 0.774
local terms energy: -180.825377
where:
bonds (distance) C4'-P energy: -26.031
bonds (distance) P-C4' energy: -31.031
flat angles C4'-P-C4' energy: -42.894
flat angles P-C4'-P energy: -27.575
tors. eta vs tors. theta energy: -53.294
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -677.410603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.410603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.698908 (E_RNA)
where:
Base-Base interactions energy: -479.741
where: short stacking energy: -197.158
Base-Backbone interact. energy: -0.429
local terms energy: -197.528520
where:
bonds (distance) C4'-P energy: -37.592
bonds (distance) P-C4' energy: -35.507
flat angles C4'-P-C4' energy: -38.494
flat angles P-C4'-P energy: -32.555
tors. eta vs tors. theta energy: -53.380
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -640.078433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.078433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.700364 (E_RNA)
where:
Base-Base interactions energy: -453.723
where: short stacking energy: -185.968
Base-Backbone interact. energy: -1.497
local terms energy: -185.480380
where:
bonds (distance) C4'-P energy: -35.934
bonds (distance) P-C4' energy: -38.681
flat angles C4'-P-C4' energy: -38.714
flat angles P-C4'-P energy: -24.295
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.622 (S_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: 206
Temperature: 1.250000
Total energy: -635.892418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.892418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.302454 (E_RNA)
where:
Base-Base interactions energy: -453.266
where: short stacking energy: -180.598
Base-Backbone interact. energy: -1.283
local terms energy: -181.753186
where:
bonds (distance) C4'-P energy: -35.232
bonds (distance) P-C4' energy: -30.811
flat angles C4'-P-C4' energy: -39.720
flat angles P-C4'-P energy: -25.745
tors. eta vs tors. theta energy: -50.245
Dist. restrs. and SS energy: 0.410 (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: 1
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -628.219770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.219770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.560921 (E_RNA)
where:
Base-Base interactions energy: -455.250
where: short stacking energy: -182.596
Base-Backbone interact. energy: -1.414
local terms energy: -171.897334
where:
bonds (distance) C4'-P energy: -25.047
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -36.191
flat angles P-C4'-P energy: -27.203
tors. eta vs tors. theta energy: -51.958
Dist. restrs. and SS energy: 0.341 (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: 6
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -601.237795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.237795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.677320 (E_RNA)
where:
Base-Base interactions energy: -435.713
where: short stacking energy: -178.583
Base-Backbone interact. energy: 1.643
local terms energy: -167.607693
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -32.328
flat angles C4'-P-C4' energy: -37.342
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -48.821
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -727.730552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.730552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.005034 (E_RNA)
where:
Base-Base interactions energy: -521.942
where: short stacking energy: -218.765
Base-Backbone interact. energy: -1.835
local terms energy: -204.227692
where:
bonds (distance) C4'-P energy: -36.393
bonds (distance) P-C4' energy: -31.520
flat angles C4'-P-C4' energy: -45.676
flat angles P-C4'-P energy: -33.848
tors. eta vs tors. theta energy: -56.790
Dist. restrs. and SS energy: 0.274 (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: 2
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -709.296476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.296476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.633536 (E_RNA)
where:
Base-Base interactions energy: -505.384
where: short stacking energy: -208.649
Base-Backbone interact. energy: -1.681
local terms energy: -202.568068
where:
bonds (distance) C4'-P energy: -32.231
bonds (distance) P-C4' energy: -41.115
flat angles C4'-P-C4' energy: -42.498
flat angles P-C4'-P energy: -29.051
tors. eta vs tors. theta energy: -57.673
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -700.944682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.944682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.357271 (E_RNA)
where:
Base-Base interactions energy: -504.882
where: short stacking energy: -199.119
Base-Backbone interact. energy: -0.607
local terms energy: -195.868429
where:
bonds (distance) C4'-P energy: -37.312
bonds (distance) P-C4' energy: -36.869
flat angles C4'-P-C4' energy: -40.377
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -56.616
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -678.693615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.693615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.318934 (E_RNA)
where:
Base-Base interactions energy: -486.370
where: short stacking energy: -204.662
Base-Backbone interact. energy: -1.312
local terms energy: -191.636208
where:
bonds (distance) C4'-P energy: -31.223
bonds (distance) P-C4' energy: -31.537
flat angles C4'-P-C4' energy: -43.522
flat angles P-C4'-P energy: -31.225
tors. eta vs tors. theta energy: -54.128
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -667.953625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.953625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.029987 (E_RNA)
where:
Base-Base interactions energy: -469.122
where: short stacking energy: -190.452
Base-Backbone interact. energy: -1.488
local terms energy: -197.419943
where:
bonds (distance) C4'-P energy: -33.432
bonds (distance) P-C4' energy: -36.876
flat angles C4'-P-C4' energy: -41.508
flat angles P-C4'-P energy: -26.697
tors. eta vs tors. theta energy: -58.907
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -654.497825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.497825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.892261 (E_RNA)
where:
Base-Base interactions energy: -470.822
where: short stacking energy: -190.117
Base-Backbone interact. energy: -0.844
local terms energy: -183.226078
where:
bonds (distance) C4'-P energy: -29.336
bonds (distance) P-C4' energy: -34.156
flat angles C4'-P-C4' energy: -42.426
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -56.025
Dist. restrs. and SS energy: 0.394 (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: 7
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -636.077257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.077257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.995316 (E_RNA)
where:
Base-Base interactions energy: -451.550
where: short stacking energy: -182.103
Base-Backbone interact. energy: -0.146
local terms energy: -185.299826
where:
bonds (distance) C4'-P energy: -28.957
bonds (distance) P-C4' energy: -36.036
flat angles C4'-P-C4' energy: -38.155
flat angles P-C4'-P energy: -27.458
tors. eta vs tors. theta energy: -54.694
Dist. restrs. and SS energy: 0.918 (S_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: 207
Temperature: 1.250000
Total energy: -626.132799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.132799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.013867 (E_RNA)
where:
Base-Base interactions energy: -455.495
where: short stacking energy: -185.779
Base-Backbone interact. energy: -0.364
local terms energy: -171.155628
where:
bonds (distance) C4'-P energy: -30.841
bonds (distance) P-C4' energy: -25.931
flat angles C4'-P-C4' energy: -37.650
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -52.252
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -614.290761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.290761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.938509 (E_RNA)
where:
Base-Base interactions energy: -438.509
where: short stacking energy: -178.633
Base-Backbone interact. energy: -0.267
local terms energy: -176.162914
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -34.449
flat angles C4'-P-C4' energy: -37.834
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -51.271
Dist. restrs. and SS energy: 0.648 (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: 6
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -606.918398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.918398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.457170 (E_RNA)
where:
Base-Base interactions energy: -439.894
where: short stacking energy: -171.294
Base-Backbone interact. energy: -0.718
local terms energy: -166.845984
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -35.302
flat angles C4'-P-C4' energy: -36.410
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -40.950
Dist. restrs. and SS energy: 0.539 (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: 2
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -729.916265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.916265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.068514 (E_RNA)
where:
Base-Base interactions energy: -521.531
where: short stacking energy: -216.143
Base-Backbone interact. energy: -0.470
local terms energy: -208.068134
where:
bonds (distance) C4'-P energy: -35.712
bonds (distance) P-C4' energy: -32.601
flat angles C4'-P-C4' energy: -45.188
flat angles P-C4'-P energy: -34.699
tors. eta vs tors. theta energy: -59.868
Dist. restrs. and SS energy: 0.152 (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: 3
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -713.619451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.619451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.920880 (E_RNA)
where:
Base-Base interactions energy: -508.657
where: short stacking energy: -195.324
Base-Backbone interact. energy: -1.029
local terms energy: -204.234301
where:
bonds (distance) C4'-P energy: -36.877
bonds (distance) P-C4' energy: -38.554
flat angles C4'-P-C4' energy: -45.260
flat angles P-C4'-P energy: -28.300
tors. eta vs tors. theta energy: -55.243
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -706.871833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.871833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.093764 (E_RNA)
where:
Base-Base interactions energy: -513.773
where: short stacking energy: -209.031
Base-Backbone interact. energy: -0.334
local terms energy: -192.986936
where:
bonds (distance) C4'-P energy: -38.117
bonds (distance) P-C4' energy: -35.538
flat angles C4'-P-C4' energy: -38.138
flat angles P-C4'-P energy: -23.357
tors. eta vs tors. theta energy: -57.837
Dist. restrs. and SS energy: 0.222 (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: 4
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -693.407096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.407096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.534656 (E_RNA)
where:
Base-Base interactions energy: -503.689
where: short stacking energy: -210.036
Base-Backbone interact. energy: -0.113
local terms energy: -189.732881
where:
bonds (distance) C4'-P energy: -30.839
bonds (distance) P-C4' energy: -36.811
flat angles C4'-P-C4' energy: -40.301
flat angles P-C4'-P energy: -25.588
tors. eta vs tors. theta energy: -56.194
Dist. restrs. and SS energy: 0.128 (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: 9
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -662.085674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.085674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.479324 (E_RNA)
where:
Base-Base interactions energy: -472.312
where: short stacking energy: -196.133
Base-Backbone interact. energy: -0.973
local terms energy: -189.194173
where:
bonds (distance) C4'-P energy: -31.543
bonds (distance) P-C4' energy: -31.749
flat angles C4'-P-C4' energy: -41.822
flat angles P-C4'-P energy: -30.168
tors. eta vs tors. theta energy: -53.912
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -666.136906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.136906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.535324 (E_RNA)
where:
Base-Base interactions energy: -474.510
where: short stacking energy: -201.802
Base-Backbone interact. energy: -0.569
local terms energy: -191.456198
where:
bonds (distance) C4'-P energy: -36.878
bonds (distance) P-C4' energy: -36.495
flat angles C4'-P-C4' energy: -36.212
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -59.728
Dist. restrs. and SS energy: 0.398 (S_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: 208
Temperature: 1.200000
Total energy: -640.082517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.082517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.248775 (E_RNA)
where:
Base-Base interactions energy: -464.157
where: short stacking energy: -190.175
Base-Backbone interact. energy: 0.711
local terms energy: -176.803021
where:
bonds (distance) C4'-P energy: -22.982
bonds (distance) P-C4' energy: -26.522
flat angles C4'-P-C4' energy: -42.080
flat angles P-C4'-P energy: -31.703
tors. eta vs tors. theta energy: -53.517
Dist. restrs. and SS energy: 0.166 (S_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: 208
Temperature: 1.250000
Total energy: -636.519547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.519547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.915880 (E_RNA)
where:
Base-Base interactions energy: -455.449
where: short stacking energy: -178.362
Base-Backbone interact. energy: 0.515
local terms energy: -181.981426
where:
bonds (distance) C4'-P energy: -36.565
bonds (distance) P-C4' energy: -35.821
flat angles C4'-P-C4' energy: -42.409
flat angles P-C4'-P energy: -28.828
tors. eta vs tors. theta energy: -38.359
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -628.775885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.775885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.156810 (E_RNA)
where:
Base-Base interactions energy: -454.336
where: short stacking energy: -182.587
Base-Backbone interact. energy: -0.653
local terms energy: -174.168441
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -26.130
flat angles C4'-P-C4' energy: -43.381
flat angles P-C4'-P energy: -25.731
tors. eta vs tors. theta energy: -50.810
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -587.357194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.357194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.459767 (E_RNA)
where:
Base-Base interactions energy: -445.526
where: short stacking energy: -178.695
Base-Backbone interact. energy: -0.655
local terms energy: -141.278679
where:
bonds (distance) C4'-P energy: -31.337
bonds (distance) P-C4' energy: -17.499
flat angles C4'-P-C4' energy: -25.560
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -46.468
Dist. restrs. and SS energy: 0.103 (S_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: 209
Temperature: 0.900000
Total energy: -727.775412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.775412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.014068 (E_RNA)
where:
Base-Base interactions energy: -519.547
where: short stacking energy: -216.991
Base-Backbone interact. energy: -1.316
local terms energy: -207.151509
where:
bonds (distance) C4'-P energy: -37.874
bonds (distance) P-C4' energy: -33.026
flat angles C4'-P-C4' energy: -45.257
flat angles P-C4'-P energy: -32.336
tors. eta vs tors. theta energy: -58.659
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -697.247578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.247578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.482286 (E_RNA)
where:
Base-Base interactions energy: -498.222
where: short stacking energy: -203.707
Base-Backbone interact. energy: -0.297
local terms energy: -198.963537
where:
bonds (distance) C4'-P energy: -34.135
bonds (distance) P-C4' energy: -39.655
flat angles C4'-P-C4' energy: -37.484
flat angles P-C4'-P energy: -32.395
tors. eta vs tors. theta energy: -55.294
Dist. restrs. and SS energy: 0.235 (S_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: 209
Temperature: 1.000000
Total energy: -689.327711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.327711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.996224 (E_RNA)
where:
Base-Base interactions energy: -488.651
where: short stacking energy: -194.419
Base-Backbone interact. energy: 1.244
local terms energy: -202.588536
where:
bonds (distance) C4'-P energy: -36.771
bonds (distance) P-C4' energy: -43.369
flat angles C4'-P-C4' energy: -40.404
flat angles P-C4'-P energy: -29.267
tors. eta vs tors. theta energy: -52.777
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -675.185205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.185205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.356235 (E_RNA)
where:
Base-Base interactions energy: -468.634
where: short stacking energy: -199.531
Base-Backbone interact. energy: -0.013
local terms energy: -206.709186
where:
bonds (distance) C4'-P energy: -36.688
bonds (distance) P-C4' energy: -40.521
flat angles C4'-P-C4' energy: -44.932
flat angles P-C4'-P energy: -26.370
tors. eta vs tors. theta energy: -58.198
Dist. restrs. and SS energy: 0.171 (S_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: 209
Temperature: 1.100000
Total energy: -662.942101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.942101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.189686 (E_RNA)
where:
Base-Base interactions energy: -469.436
where: short stacking energy: -182.201
Base-Backbone interact. energy: -1.447
local terms energy: -192.307061
where:
bonds (distance) C4'-P energy: -36.396
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -41.875
flat angles P-C4'-P energy: -27.334
tors. eta vs tors. theta energy: -54.655
Dist. restrs. and SS energy: 0.248 (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: 1
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -659.086238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.086238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.372967 (E_RNA)
where:
Base-Base interactions energy: -478.242
where: short stacking energy: -201.090
Base-Backbone interact. energy: -0.268
local terms energy: -180.863306
where:
bonds (distance) C4'-P energy: -32.926
bonds (distance) P-C4' energy: -25.906
flat angles C4'-P-C4' energy: -40.536
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -54.876
Dist. restrs. and SS energy: 0.287 (S_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: -643.688733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.688733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.079044 (E_RNA)
where:
Base-Base interactions energy: -460.413
where: short stacking energy: -192.046
Base-Backbone interact. energy: -0.396
local terms energy: -183.270130
where:
bonds (distance) C4'-P energy: -26.205
bonds (distance) P-C4' energy: -37.192
flat angles C4'-P-C4' energy: -38.070
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -59.411
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -619.628315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.628315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.221298 (E_RNA)
where:
Base-Base interactions energy: -446.312
where: short stacking energy: -188.461
Base-Backbone interact. energy: -0.354
local terms energy: -173.554942
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -28.819
flat angles C4'-P-C4' energy: -38.272
flat angles P-C4'-P energy: -24.570
tors. eta vs tors. theta energy: -54.645
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -611.902460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.902460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.814200 (E_RNA)
where:
Base-Base interactions energy: -428.980
where: short stacking energy: -171.737
Base-Backbone interact. energy: -1.245
local terms energy: -182.588664
where:
bonds (distance) C4'-P energy: -36.805
bonds (distance) P-C4' energy: -33.776
flat angles C4'-P-C4' energy: -38.759
flat angles P-C4'-P energy: -24.319
tors. eta vs tors. theta energy: -48.930
Dist. restrs. and SS energy: 0.912 (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: 6
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -596.252986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.252986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.829063 (E_RNA)
where:
Base-Base interactions energy: -433.196
where: short stacking energy: -166.766
Base-Backbone interact. energy: -0.740
local terms energy: -162.892250
where:
bonds (distance) C4'-P energy: -32.118
bonds (distance) P-C4' energy: -30.252
flat angles C4'-P-C4' energy: -40.474
flat angles P-C4'-P energy: -18.310
tors. eta vs tors. theta energy: -41.737
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -733.486853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.486853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.729266 (E_RNA)
where:
Base-Base interactions energy: -518.916
where: short stacking energy: -219.677
Base-Backbone interact. energy: -2.078
local terms energy: -212.734674
where:
bonds (distance) C4'-P energy: -37.269
bonds (distance) P-C4' energy: -37.815
flat angles C4'-P-C4' energy: -45.591
flat angles P-C4'-P energy: -34.159
tors. eta vs tors. theta energy: -57.901
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -706.720059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.720059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.932663 (E_RNA)
where:
Base-Base interactions energy: -507.148
where: short stacking energy: -216.065
Base-Backbone interact. energy: -0.278
local terms energy: -199.506287
where:
bonds (distance) C4'-P energy: -29.260
bonds (distance) P-C4' energy: -36.679
flat angles C4'-P-C4' energy: -43.721
flat angles P-C4'-P energy: -31.988
tors. eta vs tors. theta energy: -57.858
Dist. restrs. and SS energy: 0.213 (S_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: 210
Temperature: 1.000000
Total energy: -685.567890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.567890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.659858 (E_RNA)
where:
Base-Base interactions energy: -490.919
where: short stacking energy: -199.126
Base-Backbone interact. energy: -0.741
local terms energy: -193.999689
where:
bonds (distance) C4'-P energy: -33.312
bonds (distance) P-C4' energy: -32.041
flat angles C4'-P-C4' energy: -39.647
flat angles P-C4'-P energy: -33.220
tors. eta vs tors. theta energy: -55.781
Dist. restrs. and SS energy: 0.092 (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: 8
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -671.818243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.818243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.153726 (E_RNA)
where:
Base-Base interactions energy: -476.214
where: short stacking energy: -190.546
Base-Backbone interact. energy: -1.155
local terms energy: -194.784441
where:
bonds (distance) C4'-P energy: -39.770
bonds (distance) P-C4' energy: -34.705
flat angles C4'-P-C4' energy: -38.021
flat angles P-C4'-P energy: -30.150
tors. eta vs tors. theta energy: -52.138
Dist. restrs. and SS energy: 0.335 (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: 210
Temperature: 1.100000
Total energy: -669.231898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.231898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.618887 (E_RNA)
where:
Base-Base interactions energy: -468.946
where: short stacking energy: -199.546
Base-Backbone interact. energy: -0.241
local terms energy: -200.431856
where:
bonds (distance) C4'-P energy: -33.915
bonds (distance) P-C4' energy: -36.096
flat angles C4'-P-C4' energy: -42.032
flat angles P-C4'-P energy: -31.195
tors. eta vs tors. theta energy: -57.194
Dist. restrs. and SS energy: 0.387 (S_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: 210
Temperature: 1.150000
Total energy: -656.337207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.337207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.608767 (E_RNA)
where:
Base-Base interactions energy: -469.328
where: short stacking energy: -190.925
Base-Backbone interact. energy: 1.359
local terms energy: -191.639680
where:
bonds (distance) C4'-P energy: -37.692
bonds (distance) P-C4' energy: -37.654
flat angles C4'-P-C4' energy: -41.888
flat angles P-C4'-P energy: -20.186
tors. eta vs tors. theta energy: -54.220
Dist. restrs. and SS energy: 3.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -640.495054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.495054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.708730 (E_RNA)
where:
Base-Base interactions energy: -461.536
where: short stacking energy: -189.857
Base-Backbone interact. energy: -0.168
local terms energy: -179.005107
where:
bonds (distance) C4'-P energy: -34.736
bonds (distance) P-C4' energy: -33.311
flat angles C4'-P-C4' energy: -35.275
flat angles P-C4'-P energy: -27.750
tors. eta vs tors. theta energy: -47.932
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -628.994881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.994881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.608356 (E_RNA)
where:
Base-Base interactions energy: -443.755
where: short stacking energy: -182.228
Base-Backbone interact. energy: -2.653
local terms energy: -183.200669
where:
bonds (distance) C4'-P energy: -35.201
bonds (distance) P-C4' energy: -39.504
flat angles C4'-P-C4' energy: -36.625
flat angles P-C4'-P energy: -24.389
tors. eta vs tors. theta energy: -47.483
Dist. restrs. and SS energy: 0.613 (S_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: 210
Temperature: 1.300000
Total energy: -611.906477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.906477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.800944 (E_RNA)
where:
Base-Base interactions energy: -438.549
where: short stacking energy: -170.056
Base-Backbone interact. energy: 0.743
local terms energy: -174.994103
where:
bonds (distance) C4'-P energy: -33.424
bonds (distance) P-C4' energy: -28.387
flat angles C4'-P-C4' energy: -37.979
flat angles P-C4'-P energy: -25.223
tors. eta vs tors. theta energy: -49.981
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -619.066208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.066208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.273897 (E_RNA)
where:
Base-Base interactions energy: -454.034
where: short stacking energy: -180.441
Base-Backbone interact. energy: 0.003
local terms energy: -165.242632
where:
bonds (distance) C4'-P energy: -29.602
bonds (distance) P-C4' energy: -31.302
flat angles C4'-P-C4' energy: -30.099
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -50.006
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -722.996782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.996782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.258410 (E_RNA)
where:
Base-Base interactions energy: -517.199
where: short stacking energy: -207.878
Base-Backbone interact. energy: 3.197
local terms energy: -209.256441
where:
bonds (distance) C4'-P energy: -40.585
bonds (distance) P-C4' energy: -34.043
flat angles C4'-P-C4' energy: -43.388
flat angles P-C4'-P energy: -34.279
tors. eta vs tors. theta energy: -56.962
Dist. restrs. and SS energy: 0.262 (S_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: 211
Temperature: 0.950000
Total energy: -707.435564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.435564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.598687 (E_RNA)
where:
Base-Base interactions energy: -509.196
where: short stacking energy: -213.061
Base-Backbone interact. energy: -0.505
local terms energy: -197.898488
where:
bonds (distance) C4'-P energy: -37.824
bonds (distance) P-C4' energy: -23.197
flat angles C4'-P-C4' energy: -46.038
flat angles P-C4'-P energy: -34.452
tors. eta vs tors. theta energy: -56.387
Dist. restrs. and SS energy: 0.163 (S_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: 211
Temperature: 1.000000
Total energy: -686.614748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.614748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.958017 (E_RNA)
where:
Base-Base interactions energy: -489.880
where: short stacking energy: -195.708
Base-Backbone interact. energy: -0.931
local terms energy: -196.146835
where:
bonds (distance) C4'-P energy: -35.818
bonds (distance) P-C4' energy: -42.486
flat angles C4'-P-C4' energy: -38.807
flat angles P-C4'-P energy: -29.446
tors. eta vs tors. theta energy: -49.589
Dist. restrs. and SS energy: 0.343 (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: 8
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -678.537154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.537154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.824536 (E_RNA)
where:
Base-Base interactions energy: -475.500
where: short stacking energy: -186.893
Base-Backbone interact. energy: 0.937
local terms energy: -204.261784
where:
bonds (distance) C4'-P energy: -36.270
bonds (distance) P-C4' energy: -40.290
flat angles C4'-P-C4' energy: -43.245
flat angles P-C4'-P energy: -31.190
tors. eta vs tors. theta energy: -53.267
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -689.918705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.918705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.201108 (E_RNA)
where:
Base-Base interactions energy: -498.392
where: short stacking energy: -209.472
Base-Backbone interact. energy: -0.419
local terms energy: -191.389932
where:
bonds (distance) C4'-P energy: -26.600
bonds (distance) P-C4' energy: -37.285
flat angles C4'-P-C4' energy: -39.860
flat angles P-C4'-P energy: -29.065
tors. eta vs tors. theta energy: -58.580
Dist. restrs. and SS energy: 0.282 (S_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: 211
Temperature: 1.150000
Total energy: -653.662587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.662587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.179543 (E_RNA)
where:
Base-Base interactions energy: -463.778
where: short stacking energy: -189.616
Base-Backbone interact. energy: -0.053
local terms energy: -190.348459
where:
bonds (distance) C4'-P energy: -38.430
bonds (distance) P-C4' energy: -33.792
flat angles C4'-P-C4' energy: -39.817
flat angles P-C4'-P energy: -25.201
tors. eta vs tors. theta energy: -53.108
Dist. restrs. and SS energy: 0.517 (S_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: 211
Temperature: 1.200000
Total energy: -646.672098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.672098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.453888 (E_RNA)
where:
Base-Base interactions energy: -454.696
where: short stacking energy: -183.597
Base-Backbone interact. energy: -0.230
local terms energy: -192.527431
where:
bonds (distance) C4'-P energy: -31.130
bonds (distance) P-C4' energy: -36.939
flat angles C4'-P-C4' energy: -38.884
flat angles P-C4'-P energy: -31.192
tors. eta vs tors. theta energy: -54.383
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -618.496149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.496149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.834299 (E_RNA)
where:
Base-Base interactions energy: -449.506
where: short stacking energy: -181.071
Base-Backbone interact. energy: -1.376
local terms energy: -167.952485
where:
bonds (distance) C4'-P energy: -32.988
bonds (distance) P-C4' energy: -27.282
flat angles C4'-P-C4' energy: -39.485
flat angles P-C4'-P energy: -26.770
tors. eta vs tors. theta energy: -41.428
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -627.001433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.001433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.249219 (E_RNA)
where:
Base-Base interactions energy: -456.070
where: short stacking energy: -183.984
Base-Backbone interact. energy: 1.172
local terms energy: -172.350463
where:
bonds (distance) C4'-P energy: -32.447
bonds (distance) P-C4' energy: -26.612
flat angles C4'-P-C4' energy: -39.823
flat angles P-C4'-P energy: -24.776
tors. eta vs tors. theta energy: -48.692
Dist. restrs. and SS energy: 0.248 (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: 5
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -611.605642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.605642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.966492 (E_RNA)
where:
Base-Base interactions energy: -436.127
where: short stacking energy: -176.823
Base-Backbone interact. energy: -0.241
local terms energy: -175.598607
where:
bonds (distance) C4'-P energy: -25.852
bonds (distance) P-C4' energy: -33.469
flat angles C4'-P-C4' energy: -35.162
flat angles P-C4'-P energy: -33.947
tors. eta vs tors. theta energy: -47.168
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -723.614663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.614663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.911363 (E_RNA)
where:
Base-Base interactions energy: -516.714
where: short stacking energy: -216.231
Base-Backbone interact. energy: -0.554
local terms energy: -206.643066
where:
bonds (distance) C4'-P energy: -37.756
bonds (distance) P-C4' energy: -36.397
flat angles C4'-P-C4' energy: -45.481
flat angles P-C4'-P energy: -28.187
tors. eta vs tors. theta energy: -58.822
Dist. restrs. and SS energy: 0.297 (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: 3
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -706.266091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.266091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.679910 (E_RNA)
where:
Base-Base interactions energy: -501.337
where: short stacking energy: -205.476
Base-Backbone interact. energy: -0.673
local terms energy: -204.670357
where:
bonds (distance) C4'-P energy: -39.171
bonds (distance) P-C4' energy: -35.749
flat angles C4'-P-C4' energy: -41.825
flat angles P-C4'-P energy: -30.580
tors. eta vs tors. theta energy: -57.346
Dist. restrs. and SS energy: 0.414 (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: 8
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -677.826262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.826262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.178503 (E_RNA)
where:
Base-Base interactions energy: -486.357
where: short stacking energy: -196.201
Base-Backbone interact. energy: -0.654
local terms energy: -191.167450
where:
bonds (distance) C4'-P energy: -35.325
bonds (distance) P-C4' energy: -36.526
flat angles C4'-P-C4' energy: -39.785
flat angles P-C4'-P energy: -25.498
tors. eta vs tors. theta energy: -54.034
Dist. restrs. and SS energy: 0.352 (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: 4
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -667.715916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.715916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.021821 (E_RNA)
where:
Base-Base interactions energy: -485.895
where: short stacking energy: -204.427
Base-Backbone interact. energy: 2.207
local terms energy: -184.332965
where:
bonds (distance) C4'-P energy: -29.640
bonds (distance) P-C4' energy: -38.612
flat angles C4'-P-C4' energy: -41.364
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -49.579
Dist. restrs. and SS energy: 0.306 (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: 1
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -678.309569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.309569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.871354 (E_RNA)
where:
Base-Base interactions energy: -482.091
where: short stacking energy: -205.064
Base-Backbone interact. energy: -0.261
local terms energy: -196.519405
where:
bonds (distance) C4'-P energy: -41.454
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -43.007
flat angles P-C4'-P energy: -33.420
tors. eta vs tors. theta energy: -60.869
Dist. restrs. and SS energy: 0.562 (S_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: 212
Temperature: 1.150000
Total energy: -648.256035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.256035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.558281 (E_RNA)
where:
Base-Base interactions energy: -460.856
where: short stacking energy: -182.984
Base-Backbone interact. energy: -0.586
local terms energy: -187.115989
where:
bonds (distance) C4'-P energy: -36.488
bonds (distance) P-C4' energy: -33.025
flat angles C4'-P-C4' energy: -38.164
flat angles P-C4'-P energy: -28.437
tors. eta vs tors. theta energy: -51.002
Dist. restrs. and SS energy: 0.302 (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: 6
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -651.947794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.947794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.366787 (E_RNA)
where:
Base-Base interactions energy: -468.626
where: short stacking energy: -190.402
Base-Backbone interact. energy: 0.144
local terms energy: -183.885254
where:
bonds (distance) C4'-P energy: -31.635
bonds (distance) P-C4' energy: -34.254
flat angles C4'-P-C4' energy: -38.890
flat angles P-C4'-P energy: -25.196
tors. eta vs tors. theta energy: -53.910
Dist. restrs. and SS energy: 0.419 (S_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: 212
Temperature: 1.250000
Total energy: -624.866332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.866332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.277136 (E_RNA)
where:
Base-Base interactions energy: -456.745
where: short stacking energy: -183.095
Base-Backbone interact. energy: -0.989
local terms energy: -167.543081
where:
bonds (distance) C4'-P energy: -32.834
bonds (distance) P-C4' energy: -34.138
flat angles C4'-P-C4' energy: -30.510
flat angles P-C4'-P energy: -25.505
tors. eta vs tors. theta energy: -44.556
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -618.627126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.627126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.879861 (E_RNA)
where:
Base-Base interactions energy: -451.356
where: short stacking energy: -184.140
Base-Backbone interact. energy: -0.541
local terms energy: -166.983159
where:
bonds (distance) C4'-P energy: -31.245
bonds (distance) P-C4' energy: -22.047
flat angles C4'-P-C4' energy: -33.960
flat angles P-C4'-P energy: -28.039
tors. eta vs tors. theta energy: -51.692
Dist. restrs. and SS energy: 0.253 (S_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: 212
Temperature: 1.350000
Total energy: -604.100014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.100014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.030582 (E_RNA)
where:
Base-Base interactions energy: -445.902
where: short stacking energy: -180.343
Base-Backbone interact. energy: -0.691
local terms energy: -158.437236
where:
bonds (distance) C4'-P energy: -22.253
bonds (distance) P-C4' energy: -24.962
flat angles C4'-P-C4' energy: -36.667
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -53.739
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -726.899891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.899891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.119143 (E_RNA)
where:
Base-Base interactions energy: -518.412
where: short stacking energy: -216.293
Base-Backbone interact. energy: -0.765
local terms energy: -207.942517
where:
bonds (distance) C4'-P energy: -33.162
bonds (distance) P-C4' energy: -40.955
flat angles C4'-P-C4' energy: -42.875
flat angles P-C4'-P energy: -28.234
tors. eta vs tors. theta energy: -62.716
Dist. restrs. and SS energy: 0.219 (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: 213
Temperature: 0.950000
Total energy: -692.403612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.403612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.460370 (E_RNA)
where:
Base-Base interactions energy: -505.328
where: short stacking energy: -197.180
Base-Backbone interact. energy: -0.880
local terms energy: -186.252072
where:
bonds (distance) C4'-P energy: -33.967
bonds (distance) P-C4' energy: -32.636
flat angles C4'-P-C4' energy: -40.733
flat angles P-C4'-P energy: -28.745
tors. eta vs tors. theta energy: -50.171
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -689.255481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.255481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.590698 (E_RNA)
where:
Base-Base interactions energy: -493.359
where: short stacking energy: -203.122
Base-Backbone interact. energy: -1.020
local terms energy: -195.211832
where:
bonds (distance) C4'-P energy: -32.866
bonds (distance) P-C4' energy: -35.687
flat angles C4'-P-C4' energy: -43.093
flat angles P-C4'-P energy: -29.801
tors. eta vs tors. theta energy: -53.765
Dist. restrs. and SS energy: 0.335 (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: 213
Temperature: 1.050000
Total energy: -668.659036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.659036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.936578 (E_RNA)
where:
Base-Base interactions energy: -475.127
where: short stacking energy: -196.238
Base-Backbone interact. energy: -0.515
local terms energy: -193.294822
where:
bonds (distance) C4'-P energy: -36.412
bonds (distance) P-C4' energy: -32.658
flat angles C4'-P-C4' energy: -42.474
flat angles P-C4'-P energy: -29.294
tors. eta vs tors. theta energy: -52.456
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -644.683568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.683568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.060852 (E_RNA)
where:
Base-Base interactions energy: -462.736
where: short stacking energy: -185.839
Base-Backbone interact. energy: -0.234
local terms energy: -182.091094
where:
bonds (distance) C4'-P energy: -33.058
bonds (distance) P-C4' energy: -29.855
flat angles C4'-P-C4' energy: -40.436
flat angles P-C4'-P energy: -30.632
tors. eta vs tors. theta energy: -48.109
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -655.219684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.219684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.977345 (E_RNA)
where:
Base-Base interactions energy: -470.483
where: short stacking energy: -198.394
Base-Backbone interact. energy: 0.561
local terms energy: -186.054923
where:
bonds (distance) C4'-P energy: -31.850
bonds (distance) P-C4' energy: -35.903
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -32.217
tors. eta vs tors. theta energy: -55.412
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -640.624364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.624364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.134746 (E_RNA)
where:
Base-Base interactions energy: -460.420
where: short stacking energy: -187.700
Base-Backbone interact. energy: -0.630
local terms energy: -180.084643
where:
bonds (distance) C4'-P energy: -31.557
bonds (distance) P-C4' energy: -33.006
flat angles C4'-P-C4' energy: -38.256
flat angles P-C4'-P energy: -26.104
tors. eta vs tors. theta energy: -51.162
Dist. restrs. and SS energy: 0.510 (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: 5
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -620.378839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.378839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.736801 (E_RNA)
where:
Base-Base interactions energy: -448.654
where: short stacking energy: -175.678
Base-Backbone interact. energy: -1.085
local terms energy: -170.997712
where:
bonds (distance) C4'-P energy: -27.131
bonds (distance) P-C4' energy: -35.022
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -26.666
tors. eta vs tors. theta energy: -49.932
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -626.958539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.958539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.559973 (E_RNA)
where:
Base-Base interactions energy: -455.619
where: short stacking energy: -187.077
Base-Backbone interact. energy: -1.585
local terms energy: -170.356285
where:
bonds (distance) C4'-P energy: -24.128
bonds (distance) P-C4' energy: -29.003
flat angles C4'-P-C4' energy: -36.878
flat angles P-C4'-P energy: -29.682
tors. eta vs tors. theta energy: -50.666
Dist. restrs. and SS energy: 0.601 (S_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: 213
Temperature: 1.350000
Total energy: -611.267237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.267237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.866034 (E_RNA)
where:
Base-Base interactions energy: -432.764
where: short stacking energy: -176.161
Base-Backbone interact. energy: -0.285
local terms energy: -178.816897
where:
bonds (distance) C4'-P energy: -28.954
bonds (distance) P-C4' energy: -27.632
flat angles C4'-P-C4' energy: -41.468
flat angles P-C4'-P energy: -28.977
tors. eta vs tors. theta energy: -51.787
Dist. restrs. and SS energy: 0.599 (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: 2
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -737.072518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.072518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.409063 (E_RNA)
where:
Base-Base interactions energy: -516.137
where: short stacking energy: -218.763
Base-Backbone interact. energy: -0.495
local terms energy: -220.777117
where:
bonds (distance) C4'-P energy: -39.948
bonds (distance) P-C4' energy: -44.293
flat angles C4'-P-C4' energy: -45.830
flat angles P-C4'-P energy: -30.179
tors. eta vs tors. theta energy: -60.527
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -694.095814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.095814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.473189 (E_RNA)
where:
Base-Base interactions energy: -492.684
where: short stacking energy: -201.464
Base-Backbone interact. energy: -1.242
local terms energy: -200.547389
where:
bonds (distance) C4'-P energy: -36.604
bonds (distance) P-C4' energy: -38.181
flat angles C4'-P-C4' energy: -41.813
flat angles P-C4'-P energy: -29.728
tors. eta vs tors. theta energy: -54.221
Dist. restrs. and SS energy: 0.377 (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: 1
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -709.192543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.192543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.569132 (E_RNA)
where:
Base-Base interactions energy: -500.841
where: short stacking energy: -218.247
Base-Backbone interact. energy: -0.027
local terms energy: -208.701176
where:
bonds (distance) C4'-P energy: -39.568
bonds (distance) P-C4' energy: -30.718
flat angles C4'-P-C4' energy: -43.502
flat angles P-C4'-P energy: -33.316
tors. eta vs tors. theta energy: -61.597
Dist. restrs. and SS energy: 0.377 (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: 3
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -678.091420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.091420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.617661 (E_RNA)
where:
Base-Base interactions energy: -484.241
where: short stacking energy: -198.968
Base-Backbone interact. energy: 0.072
local terms energy: -194.448954
where:
bonds (distance) C4'-P energy: -31.058
bonds (distance) P-C4' energy: -33.038
flat angles C4'-P-C4' energy: -45.223
flat angles P-C4'-P energy: -33.620
tors. eta vs tors. theta energy: -51.510
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -661.574930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.574930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.833540 (E_RNA)
where:
Base-Base interactions energy: -479.671
where: short stacking energy: -188.831
Base-Backbone interact. energy: -0.557
local terms energy: -181.604848
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -29.292
flat angles C4'-P-C4' energy: -40.887
flat angles P-C4'-P energy: -27.795
tors. eta vs tors. theta energy: -56.008
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -644.413732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.413732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.589848 (E_RNA)
where:
Base-Base interactions energy: -465.363
where: short stacking energy: -185.786
Base-Backbone interact. energy: -0.206
local terms energy: -179.020920
where:
bonds (distance) C4'-P energy: -37.709
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -41.921
flat angles P-C4'-P energy: -27.346
tors. eta vs tors. theta energy: -50.963
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -649.099278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.099278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.321974 (E_RNA)
where:
Base-Base interactions energy: -463.815
where: short stacking energy: -185.440
Base-Backbone interact. energy: -0.257
local terms energy: -185.250151
where:
bonds (distance) C4'-P energy: -32.383
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -45.519
flat angles P-C4'-P energy: -25.266
tors. eta vs tors. theta energy: -52.429
Dist. restrs. and SS energy: 0.223 (S_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: 214
Temperature: 1.250000
Total energy: -629.877235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.877235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.484911 (E_RNA)
where:
Base-Base interactions energy: -462.523
where: short stacking energy: -191.780
Base-Backbone interact. energy: -0.972
local terms energy: -166.989805
where:
bonds (distance) C4'-P energy: -24.170
bonds (distance) P-C4' energy: -28.286
flat angles C4'-P-C4' energy: -39.707
flat angles P-C4'-P energy: -29.394
tors. eta vs tors. theta energy: -45.433
Dist. restrs. and SS energy: 0.608 (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: 7
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -611.600799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.600799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.179424 (E_RNA)
where:
Base-Base interactions energy: -447.472
where: short stacking energy: -185.417
Base-Backbone interact. energy: -0.397
local terms energy: -166.310675
where:
bonds (distance) C4'-P energy: -28.779
bonds (distance) P-C4' energy: -29.397
flat angles C4'-P-C4' energy: -40.366
flat angles P-C4'-P energy: -18.318
tors. eta vs tors. theta energy: -49.450
Dist. restrs. and SS energy: 2.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -602.944151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.944151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.267294 (E_RNA)
where:
Base-Base interactions energy: -436.269
where: short stacking energy: -169.407
Base-Backbone interact. energy: -0.212
local terms energy: -166.786419
where:
bonds (distance) C4'-P energy: -25.852
bonds (distance) P-C4' energy: -33.793
flat angles C4'-P-C4' energy: -27.247
flat angles P-C4'-P energy: -30.924
tors. eta vs tors. theta energy: -48.970
Dist. restrs. and SS energy: 0.323 (S_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: 215
Temperature: 0.900000
Total energy: -727.173893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.173893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.781015 (E_RNA)
where:
Base-Base interactions energy: -517.203
where: short stacking energy: -217.370
Base-Backbone interact. energy: 0.210
local terms energy: -210.787624
where:
bonds (distance) C4'-P energy: -39.778
bonds (distance) P-C4' energy: -43.603
flat angles C4'-P-C4' energy: -38.830
flat angles P-C4'-P energy: -26.004
tors. eta vs tors. theta energy: -62.571
Dist. restrs. and SS energy: 0.607 (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: 8
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -703.314139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.314139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.881208 (E_RNA)
where:
Base-Base interactions energy: -502.138
where: short stacking energy: -195.183
Base-Backbone interact. energy: -0.734
local terms energy: -201.008742
where:
bonds (distance) C4'-P energy: -35.267
bonds (distance) P-C4' energy: -38.827
flat angles C4'-P-C4' energy: -45.616
flat angles P-C4'-P energy: -29.642
tors. eta vs tors. theta energy: -51.656
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -709.838344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.838344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.266687 (E_RNA)
where:
Base-Base interactions energy: -505.513
where: short stacking energy: -218.905
Base-Backbone interact. energy: -0.509
local terms energy: -204.244666
where:
bonds (distance) C4'-P energy: -28.447
bonds (distance) P-C4' energy: -37.181
flat angles C4'-P-C4' energy: -46.723
flat angles P-C4'-P energy: -29.509
tors. eta vs tors. theta energy: -62.385
Dist. restrs. and SS energy: 0.428 (S_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: 215
Temperature: 1.050000
Total energy: -687.478753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.478753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.644521 (E_RNA)
where:
Base-Base interactions energy: -494.652
where: short stacking energy: -198.191
Base-Backbone interact. energy: -0.955
local terms energy: -192.036798
where:
bonds (distance) C4'-P energy: -32.326
bonds (distance) P-C4' energy: -35.306
flat angles C4'-P-C4' energy: -45.017
flat angles P-C4'-P energy: -26.653
tors. eta vs tors. theta energy: -52.735
Dist. restrs. and SS energy: 0.166 (S_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: 215
Temperature: 1.100000
Total energy: -651.388036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.388036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.814873 (E_RNA)
where:
Base-Base interactions energy: -465.278
where: short stacking energy: -189.443
Base-Backbone interact. energy: -0.745
local terms energy: -185.791880
where:
bonds (distance) C4'-P energy: -27.584
bonds (distance) P-C4' energy: -36.675
flat angles C4'-P-C4' energy: -41.743
flat angles P-C4'-P energy: -28.045
tors. eta vs tors. theta energy: -51.744
Dist. restrs. and SS energy: 0.427 (S_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: -661.807217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.807217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.991815 (E_RNA)
where:
Base-Base interactions energy: -485.162
where: short stacking energy: -200.630
Base-Backbone interact. energy: -1.605
local terms energy: -175.223956
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -27.313
flat angles C4'-P-C4' energy: -42.483
flat angles P-C4'-P energy: -23.498
tors. eta vs tors. theta energy: -53.589
Dist. restrs. and SS energy: 0.185 (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: 9
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -648.665738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.665738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.980192 (E_RNA)
where:
Base-Base interactions energy: -456.416
where: short stacking energy: -184.271
Base-Backbone interact. energy: -0.686
local terms energy: -191.877713
where:
bonds (distance) C4'-P energy: -38.291
bonds (distance) P-C4' energy: -35.016
flat angles C4'-P-C4' energy: -39.307
flat angles P-C4'-P energy: -31.005
tors. eta vs tors. theta energy: -48.259
Dist. restrs. and SS energy: 0.314 (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: 7
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -629.757966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.757966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.730148 (E_RNA)
where:
Base-Base interactions energy: -439.719
where: short stacking energy: -174.299
Base-Backbone interact. energy: -0.746
local terms energy: -190.265458
where:
bonds (distance) C4'-P energy: -38.606
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -41.071
flat angles P-C4'-P energy: -29.077
tors. eta vs tors. theta energy: -49.459
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -621.216863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.216863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.892933 (E_RNA)
where:
Base-Base interactions energy: -454.003
where: short stacking energy: -188.591
Base-Backbone interact. energy: 0.365
local terms energy: -168.255039
where:
bonds (distance) C4'-P energy: -29.741
bonds (distance) P-C4' energy: -24.627
flat angles C4'-P-C4' energy: -35.523
flat angles P-C4'-P energy: -26.826
tors. eta vs tors. theta energy: -51.537
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -603.022321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.022321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.746727 (E_RNA)
where:
Base-Base interactions energy: -435.962
where: short stacking energy: -182.467
Base-Backbone interact. energy: -0.385
local terms energy: -167.399775
where:
bonds (distance) C4'-P energy: -40.406
bonds (distance) P-C4' energy: -22.665
flat angles C4'-P-C4' energy: -35.177
flat angles P-C4'-P energy: -19.301
tors. eta vs tors. theta energy: -49.850
Dist. restrs. and SS energy: 0.724 (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: 2
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -710.826830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.826830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.931073 (E_RNA)
where:
Base-Base interactions energy: -501.346
where: short stacking energy: -213.831
Base-Backbone interact. energy: -0.436
local terms energy: -209.148676
where:
bonds (distance) C4'-P energy: -37.849
bonds (distance) P-C4' energy: -38.062
flat angles C4'-P-C4' energy: -47.438
flat angles P-C4'-P energy: -24.430
tors. eta vs tors. theta energy: -61.370
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -709.396177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.396177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.064431 (E_RNA)
where:
Base-Base interactions energy: -518.897
where: short stacking energy: -204.880
Base-Backbone interact. energy: -0.562
local terms energy: -190.605263
where:
bonds (distance) C4'-P energy: -29.351
bonds (distance) P-C4' energy: -40.075
flat angles C4'-P-C4' energy: -39.530
flat angles P-C4'-P energy: -30.226
tors. eta vs tors. theta energy: -51.424
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -695.586607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.586607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.002032 (E_RNA)
where:
Base-Base interactions energy: -489.839
where: short stacking energy: -206.520
Base-Backbone interact. energy: -0.579
local terms energy: -205.584396
where:
bonds (distance) C4'-P energy: -37.025
bonds (distance) P-C4' energy: -38.196
flat angles C4'-P-C4' energy: -43.338
flat angles P-C4'-P energy: -24.314
tors. eta vs tors. theta energy: -62.712
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -694.820655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.820655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.324028 (E_RNA)
where:
Base-Base interactions energy: -496.556
where: short stacking energy: -200.615
Base-Backbone interact. energy: -0.483
local terms energy: -198.284562
where:
bonds (distance) C4'-P energy: -32.702
bonds (distance) P-C4' energy: -39.258
flat angles C4'-P-C4' energy: -41.682
flat angles P-C4'-P energy: -27.708
tors. eta vs tors. theta energy: -56.935
Dist. restrs. and SS energy: 0.503 (S_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: -662.401919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.401919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.898642 (E_RNA)
where:
Base-Base interactions energy: -473.623
where: short stacking energy: -199.518
Base-Backbone interact. energy: -1.187
local terms energy: -188.088789
where:
bonds (distance) C4'-P energy: -38.764
bonds (distance) P-C4' energy: -29.030
flat angles C4'-P-C4' energy: -37.675
flat angles P-C4'-P energy: -31.166
tors. eta vs tors. theta energy: -51.454
Dist. restrs. and SS energy: 0.497 (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: 4
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -637.006656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.006656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.860659 (E_RNA)
where:
Base-Base interactions energy: -464.206
where: short stacking energy: -182.948
Base-Backbone interact. energy: 0.066
local terms energy: -173.721022
where:
bonds (distance) C4'-P energy: -33.526
bonds (distance) P-C4' energy: -25.180
flat angles C4'-P-C4' energy: -36.720
flat angles P-C4'-P energy: -24.547
tors. eta vs tors. theta energy: -53.747
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -646.466256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.466256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.752629 (E_RNA)
where:
Base-Base interactions energy: -466.726
where: short stacking energy: -184.961
Base-Backbone interact. energy: -0.030
local terms energy: -179.996054
where:
bonds (distance) C4'-P energy: -31.715
bonds (distance) P-C4' energy: -35.246
flat angles C4'-P-C4' energy: -40.294
flat angles P-C4'-P energy: -25.295
tors. eta vs tors. theta energy: -47.446
Dist. restrs. and SS energy: 0.286 (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: 7
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -629.637837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.637837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.509758 (E_RNA)
where:
Base-Base interactions energy: -446.792
where: short stacking energy: -179.321
Base-Backbone interact. energy: -1.015
local terms energy: -182.703158
where:
bonds (distance) C4'-P energy: -40.719
bonds (distance) P-C4' energy: -38.810
flat angles C4'-P-C4' energy: -38.443
flat angles P-C4'-P energy: -23.616
tors. eta vs tors. theta energy: -41.115
Dist. restrs. and SS energy: 0.872 (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: 216
Temperature: 1.300000
Total energy: -623.659844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.659844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.164545 (E_RNA)
where:
Base-Base interactions energy: -441.797
where: short stacking energy: -184.545
Base-Backbone interact. energy: -0.174
local terms energy: -183.194038
where:
bonds (distance) C4'-P energy: -34.864
bonds (distance) P-C4' energy: -37.689
flat angles C4'-P-C4' energy: -36.958
flat angles P-C4'-P energy: -28.685
tors. eta vs tors. theta energy: -44.998
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: 10, replica: 5
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -601.927181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.927181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.508588 (E_RNA)
where:
Base-Base interactions energy: -428.542
where: short stacking energy: -175.018
Base-Backbone interact. energy: -1.028
local terms energy: -172.938647
where:
bonds (distance) C4'-P energy: -32.418
bonds (distance) P-C4' energy: -37.444
flat angles C4'-P-C4' energy: -32.673
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -50.412
Dist. restrs. and SS energy: 0.581 (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: 2
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -724.177845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.177845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.588524 (E_RNA)
where:
Base-Base interactions energy: -513.748
where: short stacking energy: -213.247
Base-Backbone interact. energy: -0.272
local terms energy: -210.567604
where:
bonds (distance) C4'-P energy: -38.815
bonds (distance) P-C4' energy: -37.235
flat angles C4'-P-C4' energy: -44.314
flat angles P-C4'-P energy: -28.874
tors. eta vs tors. theta energy: -61.330
Dist. restrs. and SS energy: 0.411 (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: 8
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -703.194956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.194956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.378509 (E_RNA)
where:
Base-Base interactions energy: -507.654
where: short stacking energy: -204.340
Base-Backbone interact. energy: -0.255
local terms energy: -195.469590
where:
bonds (distance) C4'-P energy: -32.517
bonds (distance) P-C4' energy: -37.803
flat angles C4'-P-C4' energy: -38.750
flat angles P-C4'-P energy: -33.103
tors. eta vs tors. theta energy: -53.296
Dist. restrs. and SS energy: 0.184 (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: 1
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -697.436193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.436193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.619743 (E_RNA)
where:
Base-Base interactions energy: -483.173
where: short stacking energy: -207.380
Base-Backbone interact. energy: 1.294
local terms energy: -215.740713
where:
bonds (distance) C4'-P energy: -34.602
bonds (distance) P-C4' energy: -43.237
flat angles C4'-P-C4' energy: -42.071
flat angles P-C4'-P energy: -34.489
tors. eta vs tors. theta energy: -61.341
Dist. restrs. and SS energy: 0.184 (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: 3
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -686.711470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.711470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.904797 (E_RNA)
where:
Base-Base interactions energy: -493.839
where: short stacking energy: -212.760
Base-Backbone interact. energy: -0.712
local terms energy: -192.353658
where:
bonds (distance) C4'-P energy: -35.228
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -41.362
flat angles P-C4'-P energy: -32.929
tors. eta vs tors. theta energy: -53.854
Dist. restrs. and SS energy: 0.193 (S_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: 217
Temperature: 1.100000
Total energy: -656.019053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.019053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.388203 (E_RNA)
where:
Base-Base interactions energy: -483.555
where: short stacking energy: -199.676
Base-Backbone interact. energy: 0.169
local terms energy: -173.002315
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -38.539
flat angles C4'-P-C4' energy: -36.651
flat angles P-C4'-P energy: -20.841
tors. eta vs tors. theta energy: -48.609
Dist. restrs. and SS energy: 0.369 (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: 4
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -652.817972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.817972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.402895 (E_RNA)
where:
Base-Base interactions energy: -473.795
where: short stacking energy: -181.942
Base-Backbone interact. energy: -0.983
local terms energy: -178.624962
where:
bonds (distance) C4'-P energy: -32.246
bonds (distance) P-C4' energy: -34.084
flat angles C4'-P-C4' energy: -37.390
flat angles P-C4'-P energy: -23.580
tors. eta vs tors. theta energy: -51.325
Dist. restrs. and SS energy: 0.585 (S_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: 217
Temperature: 1.200000
Total energy: -638.667098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.667098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.994252 (E_RNA)
where:
Base-Base interactions energy: -463.069
where: short stacking energy: -192.351
Base-Backbone interact. energy: -0.530
local terms energy: -175.396139
where:
bonds (distance) C4'-P energy: -34.231
bonds (distance) P-C4' energy: -31.856
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -29.182
tors. eta vs tors. theta energy: -50.467
Dist. restrs. and SS energy: 0.327 (S_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: 217
Temperature: 1.250000
Total energy: -625.178153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.178153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.990136 (E_RNA)
where:
Base-Base interactions energy: -433.853
where: short stacking energy: -174.879
Base-Backbone interact. energy: -0.458
local terms energy: -191.679073
where:
bonds (distance) C4'-P energy: -33.002
bonds (distance) P-C4' energy: -35.047
flat angles C4'-P-C4' energy: -42.960
flat angles P-C4'-P energy: -28.932
tors. eta vs tors. theta energy: -51.739
Dist. restrs. and SS energy: 0.812 (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: 7
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -600.191454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.191454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.927572 (E_RNA)
where:
Base-Base interactions energy: -429.658
where: short stacking energy: -174.008
Base-Backbone interact. energy: -0.039
local terms energy: -171.230153
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -38.931
flat angles C4'-P-C4' energy: -41.929
flat angles P-C4'-P energy: -17.749
tors. eta vs tors. theta energy: -44.371
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -598.565240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.565240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.451525 (E_RNA)
where:
Base-Base interactions energy: -430.970
where: short stacking energy: -176.053
Base-Backbone interact. energy: -0.974
local terms energy: -167.506958
where:
bonds (distance) C4'-P energy: -34.558
bonds (distance) P-C4' energy: -23.655
flat angles C4'-P-C4' energy: -35.157
flat angles P-C4'-P energy: -26.856
tors. eta vs tors. theta energy: -47.283
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -724.275276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.275276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.403681 (E_RNA)
where:
Base-Base interactions energy: -504.316
where: short stacking energy: -204.127
Base-Backbone interact. energy: -0.154
local terms energy: -219.933404
where:
bonds (distance) C4'-P energy: -40.332
bonds (distance) P-C4' energy: -40.265
flat angles C4'-P-C4' energy: -44.741
flat angles P-C4'-P energy: -34.054
tors. eta vs tors. theta energy: -60.541
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -714.269840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.269840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.744701 (E_RNA)
where:
Base-Base interactions energy: -507.006
where: short stacking energy: -204.871
Base-Backbone interact. energy: 0.892
local terms energy: -208.630957
where:
bonds (distance) C4'-P energy: -40.986
bonds (distance) P-C4' energy: -38.751
flat angles C4'-P-C4' energy: -44.455
flat angles P-C4'-P energy: -33.272
tors. eta vs tors. theta energy: -51.166
Dist. restrs. and SS energy: 0.475 (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: 1
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -683.431923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.431923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.748828 (E_RNA)
where:
Base-Base interactions energy: -492.842
where: short stacking energy: -205.370
Base-Backbone interact. energy: -1.103
local terms energy: -189.803295
where:
bonds (distance) C4'-P energy: -31.631
bonds (distance) P-C4' energy: -33.408
flat angles C4'-P-C4' energy: -42.181
flat angles P-C4'-P energy: -25.064
tors. eta vs tors. theta energy: -57.518
Dist. restrs. and SS energy: 0.317 (S_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: 218
Temperature: 1.050000
Total energy: -671.391577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.391577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.546117 (E_RNA)
where:
Base-Base interactions energy: -497.246
where: short stacking energy: -197.606
Base-Backbone interact. energy: -0.222
local terms energy: -174.078134
where:
bonds (distance) C4'-P energy: -23.894
bonds (distance) P-C4' energy: -36.050
flat angles C4'-P-C4' energy: -39.791
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -53.314
Dist. restrs. and SS energy: 0.155 (S_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: 218
Temperature: 1.100000
Total energy: -671.741037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.741037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.030817 (E_RNA)
where:
Base-Base interactions energy: -475.487
where: short stacking energy: -196.698
Base-Backbone interact. energy: -0.410
local terms energy: -196.134113
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -39.633
flat angles C4'-P-C4' energy: -42.207
flat angles P-C4'-P energy: -32.506
tors. eta vs tors. theta energy: -53.173
Dist. restrs. and SS energy: 0.290 (S_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: 218
Temperature: 1.150000
Total energy: -639.641768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.641768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.505281 (E_RNA)
where:
Base-Base interactions energy: -454.292
where: short stacking energy: -194.700
Base-Backbone interact. energy: -0.147
local terms energy: -186.066049
where:
bonds (distance) C4'-P energy: -32.629
bonds (distance) P-C4' energy: -29.818
flat angles C4'-P-C4' energy: -37.424
flat angles P-C4'-P energy: -27.458
tors. eta vs tors. theta energy: -58.736
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -625.017737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.017737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.773551 (E_RNA)
where:
Base-Base interactions energy: -442.401
where: short stacking energy: -182.789
Base-Backbone interact. energy: -1.208
local terms energy: -182.164565
where:
bonds (distance) C4'-P energy: -32.118
bonds (distance) P-C4' energy: -35.589
flat angles C4'-P-C4' energy: -36.477
flat angles P-C4'-P energy: -27.205
tors. eta vs tors. theta energy: -50.775
Dist. restrs. and SS energy: 0.756 (S_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: 218
Temperature: 1.250000
Total energy: -627.394865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.394865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.622691 (E_RNA)
where:
Base-Base interactions energy: -453.973
where: short stacking energy: -183.363
Base-Backbone interact. energy: -0.035
local terms energy: -173.614397
where:
bonds (distance) C4'-P energy: -30.237
bonds (distance) P-C4' energy: -30.097
flat angles C4'-P-C4' energy: -36.211
flat angles P-C4'-P energy: -25.425
tors. eta vs tors. theta energy: -51.644
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -604.206591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.206591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.898315 (E_RNA)
where:
Base-Base interactions energy: -442.512
where: short stacking energy: -178.489
Base-Backbone interact. energy: -0.350
local terms energy: -162.036775
where:
bonds (distance) C4'-P energy: -27.805
bonds (distance) P-C4' energy: -30.309
flat angles C4'-P-C4' energy: -37.522
flat angles P-C4'-P energy: -23.482
tors. eta vs tors. theta energy: -42.918
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -604.724073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.724073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.231893 (E_RNA)
where:
Base-Base interactions energy: -438.473
where: short stacking energy: -175.098
Base-Backbone interact. energy: -0.601
local terms energy: -166.157520
where:
bonds (distance) C4'-P energy: -29.350
bonds (distance) P-C4' energy: -33.633
flat angles C4'-P-C4' energy: -39.968
flat angles P-C4'-P energy: -15.421
tors. eta vs tors. theta energy: -47.785
Dist. restrs. and SS energy: 0.508 (S_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: 219
Temperature: 0.900000
Total energy: -714.182050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.182050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.544079 (E_RNA)
where:
Base-Base interactions energy: -499.323
where: short stacking energy: -209.043
Base-Backbone interact. energy: -1.471
local terms energy: -213.749608
where:
bonds (distance) C4'-P energy: -37.687
bonds (distance) P-C4' energy: -39.883
flat angles C4'-P-C4' energy: -47.330
flat angles P-C4'-P energy: -32.478
tors. eta vs tors. theta energy: -56.371
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -713.782980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.782980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.919043 (E_RNA)
where:
Base-Base interactions energy: -514.083
where: short stacking energy: -197.071
Base-Backbone interact. energy: 0.686
local terms energy: -200.522464
where:
bonds (distance) C4'-P energy: -36.989
bonds (distance) P-C4' energy: -35.554
flat angles C4'-P-C4' energy: -45.933
flat angles P-C4'-P energy: -29.362
tors. eta vs tors. theta energy: -52.684
Dist. restrs. and SS energy: 0.136 (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: 1
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -705.413713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.413713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.029482 (E_RNA)
where:
Base-Base interactions energy: -503.907
where: short stacking energy: -219.131
Base-Backbone interact. energy: 0.359
local terms energy: -202.482071
where:
bonds (distance) C4'-P energy: -27.162
bonds (distance) P-C4' energy: -35.041
flat angles C4'-P-C4' energy: -45.081
flat angles P-C4'-P energy: -31.774
tors. eta vs tors. theta energy: -63.424
Dist. restrs. and SS energy: 0.616 (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: 6
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -669.000592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.000592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.456345 (E_RNA)
where:
Base-Base interactions energy: -482.801
where: short stacking energy: -186.441
Base-Backbone interact. energy: -0.213
local terms energy: -186.442235
where:
bonds (distance) C4'-P energy: -28.739
bonds (distance) P-C4' energy: -35.656
flat angles C4'-P-C4' energy: -44.280
flat angles P-C4'-P energy: -26.653
tors. eta vs tors. theta energy: -51.114
Dist. restrs. and SS energy: 0.456 (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: 3
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -685.485240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.485240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.153361 (E_RNA)
where:
Base-Base interactions energy: -485.825
where: short stacking energy: -202.439
Base-Backbone interact. energy: -0.332
local terms energy: -199.996115
where:
bonds (distance) C4'-P energy: -34.034
bonds (distance) P-C4' energy: -40.011
flat angles C4'-P-C4' energy: -40.297
flat angles P-C4'-P energy: -30.745
tors. eta vs tors. theta energy: -54.909
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -663.876252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.876252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.492501 (E_RNA)
where:
Base-Base interactions energy: -470.619
where: short stacking energy: -208.659
Base-Backbone interact. energy: -0.029
local terms energy: -193.844257
where:
bonds (distance) C4'-P energy: -28.687
bonds (distance) P-C4' energy: -34.813
flat angles C4'-P-C4' energy: -42.078
flat angles P-C4'-P energy: -30.899
tors. eta vs tors. theta energy: -57.367
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -641.894063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.894063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.123492 (E_RNA)
where:
Base-Base interactions energy: -469.688
where: short stacking energy: -196.305
Base-Backbone interact. energy: -0.808
local terms energy: -171.627386
where:
bonds (distance) C4'-P energy: -34.195
bonds (distance) P-C4' energy: -27.175
flat angles C4'-P-C4' energy: -33.341
flat angles P-C4'-P energy: -26.446
tors. eta vs tors. theta energy: -50.470
Dist. restrs. and SS energy: 0.229 (S_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: 219
Temperature: 1.250000
Total energy: -626.658214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.658214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.327999 (E_RNA)
where:
Base-Base interactions energy: -448.957
where: short stacking energy: -184.458
Base-Backbone interact. energy: 0.418
local terms energy: -178.789205
where:
bonds (distance) C4'-P energy: -25.351
bonds (distance) P-C4' energy: -32.803
flat angles C4'-P-C4' energy: -41.404
flat angles P-C4'-P energy: -30.795
tors. eta vs tors. theta energy: -48.437
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -611.821277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.821277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.989279 (E_RNA)
where:
Base-Base interactions energy: -434.044
where: short stacking energy: -174.761
Base-Backbone interact. energy: -0.440
local terms energy: -178.505235
where:
bonds (distance) C4'-P energy: -30.144
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -40.999
flat angles P-C4'-P energy: -26.599
tors. eta vs tors. theta energy: -48.490
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: 10, replica: 7
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -597.313041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.313041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.911405 (E_RNA)
where:
Base-Base interactions energy: -440.620
where: short stacking energy: -164.904
Base-Backbone interact. energy: -0.519
local terms energy: -156.771822
where:
bonds (distance) C4'-P energy: -30.745
bonds (distance) P-C4' energy: -25.047
flat angles C4'-P-C4' energy: -32.733
flat angles P-C4'-P energy: -22.298
tors. eta vs tors. theta energy: -45.948
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -733.168214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.168214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.669184 (E_RNA)
where:
Base-Base interactions energy: -520.528
where: short stacking energy: -212.576
Base-Backbone interact. energy: -0.357
local terms energy: -212.784128
where:
bonds (distance) C4'-P energy: -41.841
bonds (distance) P-C4' energy: -40.835
flat angles C4'-P-C4' energy: -43.862
flat angles P-C4'-P energy: -27.535
tors. eta vs tors. theta energy: -58.711
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -704.998119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.998119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.369041 (E_RNA)
where:
Base-Base interactions energy: -488.357
where: short stacking energy: -207.243
Base-Backbone interact. energy: -0.828
local terms energy: -216.183899
where:
bonds (distance) C4'-P energy: -42.222
bonds (distance) P-C4' energy: -38.455
flat angles C4'-P-C4' energy: -47.817
flat angles P-C4'-P energy: -28.305
tors. eta vs tors. theta energy: -59.385
Dist. restrs. and SS energy: 0.371 (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: 6
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -690.982605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.982605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.466325 (E_RNA)
where:
Base-Base interactions energy: -491.118
where: short stacking energy: -203.710
Base-Backbone interact. energy: -0.957
local terms energy: -199.391138
where:
bonds (distance) C4'-P energy: -33.860
bonds (distance) P-C4' energy: -33.760
flat angles C4'-P-C4' energy: -44.961
flat angles P-C4'-P energy: -27.936
tors. eta vs tors. theta energy: -58.875
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -670.025722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.025722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.512322 (E_RNA)
where:
Base-Base interactions energy: -483.804
where: short stacking energy: -203.656
Base-Backbone interact. energy: -0.540
local terms energy: -186.168882
where:
bonds (distance) C4'-P energy: -34.816
bonds (distance) P-C4' energy: -27.834
flat angles C4'-P-C4' energy: -34.408
flat angles P-C4'-P energy: -31.486
tors. eta vs tors. theta energy: -57.624
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -683.431798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.431798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.540883 (E_RNA)
where:
Base-Base interactions energy: -479.536
where: short stacking energy: -193.892
Base-Backbone interact. energy: -1.411
local terms energy: -202.593859
where:
bonds (distance) C4'-P energy: -35.916
bonds (distance) P-C4' energy: -36.334
flat angles C4'-P-C4' energy: -41.594
flat angles P-C4'-P energy: -29.924
tors. eta vs tors. theta energy: -58.826
Dist. restrs. and SS energy: 0.109 (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: 10
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -655.768310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.768310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.246851 (E_RNA)
where:
Base-Base interactions energy: -456.315
where: short stacking energy: -195.273
Base-Backbone interact. energy: -0.866
local terms energy: -199.065351
where:
bonds (distance) C4'-P energy: -37.310
bonds (distance) P-C4' energy: -38.261
flat angles C4'-P-C4' energy: -37.502
flat angles P-C4'-P energy: -28.202
tors. eta vs tors. theta energy: -57.791
Dist. restrs. and SS energy: 0.479 (S_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: 220
Temperature: 1.200000
Total energy: -642.324833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.324833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.869405 (E_RNA)
where:
Base-Base interactions energy: -469.935
where: short stacking energy: -192.003
Base-Backbone interact. energy: -1.062
local terms energy: -171.871811
where:
bonds (distance) C4'-P energy: -20.401
bonds (distance) P-C4' energy: -32.184
flat angles C4'-P-C4' energy: -37.108
flat angles P-C4'-P energy: -28.371
tors. eta vs tors. theta energy: -53.807
Dist. restrs. and SS energy: 0.545 (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: 220
Temperature: 1.250000
Total energy: -630.189284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.189284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.671339 (E_RNA)
where:
Base-Base interactions energy: -454.234
where: short stacking energy: -184.549
Base-Backbone interact. energy: -1.107
local terms energy: -175.329968
where:
bonds (distance) C4'-P energy: -33.145
bonds (distance) P-C4' energy: -31.133
flat angles C4'-P-C4' energy: -36.386
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -50.917
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -605.163051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.163051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.899215 (E_RNA)
where:
Base-Base interactions energy: -440.557
where: short stacking energy: -177.407
Base-Backbone interact. energy: -1.031
local terms energy: -164.311052
where:
bonds (distance) C4'-P energy: -23.003
bonds (distance) P-C4' energy: -29.762
flat angles C4'-P-C4' energy: -36.345
flat angles P-C4'-P energy: -27.535
tors. eta vs tors. theta energy: -47.666
Dist. restrs. and SS energy: 0.736 (S_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: 220
Temperature: 1.350000
Total energy: -602.097027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.097027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.656106 (E_RNA)
where:
Base-Base interactions energy: -440.690
where: short stacking energy: -171.695
Base-Backbone interact. energy: -1.709
local terms energy: -160.256796
where:
bonds (distance) C4'-P energy: -32.253
bonds (distance) P-C4' energy: -31.030
flat angles C4'-P-C4' energy: -30.299
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -42.543
Dist. restrs. and SS energy: 0.559 (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: 8
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -733.251161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.251161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.438037 (E_RNA)
where:
Base-Base interactions energy: -524.063
where: short stacking energy: -221.350
Base-Backbone interact. energy: -0.444
local terms energy: -208.930675
where:
bonds (distance) C4'-P energy: -35.925
bonds (distance) P-C4' energy: -35.791
flat angles C4'-P-C4' energy: -44.412
flat angles P-C4'-P energy: -34.411
tors. eta vs tors. theta energy: -58.391
Dist. restrs. and SS energy: 0.187 (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: 221
Temperature: 0.950000
Total energy: -701.958717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.958717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.107569 (E_RNA)
where:
Base-Base interactions energy: -500.579
where: short stacking energy: -198.534
Base-Backbone interact. energy: -0.167
local terms energy: -201.361415
where:
bonds (distance) C4'-P energy: -34.092
bonds (distance) P-C4' energy: -41.319
flat angles C4'-P-C4' energy: -43.214
flat angles P-C4'-P energy: -25.719
tors. eta vs tors. theta energy: -57.017
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -679.078276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.078276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.653539 (E_RNA)
where:
Base-Base interactions energy: -474.423
where: short stacking energy: -204.037
Base-Backbone interact. energy: -1.220
local terms energy: -204.009893
where:
bonds (distance) C4'-P energy: -37.411
bonds (distance) P-C4' energy: -37.222
flat angles C4'-P-C4' energy: -42.118
flat angles P-C4'-P energy: -32.418
tors. eta vs tors. theta energy: -54.842
Dist. restrs. and SS energy: 0.575 (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: 3
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -705.281772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.281772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.394707 (E_RNA)
where:
Base-Base interactions energy: -511.493
where: short stacking energy: -203.035
Base-Backbone interact. energy: -0.222
local terms energy: -193.679993
where:
bonds (distance) C4'-P energy: -35.034
bonds (distance) P-C4' energy: -29.108
flat angles C4'-P-C4' energy: -41.081
flat angles P-C4'-P energy: -30.751
tors. eta vs tors. theta energy: -57.705
Dist. restrs. and SS energy: 0.113 (S_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: 221
Temperature: 1.100000
Total energy: -671.464998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.464998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.680119 (E_RNA)
where:
Base-Base interactions energy: -471.895
where: short stacking energy: -196.520
Base-Backbone interact. energy: -0.741
local terms energy: -199.045008
where:
bonds (distance) C4'-P energy: -37.490
bonds (distance) P-C4' energy: -40.273
flat angles C4'-P-C4' energy: -36.402
flat angles P-C4'-P energy: -27.493
tors. eta vs tors. theta energy: -57.387
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -646.212477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.212477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.272116 (E_RNA)
where:
Base-Base interactions energy: -469.092
where: short stacking energy: -186.050
Base-Backbone interact. energy: -0.064
local terms energy: -177.116170
where:
bonds (distance) C4'-P energy: -34.498
bonds (distance) P-C4' energy: -29.286
flat angles C4'-P-C4' energy: -37.627
flat angles P-C4'-P energy: -27.077
tors. eta vs tors. theta energy: -48.628
Dist. restrs. and SS energy: 0.060 (S_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: -638.797664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.797664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.117939 (E_RNA)
where:
Base-Base interactions energy: -451.639
where: short stacking energy: -189.587
Base-Backbone interact. energy: -0.120
local terms energy: -187.359223
where:
bonds (distance) C4'-P energy: -30.495
bonds (distance) P-C4' energy: -33.577
flat angles C4'-P-C4' energy: -41.381
flat angles P-C4'-P energy: -30.298
tors. eta vs tors. theta energy: -51.608
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -650.742638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.742638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.165958 (E_RNA)
where:
Base-Base interactions energy: -469.853
where: short stacking energy: -193.043
Base-Backbone interact. energy: -0.268
local terms energy: -181.044597
where:
bonds (distance) C4'-P energy: -36.137
bonds (distance) P-C4' energy: -35.861
flat angles C4'-P-C4' energy: -36.845
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -47.725
Dist. restrs. and SS energy: 0.423 (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: 4
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -610.496557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.496557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.939345 (E_RNA)
where:
Base-Base interactions energy: -433.313
where: short stacking energy: -165.398
Base-Backbone interact. energy: -0.584
local terms energy: -177.041750
where:
bonds (distance) C4'-P energy: -29.033
bonds (distance) P-C4' energy: -38.036
flat angles C4'-P-C4' energy: -38.082
flat angles P-C4'-P energy: -25.465
tors. eta vs tors. theta energy: -46.426
Dist. restrs. and SS energy: 0.443 (S_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: 221
Temperature: 1.350000
Total energy: -614.593905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.593905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.270396 (E_RNA)
where:
Base-Base interactions energy: -436.610
where: short stacking energy: -171.930
Base-Backbone interact. energy: -0.252
local terms energy: -178.408934
where:
bonds (distance) C4'-P energy: -26.370
bonds (distance) P-C4' energy: -34.914
flat angles C4'-P-C4' energy: -43.379
flat angles P-C4'-P energy: -25.482
tors. eta vs tors. theta energy: -48.264
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -717.544754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.544754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.803276 (E_RNA)
where:
Base-Base interactions energy: -520.346
where: short stacking energy: -212.181
Base-Backbone interact. energy: -0.659
local terms energy: -196.798632
where:
bonds (distance) C4'-P energy: -37.178
bonds (distance) P-C4' energy: -37.341
flat angles C4'-P-C4' energy: -40.911
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -57.963
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -706.491327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.491327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.763796 (E_RNA)
where:
Base-Base interactions energy: -506.053
where: short stacking energy: -207.124
Base-Backbone interact. energy: -0.601
local terms energy: -200.109713
where:
bonds (distance) C4'-P energy: -38.175
bonds (distance) P-C4' energy: -32.255
flat angles C4'-P-C4' energy: -42.615
flat angles P-C4'-P energy: -29.674
tors. eta vs tors. theta energy: -57.390
Dist. restrs. and SS energy: 0.272 (S_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: 222
Temperature: 1.000000
Total energy: -705.252128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.252128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.710685 (E_RNA)
where:
Base-Base interactions energy: -498.179
where: short stacking energy: -209.160
Base-Backbone interact. energy: -0.590
local terms energy: -206.942024
where:
bonds (distance) C4'-P energy: -31.924
bonds (distance) P-C4' energy: -41.310
flat angles C4'-P-C4' energy: -43.029
flat angles P-C4'-P energy: -30.565
tors. eta vs tors. theta energy: -60.114
Dist. restrs. and SS energy: 0.459 (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: 2
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -678.524649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.524649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.046763 (E_RNA)
where:
Base-Base interactions energy: -490.883
where: short stacking energy: -210.989
Base-Backbone interact. energy: 4.760
local terms energy: -192.923238
where:
bonds (distance) C4'-P energy: -36.079
bonds (distance) P-C4' energy: -34.143
flat angles C4'-P-C4' energy: -38.372
flat angles P-C4'-P energy: -25.174
tors. eta vs tors. theta energy: -59.156
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -669.851093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.851093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.152544 (E_RNA)
where:
Base-Base interactions energy: -478.161
where: short stacking energy: -193.927
Base-Backbone interact. energy: -1.075
local terms energy: -190.916813
where:
bonds (distance) C4'-P energy: -37.132
bonds (distance) P-C4' energy: -32.744
flat angles C4'-P-C4' energy: -38.646
flat angles P-C4'-P energy: -30.335
tors. eta vs tors. theta energy: -52.060
Dist. restrs. and SS energy: 0.301 (S_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: -658.318523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.318523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.011003 (E_RNA)
where:
Base-Base interactions energy: -463.566
where: short stacking energy: -199.772
Base-Backbone interact. energy: -1.034
local terms energy: -194.410068
where:
bonds (distance) C4'-P energy: -39.633
bonds (distance) P-C4' energy: -35.817
flat angles C4'-P-C4' energy: -40.653
flat angles P-C4'-P energy: -22.393
tors. eta vs tors. theta energy: -55.914
Dist. restrs. and SS energy: 0.692 (S_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: 222
Temperature: 1.200000
Total energy: -650.693947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.693947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.654157 (E_RNA)
where:
Base-Base interactions energy: -463.287
where: short stacking energy: -200.387
Base-Backbone interact. energy: 0.028
local terms energy: -188.395404
where:
bonds (distance) C4'-P energy: -34.839
bonds (distance) P-C4' energy: -32.723
flat angles C4'-P-C4' energy: -36.081
flat angles P-C4'-P energy: -28.459
tors. eta vs tors. theta energy: -56.293
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -618.868157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.868157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.340269 (E_RNA)
where:
Base-Base interactions energy: -456.557
where: short stacking energy: -187.902
Base-Backbone interact. energy: -0.392
local terms energy: -162.390994
where:
bonds (distance) C4'-P energy: -25.833
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -36.579
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -51.396
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -617.827484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.827484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.181310 (E_RNA)
where:
Base-Base interactions energy: -447.531
where: short stacking energy: -187.658
Base-Backbone interact. energy: -0.467
local terms energy: -170.183128
where:
bonds (distance) C4'-P energy: -24.808
bonds (distance) P-C4' energy: -32.585
flat angles C4'-P-C4' energy: -35.689
flat angles P-C4'-P energy: -28.333
tors. eta vs tors. theta energy: -48.768
Dist. restrs. and SS energy: 0.354 (S_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: -599.857079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.857079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.539058 (E_RNA)
where:
Base-Base interactions energy: -422.644
where: short stacking energy: -167.539
Base-Backbone interact. energy: -1.018
local terms energy: -176.877057
where:
bonds (distance) C4'-P energy: -34.580
bonds (distance) P-C4' energy: -31.346
flat angles C4'-P-C4' energy: -35.313
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -51.801
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -720.876635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.876635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.039889 (E_RNA)
where:
Base-Base interactions energy: -516.178
where: short stacking energy: -208.575
Base-Backbone interact. energy: -0.528
local terms energy: -204.334109
where:
bonds (distance) C4'-P energy: -40.798
bonds (distance) P-C4' energy: -32.690
flat angles C4'-P-C4' energy: -39.848
flat angles P-C4'-P energy: -32.286
tors. eta vs tors. theta energy: -58.713
Dist. restrs. and SS energy: 0.163 (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: 3
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -712.594059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.594059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.920171 (E_RNA)
where:
Base-Base interactions energy: -516.645
where: short stacking energy: -221.259
Base-Backbone interact. energy: 0.085
local terms energy: -196.359249
where:
bonds (distance) C4'-P energy: -32.497
bonds (distance) P-C4' energy: -32.437
flat angles C4'-P-C4' energy: -38.786
flat angles P-C4'-P energy: -31.407
tors. eta vs tors. theta energy: -61.232
Dist. restrs. and SS energy: 0.326 (S_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: 223
Temperature: 1.000000
Total energy: -687.725319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.725319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.346091 (E_RNA)
where:
Base-Base interactions energy: -490.251
where: short stacking energy: -208.906
Base-Backbone interact. energy: -0.307
local terms energy: -197.788505
where:
bonds (distance) C4'-P energy: -26.809
bonds (distance) P-C4' energy: -36.374
flat angles C4'-P-C4' energy: -43.541
flat angles P-C4'-P energy: -30.867
tors. eta vs tors. theta energy: -60.198
Dist. restrs. and SS energy: 0.621 (S_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: 223
Temperature: 1.050000
Total energy: -691.260545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.260545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.434662 (E_RNA)
where:
Base-Base interactions energy: -496.379
where: short stacking energy: -206.852
Base-Backbone interact. energy: 1.373
local terms energy: -196.429289
where:
bonds (distance) C4'-P energy: -33.847
bonds (distance) P-C4' energy: -34.509
flat angles C4'-P-C4' energy: -39.600
flat angles P-C4'-P energy: -33.972
tors. eta vs tors. theta energy: -54.501
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -658.776128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.776128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.037471 (E_RNA)
where:
Base-Base interactions energy: -475.781
where: short stacking energy: -194.027
Base-Backbone interact. energy: -1.910
local terms energy: -181.345547
where:
bonds (distance) C4'-P energy: -28.978
bonds (distance) P-C4' energy: -29.334
flat angles C4'-P-C4' energy: -43.298
flat angles P-C4'-P energy: -28.806
tors. eta vs tors. theta energy: -50.930
Dist. restrs. and SS energy: 0.261 (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: 10
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -647.279222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.279222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.496609 (E_RNA)
where:
Base-Base interactions energy: -465.656
where: short stacking energy: -189.634
Base-Backbone interact. energy: -0.045
local terms energy: -181.795814
where:
bonds (distance) C4'-P energy: -33.481
bonds (distance) P-C4' energy: -26.957
flat angles C4'-P-C4' energy: -40.471
flat angles P-C4'-P energy: -27.475
tors. eta vs tors. theta energy: -53.412
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -646.657601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.657601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.999258 (E_RNA)
where:
Base-Base interactions energy: -461.262
where: short stacking energy: -193.525
Base-Backbone interact. energy: 0.283
local terms energy: -186.019495
where:
bonds (distance) C4'-P energy: -28.230
bonds (distance) P-C4' energy: -38.380
flat angles C4'-P-C4' energy: -37.258
flat angles P-C4'-P energy: -28.619
tors. eta vs tors. theta energy: -53.533
Dist. restrs. and SS energy: 0.342 (S_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: 223
Temperature: 1.250000
Total energy: -622.242330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.242330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.999826 (E_RNA)
where:
Base-Base interactions energy: -440.209
where: short stacking energy: -178.854
Base-Backbone interact. energy: -1.539
local terms energy: -181.252040
where:
bonds (distance) C4'-P energy: -35.555
bonds (distance) P-C4' energy: -34.714
flat angles C4'-P-C4' energy: -36.844
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -53.358
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -602.282885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.282885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.533738 (E_RNA)
where:
Base-Base interactions energy: -437.101
where: short stacking energy: -169.177
Base-Backbone interact. energy: -0.482
local terms energy: -164.950613
where:
bonds (distance) C4'-P energy: -32.477
bonds (distance) P-C4' energy: -35.532
flat angles C4'-P-C4' energy: -36.414
flat angles P-C4'-P energy: -15.449
tors. eta vs tors. theta energy: -45.078
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -599.574864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.574864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.312631 (E_RNA)
where:
Base-Base interactions energy: -430.243
where: short stacking energy: -174.310
Base-Backbone interact. energy: 0.371
local terms energy: -170.440449
where:
bonds (distance) C4'-P energy: -38.999
bonds (distance) P-C4' energy: -27.205
flat angles C4'-P-C4' energy: -24.870
flat angles P-C4'-P energy: -29.809
tors. eta vs tors. theta energy: -49.557
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -706.155133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.155133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.358889 (E_RNA)
where:
Base-Base interactions energy: -508.577
where: short stacking energy: -208.477
Base-Backbone interact. energy: 0.760
local terms energy: -198.541751
where:
bonds (distance) C4'-P energy: -38.762
bonds (distance) P-C4' energy: -37.394
flat angles C4'-P-C4' energy: -39.056
flat angles P-C4'-P energy: -30.079
tors. eta vs tors. theta energy: -53.250
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -709.711487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.711487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.155414 (E_RNA)
where:
Base-Base interactions energy: -516.501
where: short stacking energy: -208.438
Base-Backbone interact. energy: -0.785
local terms energy: -192.868861
where:
bonds (distance) C4'-P energy: -40.808
bonds (distance) P-C4' energy: -35.451
flat angles C4'-P-C4' energy: -42.665
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -50.817
Dist. restrs. and SS energy: 0.444 (S_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: 224
Temperature: 1.000000
Total energy: -693.353046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.353046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.658233 (E_RNA)
where:
Base-Base interactions energy: -498.614
where: short stacking energy: -202.058
Base-Backbone interact. energy: 0.703
local terms energy: -195.747477
where:
bonds (distance) C4'-P energy: -35.513
bonds (distance) P-C4' energy: -35.091
flat angles C4'-P-C4' energy: -41.462
flat angles P-C4'-P energy: -26.964
tors. eta vs tors. theta energy: -56.717
Dist. restrs. and SS energy: 0.305 (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: 6
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -680.571670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.571670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.155831 (E_RNA)
where:
Base-Base interactions energy: -496.177
where: short stacking energy: -216.494
Base-Backbone interact. energy: -1.976
local terms energy: -183.002363
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -29.757
flat angles C4'-P-C4' energy: -37.569
flat angles P-C4'-P energy: -27.467
tors. eta vs tors. theta energy: -58.526
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -655.728158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.728158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.383301 (E_RNA)
where:
Base-Base interactions energy: -473.743
where: short stacking energy: -200.930
Base-Backbone interact. energy: -0.260
local terms energy: -182.380202
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -38.469
flat angles C4'-P-C4' energy: -37.913
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -59.664
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -645.413507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.413507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.284218 (E_RNA)
where:
Base-Base interactions energy: -474.416
where: short stacking energy: -189.518
Base-Backbone interact. energy: -0.726
local terms energy: -171.142663
where:
bonds (distance) C4'-P energy: -25.664
bonds (distance) P-C4' energy: -26.712
flat angles C4'-P-C4' energy: -37.980
flat angles P-C4'-P energy: -28.258
tors. eta vs tors. theta energy: -52.529
Dist. restrs. and SS energy: 0.871 (S_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: 224
Temperature: 1.200000
Total energy: -626.307222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.307222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.837249 (E_RNA)
where:
Base-Base interactions energy: -455.764
where: short stacking energy: -185.403
Base-Backbone interact. energy: -0.234
local terms energy: -170.839620
where:
bonds (distance) C4'-P energy: -23.288
bonds (distance) P-C4' energy: -32.307
flat angles C4'-P-C4' energy: -38.158
flat angles P-C4'-P energy: -27.340
tors. eta vs tors. theta energy: -49.746
Dist. restrs. and SS energy: 0.530 (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: 1
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -611.674032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.674032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.785382 (E_RNA)
where:
Base-Base interactions energy: -430.514
where: short stacking energy: -180.899
Base-Backbone interact. energy: -0.400
local terms energy: -181.871165
where:
bonds (distance) C4'-P energy: -33.863
bonds (distance) P-C4' energy: -34.539
flat angles C4'-P-C4' energy: -32.668
flat angles P-C4'-P energy: -30.700
tors. eta vs tors. theta energy: -50.101
Dist. restrs. and SS energy: 1.111 (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: 4
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -610.314399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.314399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.198846 (E_RNA)
where:
Base-Base interactions energy: -440.122
where: short stacking energy: -178.042
Base-Backbone interact. energy: -0.724
local terms energy: -170.352591
where:
bonds (distance) C4'-P energy: -31.282
bonds (distance) P-C4' energy: -35.653
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -24.108
tors. eta vs tors. theta energy: -46.400
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -605.607167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.607167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.247691 (E_RNA)
where:
Base-Base interactions energy: -441.656
where: short stacking energy: -174.165
Base-Backbone interact. energy: -0.222
local terms energy: -164.369982
where:
bonds (distance) C4'-P energy: -30.562
bonds (distance) P-C4' energy: -25.452
flat angles C4'-P-C4' energy: -40.545
flat angles P-C4'-P energy: -23.189
tors. eta vs tors. theta energy: -44.623
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -715.552143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.552143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.824641 (E_RNA)
where:
Base-Base interactions energy: -509.628
where: short stacking energy: -201.888
Base-Backbone interact. energy: -0.290
local terms energy: -205.906479
where:
bonds (distance) C4'-P energy: -42.297
bonds (distance) P-C4' energy: -40.621
flat angles C4'-P-C4' energy: -39.752
flat angles P-C4'-P energy: -28.519
tors. eta vs tors. theta energy: -54.717
Dist. restrs. and SS energy: 0.272 (S_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: 225
Temperature: 0.950000
Total energy: -700.514236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.514236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.583660 (E_RNA)
where:
Base-Base interactions energy: -501.359
where: short stacking energy: -205.763
Base-Backbone interact. energy: -0.576
local terms energy: -198.648519
where:
bonds (distance) C4'-P energy: -38.102
bonds (distance) P-C4' energy: -36.543
flat angles C4'-P-C4' energy: -38.760
flat angles P-C4'-P energy: -29.507
tors. eta vs tors. theta energy: -55.737
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -701.684228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.684228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.866955 (E_RNA)
where:
Base-Base interactions energy: -501.223
where: short stacking energy: -207.102
Base-Backbone interact. energy: -0.850
local terms energy: -199.793353
where:
bonds (distance) C4'-P energy: -34.732
bonds (distance) P-C4' energy: -35.457
flat angles C4'-P-C4' energy: -39.429
flat angles P-C4'-P energy: -31.000
tors. eta vs tors. theta energy: -59.174
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -663.204901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.204901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.479926 (E_RNA)
where:
Base-Base interactions energy: -470.422
where: short stacking energy: -194.817
Base-Backbone interact. energy: -0.592
local terms energy: -192.465161
where:
bonds (distance) C4'-P energy: -33.907
bonds (distance) P-C4' energy: -36.453
flat angles C4'-P-C4' energy: -39.951
flat angles P-C4'-P energy: -32.378
tors. eta vs tors. theta energy: -49.776
Dist. restrs. and SS energy: 0.275 (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: 6
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -676.537116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.537116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.284948 (E_RNA)
where:
Base-Base interactions energy: -481.838
where: short stacking energy: -202.288
Base-Backbone interact. energy: 0.364
local terms energy: -195.810606
where:
bonds (distance) C4'-P energy: -31.358
bonds (distance) P-C4' energy: -42.107
flat angles C4'-P-C4' energy: -41.742
flat angles P-C4'-P energy: -23.937
tors. eta vs tors. theta energy: -56.667
Dist. restrs. and SS energy: 0.748 (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: 5
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -646.502824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.502824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.927484 (E_RNA)
where:
Base-Base interactions energy: -459.209
where: short stacking energy: -183.966
Base-Backbone interact. energy: -0.194
local terms energy: -187.524301
where:
bonds (distance) C4'-P energy: -35.593
bonds (distance) P-C4' energy: -35.048
flat angles C4'-P-C4' energy: -42.166
flat angles P-C4'-P energy: -26.218
tors. eta vs tors. theta energy: -48.499
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -636.371373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.371373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.664559 (E_RNA)
where:
Base-Base interactions energy: -456.154
where: short stacking energy: -182.796
Base-Backbone interact. energy: -0.097
local terms energy: -180.412927
where:
bonds (distance) C4'-P energy: -33.072
bonds (distance) P-C4' energy: -33.080
flat angles C4'-P-C4' energy: -41.980
flat angles P-C4'-P energy: -24.075
tors. eta vs tors. theta energy: -48.205
Dist. restrs. and SS energy: 0.293 (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: 4
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -621.695352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.695352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.906033 (E_RNA)
where:
Base-Base interactions energy: -446.959
where: short stacking energy: -185.594
Base-Backbone interact. energy: -0.103
local terms energy: -175.844217
where:
bonds (distance) C4'-P energy: -27.892
bonds (distance) P-C4' energy: -33.178
flat angles C4'-P-C4' energy: -38.080
flat angles P-C4'-P energy: -26.967
tors. eta vs tors. theta energy: -49.727
Dist. restrs. and SS energy: 1.211 (S_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: 225
Temperature: 1.300000
Total energy: -608.560085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.560085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.589848 (E_RNA)
where:
Base-Base interactions energy: -451.599
where: short stacking energy: -186.335
Base-Backbone interact. energy: -1.819
local terms energy: -156.171747
where:
bonds (distance) C4'-P energy: -21.977
bonds (distance) P-C4' energy: -28.295
flat angles C4'-P-C4' energy: -29.986
flat angles P-C4'-P energy: -24.059
tors. eta vs tors. theta energy: -51.855
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -618.511112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.511112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.113225 (E_RNA)
where:
Base-Base interactions energy: -454.452
where: short stacking energy: -195.573
Base-Backbone interact. energy: -0.086
local terms energy: -164.575269
where:
bonds (distance) C4'-P energy: -30.998
bonds (distance) P-C4' energy: -21.363
flat angles C4'-P-C4' energy: -38.625
flat angles P-C4'-P energy: -17.219
tors. eta vs tors. theta energy: -56.370
Dist. restrs. and SS energy: 0.602 (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: 2
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -708.797799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.797799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.941495 (E_RNA)
where:
Base-Base interactions energy: -503.916
where: short stacking energy: -211.372
Base-Backbone interact. energy: -0.196
local terms energy: -204.830344
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -43.796
flat angles C4'-P-C4' energy: -42.302
flat angles P-C4'-P energy: -35.190
tors. eta vs tors. theta energy: -58.032
Dist. restrs. and SS energy: 0.144 (S_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: 226
Temperature: 0.950000
Total energy: -706.643942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.643942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.032066 (E_RNA)
where:
Base-Base interactions energy: -502.366
where: short stacking energy: -200.634
Base-Backbone interact. energy: -1.275
local terms energy: -203.391394
where:
bonds (distance) C4'-P energy: -43.542
bonds (distance) P-C4' energy: -33.883
flat angles C4'-P-C4' energy: -34.912
flat angles P-C4'-P energy: -34.914
tors. eta vs tors. theta energy: -56.140
Dist. restrs. and SS energy: 0.388 (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: 3
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -694.625290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.625290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.024638 (E_RNA)
where:
Base-Base interactions energy: -496.051
where: short stacking energy: -203.188
Base-Backbone interact. energy: -0.081
local terms energy: -198.891869
where:
bonds (distance) C4'-P energy: -36.333
bonds (distance) P-C4' energy: -39.569
flat angles C4'-P-C4' energy: -41.624
flat angles P-C4'-P energy: -29.104
tors. eta vs tors. theta energy: -52.261
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -667.791966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.791966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.081803 (E_RNA)
where:
Base-Base interactions energy: -482.843
where: short stacking energy: -200.028
Base-Backbone interact. energy: -0.471
local terms energy: -184.767965
where:
bonds (distance) C4'-P energy: -33.327
bonds (distance) P-C4' energy: -38.996
flat angles C4'-P-C4' energy: -33.679
flat angles P-C4'-P energy: -28.132
tors. eta vs tors. theta energy: -50.635
Dist. restrs. and SS energy: 0.290 (S_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: 226
Temperature: 1.100000
Total energy: -674.008510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.008510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.096370 (E_RNA)
where:
Base-Base interactions energy: -480.566
where: short stacking energy: -198.491
Base-Backbone interact. energy: -0.048
local terms energy: -193.481774
where:
bonds (distance) C4'-P energy: -35.378
bonds (distance) P-C4' energy: -34.731
flat angles C4'-P-C4' energy: -37.607
flat angles P-C4'-P energy: -30.179
tors. eta vs tors. theta energy: -55.587
Dist. restrs. and SS energy: 0.088 (S_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: 226
Temperature: 1.150000
Total energy: -641.114024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.114024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.379904 (E_RNA)
where:
Base-Base interactions energy: -471.146
where: short stacking energy: -195.926
Base-Backbone interact. energy: -0.313
local terms energy: -169.921064
where:
bonds (distance) C4'-P energy: -27.109
bonds (distance) P-C4' energy: -29.520
flat angles C4'-P-C4' energy: -40.335
flat angles P-C4'-P energy: -26.302
tors. eta vs tors. theta energy: -46.656
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -625.997837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.997837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.442700 (E_RNA)
where:
Base-Base interactions energy: -466.224
where: short stacking energy: -190.079
Base-Backbone interact. energy: -0.081
local terms energy: -160.137718
where:
bonds (distance) C4'-P energy: -24.641
bonds (distance) P-C4' energy: -21.780
flat angles C4'-P-C4' energy: -39.383
flat angles P-C4'-P energy: -26.196
tors. eta vs tors. theta energy: -48.138
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -617.495757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.495757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.995100 (E_RNA)
where:
Base-Base interactions energy: -440.968
where: short stacking energy: -171.233
Base-Backbone interact. energy: -0.377
local terms energy: -176.649872
where:
bonds (distance) C4'-P energy: -34.073
bonds (distance) P-C4' energy: -36.004
flat angles C4'-P-C4' energy: -36.951
flat angles P-C4'-P energy: -26.235
tors. eta vs tors. theta energy: -43.388
Dist. restrs. and SS energy: 0.499 (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: 7
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -619.369090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.369090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.702483 (E_RNA)
where:
Base-Base interactions energy: -454.525
where: short stacking energy: -180.704
Base-Backbone interact. energy: -1.210
local terms energy: -163.968377
where:
bonds (distance) C4'-P energy: -29.444
bonds (distance) P-C4' energy: -30.009
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -25.643
tors. eta vs tors. theta energy: -47.236
Dist. restrs. and SS energy: 0.333 (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: 1
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -626.304151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.304151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.311882 (E_RNA)
where:
Base-Base interactions energy: -452.870
where: short stacking energy: -192.643
Base-Backbone interact. energy: -1.092
local terms energy: -173.349527
where:
bonds (distance) C4'-P energy: -31.669
bonds (distance) P-C4' energy: -35.942
flat angles C4'-P-C4' energy: -32.977
flat angles P-C4'-P energy: -17.960
tors. eta vs tors. theta energy: -54.800
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -702.553489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.553489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.930611 (E_RNA)
where:
Base-Base interactions energy: -502.044
where: short stacking energy: -203.510
Base-Backbone interact. energy: -0.565
local terms energy: -200.321495
where:
bonds (distance) C4'-P energy: -37.339
bonds (distance) P-C4' energy: -39.503
flat angles C4'-P-C4' energy: -41.298
flat angles P-C4'-P energy: -31.433
tors. eta vs tors. theta energy: -50.748
Dist. restrs. and SS energy: 0.377 (S_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: 227
Temperature: 0.950000
Total energy: -711.228471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.228471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.342235 (E_RNA)
where:
Base-Base interactions energy: -508.110
where: short stacking energy: -206.446
Base-Backbone interact. energy: 0.366
local terms energy: -203.598251
where:
bonds (distance) C4'-P energy: -33.936
bonds (distance) P-C4' energy: -43.944
flat angles C4'-P-C4' energy: -42.775
flat angles P-C4'-P energy: -28.723
tors. eta vs tors. theta energy: -54.220
Dist. restrs. and SS energy: 0.114 (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: 3
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -706.236835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.236835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.680502 (E_RNA)
where:
Base-Base interactions energy: -493.782
where: short stacking energy: -205.615
Base-Backbone interact. energy: -0.520
local terms energy: -212.378152
where:
bonds (distance) C4'-P energy: -39.928
bonds (distance) P-C4' energy: -32.852
flat angles C4'-P-C4' energy: -45.265
flat angles P-C4'-P energy: -34.193
tors. eta vs tors. theta energy: -60.140
Dist. restrs. and SS energy: 0.444 (S_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: 227
Temperature: 1.050000
Total energy: -668.905914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.905914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.305391 (E_RNA)
where:
Base-Base interactions energy: -489.952
where: short stacking energy: -204.567
Base-Backbone interact. energy: -0.197
local terms energy: -179.156475
where:
bonds (distance) C4'-P energy: -34.564
bonds (distance) P-C4' energy: -34.325
flat angles C4'-P-C4' energy: -36.052
flat angles P-C4'-P energy: -21.656
tors. eta vs tors. theta energy: -52.559
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -650.355659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.355659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.548839 (E_RNA)
where:
Base-Base interactions energy: -468.124
where: short stacking energy: -194.663
Base-Backbone interact. energy: 1.250
local terms energy: -183.674432
where:
bonds (distance) C4'-P energy: -31.325
bonds (distance) P-C4' energy: -33.505
flat angles C4'-P-C4' energy: -42.019
flat angles P-C4'-P energy: -24.124
tors. eta vs tors. theta energy: -52.702
Dist. restrs. and SS energy: 0.193 (S_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: 227
Temperature: 1.150000
Total energy: -645.344858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.344858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.102469 (E_RNA)
where:
Base-Base interactions energy: -469.311
where: short stacking energy: -191.631
Base-Backbone interact. energy: -1.191
local terms energy: -175.600831
where:
bonds (distance) C4'-P energy: -23.800
bonds (distance) P-C4' energy: -34.399
flat angles C4'-P-C4' energy: -40.600
flat angles P-C4'-P energy: -25.061
tors. eta vs tors. theta energy: -51.741
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -646.723934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.723934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.898634 (E_RNA)
where:
Base-Base interactions energy: -464.693
where: short stacking energy: -189.693
Base-Backbone interact. energy: 0.240
local terms energy: -182.445228
where:
bonds (distance) C4'-P energy: -27.422
bonds (distance) P-C4' energy: -34.123
flat angles C4'-P-C4' energy: -43.436
flat angles P-C4'-P energy: -31.326
tors. eta vs tors. theta energy: -46.138
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -621.492859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.492859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.979225 (E_RNA)
where:
Base-Base interactions energy: -452.601
where: short stacking energy: -181.585
Base-Backbone interact. energy: -0.177
local terms energy: -169.201267
where:
bonds (distance) C4'-P energy: -27.728
bonds (distance) P-C4' energy: -30.469
flat angles C4'-P-C4' energy: -41.850
flat angles P-C4'-P energy: -24.927
tors. eta vs tors. theta energy: -44.227
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -630.309811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.309811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.041496 (E_RNA)
where:
Base-Base interactions energy: -442.598
where: short stacking energy: -180.076
Base-Backbone interact. energy: -1.225
local terms energy: -187.218530
where:
bonds (distance) C4'-P energy: -37.344
bonds (distance) P-C4' energy: -34.041
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -31.154
tors. eta vs tors. theta energy: -51.130
Dist. restrs. and SS energy: 0.732 (S_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: 227
Temperature: 1.350000
Total energy: -604.779993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.779993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.192327 (E_RNA)
where:
Base-Base interactions energy: -453.834
where: short stacking energy: -181.834
Base-Backbone interact. energy: -0.618
local terms energy: -150.739837
where:
bonds (distance) C4'-P energy: -22.573
bonds (distance) P-C4' energy: -22.797
flat angles C4'-P-C4' energy: -34.893
flat angles P-C4'-P energy: -19.794
tors. eta vs tors. theta energy: -50.684
Dist. restrs. and SS energy: 0.412 (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: 2
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -706.249543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.249543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.842177 (E_RNA)
where:
Base-Base interactions energy: -505.244
where: short stacking energy: -218.623
Base-Backbone interact. energy: 0.188
local terms energy: -201.786100
where:
bonds (distance) C4'-P energy: -35.286
bonds (distance) P-C4' energy: -30.220
flat angles C4'-P-C4' energy: -47.741
flat angles P-C4'-P energy: -32.843
tors. eta vs tors. theta energy: -55.696
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -711.762952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.762952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.851826 (E_RNA)
where:
Base-Base interactions energy: -504.751
where: short stacking energy: -199.653
Base-Backbone interact. energy: -0.351
local terms energy: -206.749372
where:
bonds (distance) C4'-P energy: -34.766
bonds (distance) P-C4' energy: -41.053
flat angles C4'-P-C4' energy: -43.598
flat angles P-C4'-P energy: -33.796
tors. eta vs tors. theta energy: -53.537
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -692.698729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.698729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.488105 (E_RNA)
where:
Base-Base interactions energy: -489.236
where: short stacking energy: -193.654
Base-Backbone interact. energy: -1.127
local terms energy: -203.125386
where:
bonds (distance) C4'-P energy: -35.892
bonds (distance) P-C4' energy: -39.032
flat angles C4'-P-C4' energy: -41.391
flat angles P-C4'-P energy: -34.708
tors. eta vs tors. theta energy: -52.103
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -670.580841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.580841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.142119 (E_RNA)
where:
Base-Base interactions energy: -467.513
where: short stacking energy: -196.552
Base-Backbone interact. energy: -0.024
local terms energy: -203.604911
where:
bonds (distance) C4'-P energy: -37.360
bonds (distance) P-C4' energy: -40.392
flat angles C4'-P-C4' energy: -41.182
flat angles P-C4'-P energy: -29.558
tors. eta vs tors. theta energy: -55.113
Dist. restrs. and SS energy: 0.561 (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: 9
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -651.472508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.472508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.547258 (E_RNA)
where:
Base-Base interactions energy: -463.411
where: short stacking energy: -191.299
Base-Backbone interact. energy: -0.094
local terms energy: -189.042192
where:
bonds (distance) C4'-P energy: -35.034
bonds (distance) P-C4' energy: -33.592
flat angles C4'-P-C4' energy: -39.486
flat angles P-C4'-P energy: -28.903
tors. eta vs tors. theta energy: -52.028
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -652.254164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.254164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.533790 (E_RNA)
where:
Base-Base interactions energy: -460.948
where: short stacking energy: -182.379
Base-Backbone interact. energy: -0.100
local terms energy: -191.485306
where:
bonds (distance) C4'-P energy: -39.750
bonds (distance) P-C4' energy: -38.356
flat angles C4'-P-C4' energy: -38.005
flat angles P-C4'-P energy: -27.645
tors. eta vs tors. theta energy: -47.731
Dist. restrs. and SS energy: 0.280 (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: 228
Temperature: 1.200000
Total energy: -639.735095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.735095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.073547 (E_RNA)
where:
Base-Base interactions energy: -464.125
where: short stacking energy: -187.277
Base-Backbone interact. energy: 1.999
local terms energy: -177.947032
where:
bonds (distance) C4'-P energy: -27.386
bonds (distance) P-C4' energy: -28.308
flat angles C4'-P-C4' energy: -37.210
flat angles P-C4'-P energy: -33.312
tors. eta vs tors. theta energy: -51.731
Dist. restrs. and SS energy: 0.338 (S_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: 228
Temperature: 1.250000
Total energy: -626.890721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.890721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.700321 (E_RNA)
where:
Base-Base interactions energy: -437.505
where: short stacking energy: -177.402
Base-Backbone interact. energy: -1.330
local terms energy: -188.865401
where:
bonds (distance) C4'-P energy: -36.246
bonds (distance) P-C4' energy: -35.088
flat angles C4'-P-C4' energy: -39.052
flat angles P-C4'-P energy: -28.389
tors. eta vs tors. theta energy: -50.092
Dist. restrs. and SS energy: 0.810 (S_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: 228
Temperature: 1.300000
Total energy: -608.046526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.046526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.735759 (E_RNA)
where:
Base-Base interactions energy: -444.208
where: short stacking energy: -179.750
Base-Backbone interact. energy: -0.433
local terms energy: -164.094370
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -31.101
flat angles C4'-P-C4' energy: -36.079
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -52.796
Dist. restrs. and SS energy: 0.689 (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: 7
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -613.011005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.011005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.801804 (E_RNA)
where:
Base-Base interactions energy: -442.007
where: short stacking energy: -183.981
Base-Backbone interact. energy: -0.289
local terms energy: -171.505934
where:
bonds (distance) C4'-P energy: -28.485
bonds (distance) P-C4' energy: -37.181
flat angles C4'-P-C4' energy: -33.453
flat angles P-C4'-P energy: -22.404
tors. eta vs tors. theta energy: -49.983
Dist. restrs. and SS energy: 0.791 (S_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: 229
Temperature: 0.900000
Total energy: -712.979477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.979477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.162028 (E_RNA)
where:
Base-Base interactions energy: -501.454
where: short stacking energy: -211.535
Base-Backbone interact. energy: -0.422
local terms energy: -211.286541
where:
bonds (distance) C4'-P energy: -38.191
bonds (distance) P-C4' energy: -41.802
flat angles C4'-P-C4' energy: -40.187
flat angles P-C4'-P energy: -34.899
tors. eta vs tors. theta energy: -56.207
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -721.588991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.588991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.046584 (E_RNA)
where:
Base-Base interactions energy: -525.501
where: short stacking energy: -213.812
Base-Backbone interact. energy: -0.063
local terms energy: -196.482482
where:
bonds (distance) C4'-P energy: -35.112
bonds (distance) P-C4' energy: -35.346
flat angles C4'-P-C4' energy: -43.940
flat angles P-C4'-P energy: -26.285
tors. eta vs tors. theta energy: -55.800
Dist. restrs. and SS energy: 0.458 (S_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: 229
Temperature: 1.000000
Total energy: -691.624398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.624398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.904792 (E_RNA)
where:
Base-Base interactions energy: -489.825
where: short stacking energy: -207.830
Base-Backbone interact. energy: -1.113
local terms energy: -200.966516
where:
bonds (distance) C4'-P energy: -37.339
bonds (distance) P-C4' energy: -44.616
flat angles C4'-P-C4' energy: -38.286
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -58.417
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -668.419641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.419641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.142662 (E_RNA)
where:
Base-Base interactions energy: -470.871
where: short stacking energy: -195.629
Base-Backbone interact. energy: -1.526
local terms energy: -196.745039
where:
bonds (distance) C4'-P energy: -40.548
bonds (distance) P-C4' energy: -36.955
flat angles C4'-P-C4' energy: -39.913
flat angles P-C4'-P energy: -27.721
tors. eta vs tors. theta energy: -51.608
Dist. restrs. and SS energy: 0.723 (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: 229
Temperature: 1.100000
Total energy: -655.186854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.186854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.472262 (E_RNA)
where:
Base-Base interactions energy: -465.816
where: short stacking energy: -183.084
Base-Backbone interact. energy: 0.341
local terms energy: -189.997556
where:
bonds (distance) C4'-P energy: -35.949
bonds (distance) P-C4' energy: -34.957
flat angles C4'-P-C4' energy: -37.184
flat angles P-C4'-P energy: -34.199
tors. eta vs tors. theta energy: -47.709
Dist. restrs. and SS energy: 0.285 (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: 6
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -680.535982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.535982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.849728 (E_RNA)
where:
Base-Base interactions energy: -491.997
where: short stacking energy: -206.605
Base-Backbone interact. energy: -1.406
local terms energy: -187.446352
where:
bonds (distance) C4'-P energy: -34.923
bonds (distance) P-C4' energy: -34.980
flat angles C4'-P-C4' energy: -39.190
flat angles P-C4'-P energy: -23.492
tors. eta vs tors. theta energy: -54.861
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -645.164771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.164771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.428721 (E_RNA)
where:
Base-Base interactions energy: -459.811
where: short stacking energy: -189.532
Base-Backbone interact. energy: -0.621
local terms energy: -184.996834
where:
bonds (distance) C4'-P energy: -40.679
bonds (distance) P-C4' energy: -24.457
flat angles C4'-P-C4' energy: -38.943
flat angles P-C4'-P energy: -26.524
tors. eta vs tors. theta energy: -54.395
Dist. restrs. and SS energy: 0.264 (S_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: 229
Temperature: 1.250000
Total energy: -628.413825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.413825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.218706 (E_RNA)
where:
Base-Base interactions energy: -455.353
where: short stacking energy: -189.080
Base-Backbone interact. energy: -0.299
local terms energy: -173.566601
where:
bonds (distance) C4'-P energy: -27.904
bonds (distance) P-C4' energy: -33.124
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -31.242
tors. eta vs tors. theta energy: -50.154
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -613.863039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.863039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.700970 (E_RNA)
where:
Base-Base interactions energy: -452.071
where: short stacking energy: -183.794
Base-Backbone interact. energy: -0.567
local terms energy: -163.063255
where:
bonds (distance) C4'-P energy: -23.886
bonds (distance) P-C4' energy: -33.931
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -51.725
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -598.309644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.309644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.137808 (E_RNA)
where:
Base-Base interactions energy: -430.058
where: short stacking energy: -171.113
Base-Backbone interact. energy: 0.454
local terms energy: -169.533718
where:
bonds (distance) C4'-P energy: -31.686
bonds (distance) P-C4' energy: -34.053
flat angles C4'-P-C4' energy: -32.083
flat angles P-C4'-P energy: -24.510
tors. eta vs tors. theta energy: -47.202
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -711.635306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.635306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.998410 (E_RNA)
where:
Base-Base interactions energy: -513.043
where: short stacking energy: -213.239
Base-Backbone interact. energy: -1.091
local terms energy: -197.863916
where:
bonds (distance) C4'-P energy: -36.301
bonds (distance) P-C4' energy: -33.189
flat angles C4'-P-C4' energy: -42.187
flat angles P-C4'-P energy: -25.701
tors. eta vs tors. theta energy: -60.486
Dist. restrs. and SS energy: 0.363 (S_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: 230
Temperature: 0.950000
Total energy: -702.094732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.094732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.404119 (E_RNA)
where:
Base-Base interactions energy: -488.192
where: short stacking energy: -207.056
Base-Backbone interact. energy: -1.374
local terms energy: -212.838251
where:
bonds (distance) C4'-P energy: -37.732
bonds (distance) P-C4' energy: -40.615
flat angles C4'-P-C4' energy: -46.024
flat angles P-C4'-P energy: -27.711
tors. eta vs tors. theta energy: -60.756
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -700.003464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.003464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.402515 (E_RNA)
where:
Base-Base interactions energy: -508.670
where: short stacking energy: -199.656
Base-Backbone interact. energy: 2.275
local terms energy: -194.006969
where:
bonds (distance) C4'-P energy: -32.281
bonds (distance) P-C4' energy: -31.695
flat angles C4'-P-C4' energy: -43.318
flat angles P-C4'-P energy: -31.800
tors. eta vs tors. theta energy: -54.913
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -672.994266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.994266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.449767 (E_RNA)
where:
Base-Base interactions energy: -474.370
where: short stacking energy: -196.161
Base-Backbone interact. energy: -0.998
local terms energy: -198.081380
where:
bonds (distance) C4'-P energy: -39.554
bonds (distance) P-C4' energy: -30.550
flat angles C4'-P-C4' energy: -45.665
flat angles P-C4'-P energy: -24.763
tors. eta vs tors. theta energy: -57.550
Dist. restrs. and SS energy: 0.456 (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: 6
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -648.925106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.925106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.111755 (E_RNA)
where:
Base-Base interactions energy: -464.002
where: short stacking energy: -183.236
Base-Backbone interact. energy: -0.161
local terms energy: -184.948499
where:
bonds (distance) C4'-P energy: -30.931
bonds (distance) P-C4' energy: -38.861
flat angles C4'-P-C4' energy: -41.255
flat angles P-C4'-P energy: -25.960
tors. eta vs tors. theta energy: -47.942
Dist. restrs. and SS energy: 0.187 (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: 9
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -653.936773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.936773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.119357 (E_RNA)
where:
Base-Base interactions energy: -459.516
where: short stacking energy: -192.231
Base-Backbone interact. energy: -0.059
local terms energy: -194.544036
where:
bonds (distance) C4'-P energy: -36.606
bonds (distance) P-C4' energy: -34.938
flat angles C4'-P-C4' energy: -36.665
flat angles P-C4'-P energy: -30.538
tors. eta vs tors. theta energy: -55.796
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -641.886030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.886030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.014984 (E_RNA)
where:
Base-Base interactions energy: -461.024
where: short stacking energy: -187.686
Base-Backbone interact. energy: -0.716
local terms energy: -180.275841
where:
bonds (distance) C4'-P energy: -30.919
bonds (distance) P-C4' energy: -33.759
flat angles C4'-P-C4' energy: -37.630
flat angles P-C4'-P energy: -26.215
tors. eta vs tors. theta energy: -51.753
Dist. restrs. and SS energy: 0.129 (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: 5
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -621.207351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.207351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.436744 (E_RNA)
where:
Base-Base interactions energy: -438.964
where: short stacking energy: -184.394
Base-Backbone interact. energy: -0.090
local terms energy: -183.383118
where:
bonds (distance) C4'-P energy: -34.987
bonds (distance) P-C4' energy: -31.228
flat angles C4'-P-C4' energy: -40.923
flat angles P-C4'-P energy: -25.175
tors. eta vs tors. theta energy: -51.070
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -636.268476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.268476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.917826 (E_RNA)
where:
Base-Base interactions energy: -457.933
where: short stacking energy: -193.558
Base-Backbone interact. energy: 0.938
local terms energy: -179.922687
where:
bonds (distance) C4'-P energy: -33.259
bonds (distance) P-C4' energy: -33.721
flat angles C4'-P-C4' energy: -37.950
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -51.048
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -618.405854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.405854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.971384 (E_RNA)
where:
Base-Base interactions energy: -440.466
where: short stacking energy: -181.630
Base-Backbone interact. energy: -0.074
local terms energy: -178.431295
where:
bonds (distance) C4'-P energy: -32.935
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -39.492
flat angles P-C4'-P energy: -23.372
tors. eta vs tors. theta energy: -56.462
Dist. restrs. and SS energy: 0.566 (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: 8
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -729.992242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.992242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.525116 (E_RNA)
where:
Base-Base interactions energy: -527.771
where: short stacking energy: -218.866
Base-Backbone interact. energy: -1.217
local terms energy: -201.537511
where:
bonds (distance) C4'-P energy: -38.286
bonds (distance) P-C4' energy: -34.512
flat angles C4'-P-C4' energy: -42.791
flat angles P-C4'-P energy: -29.336
tors. eta vs tors. theta energy: -56.613
Dist. restrs. and SS energy: 0.533 (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: 231
Temperature: 0.950000
Total energy: -699.102776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.102776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.533464 (E_RNA)
where:
Base-Base interactions energy: -492.450
where: short stacking energy: -206.103
Base-Backbone interact. energy: -0.993
local terms energy: -206.090315
where:
bonds (distance) C4'-P energy: -37.741
bonds (distance) P-C4' energy: -41.427
flat angles C4'-P-C4' energy: -42.776
flat angles P-C4'-P energy: -27.382
tors. eta vs tors. theta energy: -56.764
Dist. restrs. and SS energy: 0.431 (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: 3
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -689.141112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.141112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.575665 (E_RNA)
where:
Base-Base interactions energy: -496.878
where: short stacking energy: -197.945
Base-Backbone interact. energy: -0.268
local terms energy: -192.429489
where:
bonds (distance) C4'-P energy: -37.056
bonds (distance) P-C4' energy: -35.448
flat angles C4'-P-C4' energy: -44.518
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -52.108
Dist. restrs. and SS energy: 0.435 (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: 10
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -671.743806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.743806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.071569 (E_RNA)
where:
Base-Base interactions energy: -485.973
where: short stacking energy: -197.308
Base-Backbone interact. energy: -0.497
local terms energy: -185.601478
where:
bonds (distance) C4'-P energy: -30.141
bonds (distance) P-C4' energy: -33.755
flat angles C4'-P-C4' energy: -39.331
flat angles P-C4'-P energy: -26.581
tors. eta vs tors. theta energy: -55.793
Dist. restrs. and SS energy: 0.328 (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: 6
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -664.429562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.429562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.376845 (E_RNA)
where:
Base-Base interactions energy: -481.987
where: short stacking energy: -202.579
Base-Backbone interact. energy: -0.566
local terms energy: -182.823545
where:
bonds (distance) C4'-P energy: -30.396
bonds (distance) P-C4' energy: -34.821
flat angles C4'-P-C4' energy: -35.577
flat angles P-C4'-P energy: -25.804
tors. eta vs tors. theta energy: -56.227
Dist. restrs. and SS energy: 0.947 (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: 4
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -630.340735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.340735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.774224 (E_RNA)
where:
Base-Base interactions energy: -462.145
where: short stacking energy: -182.348
Base-Backbone interact. energy: -0.006
local terms energy: -168.622628
where:
bonds (distance) C4'-P energy: -32.214
bonds (distance) P-C4' energy: -24.347
flat angles C4'-P-C4' energy: -38.881
flat angles P-C4'-P energy: -27.406
tors. eta vs tors. theta energy: -45.774
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -642.200646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.200646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.416981 (E_RNA)
where:
Base-Base interactions energy: -459.639
where: short stacking energy: -195.597
Base-Backbone interact. energy: -0.004
local terms energy: -182.773939
where:
bonds (distance) C4'-P energy: -31.470
bonds (distance) P-C4' energy: -35.535
flat angles C4'-P-C4' energy: -36.150
flat angles P-C4'-P energy: -24.609
tors. eta vs tors. theta energy: -55.010
Dist. restrs. and SS energy: 0.216 (S_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: 231
Temperature: 1.250000
Total energy: -644.424537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.424537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.761671 (E_RNA)
where:
Base-Base interactions energy: -460.742
where: short stacking energy: -182.969
Base-Backbone interact. energy: -0.066
local terms energy: -183.953965
where:
bonds (distance) C4'-P energy: -30.224
bonds (distance) P-C4' energy: -38.366
flat angles C4'-P-C4' energy: -43.454
flat angles P-C4'-P energy: -24.354
tors. eta vs tors. theta energy: -47.555
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -601.795934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.795934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.011596 (E_RNA)
where:
Base-Base interactions energy: -438.812
where: short stacking energy: -180.552
Base-Backbone interact. energy: -1.454
local terms energy: -161.745355
where:
bonds (distance) C4'-P energy: -25.280
bonds (distance) P-C4' energy: -34.998
flat angles C4'-P-C4' energy: -32.059
flat angles P-C4'-P energy: -24.814
tors. eta vs tors. theta energy: -44.595
Dist. restrs. and SS energy: 0.216 (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: 7
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -607.640477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.640477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.042334 (E_RNA)
where:
Base-Base interactions energy: -440.322
where: short stacking energy: -174.646
Base-Backbone interact. energy: -0.135
local terms energy: -167.585845
where:
bonds (distance) C4'-P energy: -23.061
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -35.702
flat angles P-C4'-P energy: -26.755
tors. eta vs tors. theta energy: -56.708
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -692.976128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.976128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.333816 (E_RNA)
where:
Base-Base interactions energy: -487.394
where: short stacking energy: -200.667
Base-Backbone interact. energy: -2.274
local terms energy: -203.665787
where:
bonds (distance) C4'-P energy: -33.950
bonds (distance) P-C4' energy: -40.582
flat angles C4'-P-C4' energy: -41.901
flat angles P-C4'-P energy: -31.643
tors. eta vs tors. theta energy: -55.590
Dist. restrs. and SS energy: 0.358 (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: 232
Temperature: 0.950000
Total energy: -709.344150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.344150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.720606 (E_RNA)
where:
Base-Base interactions energy: -506.500
where: short stacking energy: -206.969
Base-Backbone interact. energy: -0.564
local terms energy: -202.657020
where:
bonds (distance) C4'-P energy: -40.655
bonds (distance) P-C4' energy: -43.101
flat angles C4'-P-C4' energy: -33.724
flat angles P-C4'-P energy: -31.995
tors. eta vs tors. theta energy: -53.182
Dist. restrs. and SS energy: 0.376 (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: 3
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -705.277753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.277753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.682591 (E_RNA)
where:
Base-Base interactions energy: -502.797
where: short stacking energy: -202.146
Base-Backbone interact. energy: -0.599
local terms energy: -202.287097
where:
bonds (distance) C4'-P energy: -37.230
bonds (distance) P-C4' energy: -35.994
flat angles C4'-P-C4' energy: -44.232
flat angles P-C4'-P energy: -27.647
tors. eta vs tors. theta energy: -57.184
Dist. restrs. and SS energy: 0.405 (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: 10
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -673.669122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.669122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.887624 (E_RNA)
where:
Base-Base interactions energy: -478.993
where: short stacking energy: -200.223
Base-Backbone interact. energy: -0.061
local terms energy: -194.833280
where:
bonds (distance) C4'-P energy: -43.214
bonds (distance) P-C4' energy: -31.981
flat angles C4'-P-C4' energy: -39.412
flat angles P-C4'-P energy: -26.425
tors. eta vs tors. theta energy: -53.802
Dist. restrs. and SS energy: 0.219 (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: 6
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -659.390414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.390414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.962245 (E_RNA)
where:
Base-Base interactions energy: -468.292
where: short stacking energy: -206.380
Base-Backbone interact. energy: -0.267
local terms energy: -191.402831
where:
bonds (distance) C4'-P energy: -37.075
bonds (distance) P-C4' energy: -35.140
flat angles C4'-P-C4' energy: -37.925
flat angles P-C4'-P energy: -25.537
tors. eta vs tors. theta energy: -55.726
Dist. restrs. and SS energy: 0.572 (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: 4
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -630.439341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.439341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.701532 (E_RNA)
where:
Base-Base interactions energy: -449.253
where: short stacking energy: -174.261
Base-Backbone interact. energy: -0.142
local terms energy: -181.306132
where:
bonds (distance) C4'-P energy: -34.451
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -38.364
flat angles P-C4'-P energy: -29.853
tors. eta vs tors. theta energy: -49.537
Dist. restrs. and SS energy: 0.262 (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: 1
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -649.938278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.938278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.317610 (E_RNA)
where:
Base-Base interactions energy: -459.602
where: short stacking energy: -187.464
Base-Backbone interact. energy: -0.803
local terms energy: -189.913014
where:
bonds (distance) C4'-P energy: -35.391
bonds (distance) P-C4' energy: -38.162
flat angles C4'-P-C4' energy: -34.688
flat angles P-C4'-P energy: -25.720
tors. eta vs tors. theta energy: -55.952
Dist. restrs. and SS energy: 0.379 (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: 9
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -626.435233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.435233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.939644 (E_RNA)
where:
Base-Base interactions energy: -441.598
where: short stacking energy: -182.801
Base-Backbone interact. energy: 0.078
local terms energy: -185.419641
where:
bonds (distance) C4'-P energy: -39.285
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -37.925
flat angles P-C4'-P energy: -26.314
tors. eta vs tors. theta energy: -54.947
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -602.246665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.246665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.728622 (E_RNA)
where:
Base-Base interactions energy: -422.071
where: short stacking energy: -171.718
Base-Backbone interact. energy: 1.988
local terms energy: -182.645731
where:
bonds (distance) C4'-P energy: -37.428
bonds (distance) P-C4' energy: -31.136
flat angles C4'-P-C4' energy: -38.137
flat angles P-C4'-P energy: -32.166
tors. eta vs tors. theta energy: -43.779
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -600.304766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.304766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.791994 (E_RNA)
where:
Base-Base interactions energy: -428.264
where: short stacking energy: -163.734
Base-Backbone interact. energy: -0.002
local terms energy: -172.525529
where:
bonds (distance) C4'-P energy: -26.278
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -35.966
flat angles P-C4'-P energy: -30.677
tors. eta vs tors. theta energy: -48.834
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -715.281101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.281101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.459965 (E_RNA)
where:
Base-Base interactions energy: -507.194
where: short stacking energy: -216.451
Base-Backbone interact. energy: -0.611
local terms energy: -207.655014
where:
bonds (distance) C4'-P energy: -34.700
bonds (distance) P-C4' energy: -46.198
flat angles C4'-P-C4' energy: -46.297
flat angles P-C4'-P energy: -22.711
tors. eta vs tors. theta energy: -57.748
Dist. restrs. and SS energy: 0.179 (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: 8
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -706.723726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.723726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.474575 (E_RNA)
where:
Base-Base interactions energy: -509.563
where: short stacking energy: -211.608
Base-Backbone interact. energy: -0.401
local terms energy: -197.510244
where:
bonds (distance) C4'-P energy: -36.401
bonds (distance) P-C4' energy: -33.446
flat angles C4'-P-C4' energy: -41.838
flat angles P-C4'-P energy: -31.666
tors. eta vs tors. theta energy: -54.159
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -689.641823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.641823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.764316 (E_RNA)
where:
Base-Base interactions energy: -489.585
where: short stacking energy: -193.691
Base-Backbone interact. energy: -0.501
local terms energy: -199.678403
where:
bonds (distance) C4'-P energy: -31.345
bonds (distance) P-C4' energy: -44.719
flat angles C4'-P-C4' energy: -39.973
flat angles P-C4'-P energy: -31.517
tors. eta vs tors. theta energy: -52.125
Dist. restrs. and SS energy: 0.122 (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: 233
Temperature: 1.050000
Total energy: -669.422392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.422392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.689280 (E_RNA)
where:
Base-Base interactions energy: -481.881
where: short stacking energy: -200.045
Base-Backbone interact. energy: -0.429
local terms energy: -187.379165
where:
bonds (distance) C4'-P energy: -34.984
bonds (distance) P-C4' energy: -37.834
flat angles C4'-P-C4' energy: -35.683
flat angles P-C4'-P energy: -25.490
tors. eta vs tors. theta energy: -53.389
Dist. restrs. and SS energy: 0.267 (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: 10
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -667.095318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.095318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.686410 (E_RNA)
where:
Base-Base interactions energy: -467.601
where: short stacking energy: -190.722
Base-Backbone interact. energy: 0.476
local terms energy: -200.561796
where:
bonds (distance) C4'-P energy: -38.240
bonds (distance) P-C4' energy: -39.440
flat angles C4'-P-C4' energy: -44.609
flat angles P-C4'-P energy: -29.330
tors. eta vs tors. theta energy: -48.943
Dist. restrs. and SS energy: 0.591 (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: 4
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -649.696128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.696128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.146458 (E_RNA)
where:
Base-Base interactions energy: -459.471
where: short stacking energy: -186.173
Base-Backbone interact. energy: -0.229
local terms energy: -190.445955
where:
bonds (distance) C4'-P energy: -39.167
bonds (distance) P-C4' energy: -31.104
flat angles C4'-P-C4' energy: -38.353
flat angles P-C4'-P energy: -30.844
tors. eta vs tors. theta energy: -50.978
Dist. restrs. and SS energy: 0.450 (S_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: 233
Temperature: 1.200000
Total energy: -646.395414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.395414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.183578 (E_RNA)
where:
Base-Base interactions energy: -469.434
where: short stacking energy: -195.836
Base-Backbone interact. energy: -0.435
local terms energy: -177.314989
where:
bonds (distance) C4'-P energy: -32.185
bonds (distance) P-C4' energy: -26.476
flat angles C4'-P-C4' energy: -41.520
flat angles P-C4'-P energy: -25.590
tors. eta vs tors. theta energy: -51.544
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -597.811696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.811696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.139522 (E_RNA)
where:
Base-Base interactions energy: -418.149
where: short stacking energy: -177.145
Base-Backbone interact. energy: 0.409
local terms energy: -182.399356
where:
bonds (distance) C4'-P energy: -32.161
bonds (distance) P-C4' energy: -33.743
flat angles C4'-P-C4' energy: -40.026
flat angles P-C4'-P energy: -30.482
tors. eta vs tors. theta energy: -45.988
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: 9, replica: 9
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -616.123958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.123958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.141327 (E_RNA)
where:
Base-Base interactions energy: -439.495
where: short stacking energy: -183.187
Base-Backbone interact. energy: -0.790
local terms energy: -176.856408
where:
bonds (distance) C4'-P energy: -30.832
bonds (distance) P-C4' energy: -37.417
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -29.918
tors. eta vs tors. theta energy: -48.081
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: 10, replica: 5
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -607.155501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.155501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.879700 (E_RNA)
where:
Base-Base interactions energy: -443.494
where: short stacking energy: -178.076
Base-Backbone interact. energy: 0.818
local terms energy: -165.203291
where:
bonds (distance) C4'-P energy: -32.778
bonds (distance) P-C4' energy: -20.094
flat angles C4'-P-C4' energy: -40.557
flat angles P-C4'-P energy: -22.611
tors. eta vs tors. theta energy: -49.163
Dist. restrs. and SS energy: 0.724 (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: 2
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -702.374808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.374808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.674699 (E_RNA)
where:
Base-Base interactions energy: -502.845
where: short stacking energy: -210.167
Base-Backbone interact. energy: -1.213
local terms energy: -198.617210
where:
bonds (distance) C4'-P energy: -33.109
bonds (distance) P-C4' energy: -39.477
flat angles C4'-P-C4' energy: -44.286
flat angles P-C4'-P energy: -29.892
tors. eta vs tors. theta energy: -51.853
Dist. restrs. and SS energy: 0.300 (S_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: -695.985246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.985246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.524083 (E_RNA)
where:
Base-Base interactions energy: -507.290
where: short stacking energy: -207.379
Base-Backbone interact. energy: -0.450
local terms energy: -188.783404
where:
bonds (distance) C4'-P energy: -37.460
bonds (distance) P-C4' energy: -36.602
flat angles C4'-P-C4' energy: -37.508
flat angles P-C4'-P energy: -21.562
tors. eta vs tors. theta energy: -55.651
Dist. restrs. and SS energy: 0.539 (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: 3
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -688.195455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.195455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.547913 (E_RNA)
where:
Base-Base interactions energy: -494.356
where: short stacking energy: -196.753
Base-Backbone interact. energy: 0.293
local terms energy: -194.485872
where:
bonds (distance) C4'-P energy: -35.331
bonds (distance) P-C4' energy: -31.744
flat angles C4'-P-C4' energy: -45.061
flat angles P-C4'-P energy: -27.886
tors. eta vs tors. theta energy: -54.464
Dist. restrs. and SS energy: 0.352 (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: 234
Temperature: 1.050000
Total energy: -664.008775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.008775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.641508 (E_RNA)
where:
Base-Base interactions energy: -467.692
where: short stacking energy: -184.552
Base-Backbone interact. energy: -1.360
local terms energy: -195.589219
where:
bonds (distance) C4'-P energy: -35.499
bonds (distance) P-C4' energy: -38.129
flat angles C4'-P-C4' energy: -43.286
flat angles P-C4'-P energy: -30.352
tors. eta vs tors. theta energy: -48.323
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -665.073890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.073890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.580281 (E_RNA)
where:
Base-Base interactions energy: -474.570
where: short stacking energy: -196.340
Base-Backbone interact. energy: -0.041
local terms energy: -190.969452
where:
bonds (distance) C4'-P energy: -29.926
bonds (distance) P-C4' energy: -42.624
flat angles C4'-P-C4' energy: -43.372
flat angles P-C4'-P energy: -25.525
tors. eta vs tors. theta energy: -49.522
Dist. restrs. and SS energy: 0.506 (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: 10
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -643.418686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.418686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.161185 (E_RNA)
where:
Base-Base interactions energy: -450.694
where: short stacking energy: -189.954
Base-Backbone interact. energy: -0.338
local terms energy: -193.128483
where:
bonds (distance) C4'-P energy: -42.234
bonds (distance) P-C4' energy: -36.542
flat angles C4'-P-C4' energy: -35.746
flat angles P-C4'-P energy: -28.589
tors. eta vs tors. theta energy: -50.018
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -638.841923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.841923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.008793 (E_RNA)
where:
Base-Base interactions energy: -455.689
where: short stacking energy: -184.426
Base-Backbone interact. energy: -0.189
local terms energy: -183.131313
where:
bonds (distance) C4'-P energy: -32.576
bonds (distance) P-C4' energy: -36.421
flat angles C4'-P-C4' energy: -36.014
flat angles P-C4'-P energy: -28.187
tors. eta vs tors. theta energy: -49.933
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -621.085146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.085146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.918346 (E_RNA)
where:
Base-Base interactions energy: -461.043
where: short stacking energy: -187.333
Base-Backbone interact. energy: -1.623
local terms energy: -159.252068
where:
bonds (distance) C4'-P energy: -14.455
bonds (distance) P-C4' energy: -34.846
flat angles C4'-P-C4' energy: -32.202
flat angles P-C4'-P energy: -29.113
tors. eta vs tors. theta energy: -48.637
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -617.792744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.792744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.265789 (E_RNA)
where:
Base-Base interactions energy: -450.271
where: short stacking energy: -194.268
Base-Backbone interact. energy: -0.237
local terms energy: -167.758015
where:
bonds (distance) C4'-P energy: -29.953
bonds (distance) P-C4' energy: -27.038
flat angles C4'-P-C4' energy: -32.955
flat angles P-C4'-P energy: -17.619
tors. eta vs tors. theta energy: -60.193
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -603.850616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.850616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.993375 (E_RNA)
where:
Base-Base interactions energy: -440.791
where: short stacking energy: -172.495
Base-Backbone interact. energy: -0.242
local terms energy: -163.960590
where:
bonds (distance) C4'-P energy: -39.286
bonds (distance) P-C4' energy: -21.172
flat angles C4'-P-C4' energy: -32.312
flat angles P-C4'-P energy: -28.133
tors. eta vs tors. theta energy: -43.059
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: 1, replica: 2
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -697.798613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.798613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.044682 (E_RNA)
where:
Base-Base interactions energy: -488.466
where: short stacking energy: -204.524
Base-Backbone interact. energy: -0.343
local terms energy: -209.235345
where:
bonds (distance) C4'-P energy: -36.927
bonds (distance) P-C4' energy: -40.724
flat angles C4'-P-C4' energy: -45.028
flat angles P-C4'-P energy: -30.104
tors. eta vs tors. theta energy: -56.452
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -709.147458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.147458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.529064 (E_RNA)
where:
Base-Base interactions energy: -505.245
where: short stacking energy: -198.427
Base-Backbone interact. energy: 1.108
local terms energy: -205.391958
where:
bonds (distance) C4'-P energy: -35.937
bonds (distance) P-C4' energy: -36.644
flat angles C4'-P-C4' energy: -43.631
flat angles P-C4'-P energy: -29.744
tors. eta vs tors. theta energy: -59.435
Dist. restrs. and SS energy: 0.382 (S_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: 235
Temperature: 1.000000
Total energy: -688.190424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.190424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.384940 (E_RNA)
where:
Base-Base interactions energy: -492.852
where: short stacking energy: -196.417
Base-Backbone interact. energy: -2.125
local terms energy: -193.408550
where:
bonds (distance) C4'-P energy: -36.457
bonds (distance) P-C4' energy: -36.174
flat angles C4'-P-C4' energy: -38.441
flat angles P-C4'-P energy: -29.216
tors. eta vs tors. theta energy: -53.120
Dist. restrs. and SS energy: 0.195 (S_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: 235
Temperature: 1.050000
Total energy: -671.652525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.652525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.909847 (E_RNA)
where:
Base-Base interactions energy: -478.951
where: short stacking energy: -202.880
Base-Backbone interact. energy: 0.099
local terms energy: -193.057711
where:
bonds (distance) C4'-P energy: -35.012
bonds (distance) P-C4' energy: -37.907
flat angles C4'-P-C4' energy: -42.392
flat angles P-C4'-P energy: -25.541
tors. eta vs tors. theta energy: -52.206
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -664.373407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.373407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.633567 (E_RNA)
where:
Base-Base interactions energy: -483.659
where: short stacking energy: -181.474
Base-Backbone interact. energy: -0.726
local terms energy: -180.248616
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -32.359
flat angles C4'-P-C4' energy: -43.445
flat angles P-C4'-P energy: -27.945
tors. eta vs tors. theta energy: -48.556
Dist. restrs. and SS energy: 0.260 (S_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: 235
Temperature: 1.150000
Total energy: -644.088024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.088024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.369828 (E_RNA)
where:
Base-Base interactions energy: -450.851
where: short stacking energy: -179.741
Base-Backbone interact. energy: -0.513
local terms energy: -193.005295
where:
bonds (distance) C4'-P energy: -38.093
bonds (distance) P-C4' energy: -42.914
flat angles C4'-P-C4' energy: -36.104
flat angles P-C4'-P energy: -26.007
tors. eta vs tors. theta energy: -49.886
Dist. restrs. and SS energy: 0.282 (S_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: 235
Temperature: 1.200000
Total energy: -626.503084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.503084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.805744 (E_RNA)
where:
Base-Base interactions energy: -436.841
where: short stacking energy: -173.747
Base-Backbone interact. energy: -0.370
local terms energy: -190.594876
where:
bonds (distance) C4'-P energy: -36.550
bonds (distance) P-C4' energy: -38.311
flat angles C4'-P-C4' energy: -40.556
flat angles P-C4'-P energy: -24.371
tors. eta vs tors. theta energy: -50.807
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -647.589559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.589559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.282874 (E_RNA)
where:
Base-Base interactions energy: -461.787
where: short stacking energy: -193.342
Base-Backbone interact. energy: -0.960
local terms energy: -185.536543
where:
bonds (distance) C4'-P energy: -28.247
bonds (distance) P-C4' energy: -40.088
flat angles C4'-P-C4' energy: -35.654
flat angles P-C4'-P energy: -25.697
tors. eta vs tors. theta energy: -55.850
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -622.533101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.533101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.089237 (E_RNA)
where:
Base-Base interactions energy: -457.862
where: short stacking energy: -193.661
Base-Backbone interact. energy: -0.024
local terms energy: -165.202789
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -32.086
flat angles C4'-P-C4' energy: -34.432
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -53.058
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -592.494667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.494667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.238282 (E_RNA)
where:
Base-Base interactions energy: -424.484
where: short stacking energy: -181.347
Base-Backbone interact. energy: -0.355
local terms energy: -168.398742
where:
bonds (distance) C4'-P energy: -32.364
bonds (distance) P-C4' energy: -28.778
flat angles C4'-P-C4' energy: -39.952
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -46.064
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -727.815400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.815400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.133942 (E_RNA)
where:
Base-Base interactions energy: -519.423
where: short stacking energy: -200.696
Base-Backbone interact. energy: -1.268
local terms energy: -207.443233
where:
bonds (distance) C4'-P energy: -33.302
bonds (distance) P-C4' energy: -41.764
flat angles C4'-P-C4' energy: -40.594
flat angles P-C4'-P energy: -34.022
tors. eta vs tors. theta energy: -57.761
Dist. restrs. and SS energy: 0.319 (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: 2
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -699.858887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.858887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.265982 (E_RNA)
where:
Base-Base interactions energy: -489.646
where: short stacking energy: -204.709
Base-Backbone interact. energy: -0.450
local terms energy: -210.169921
where:
bonds (distance) C4'-P energy: -38.097
bonds (distance) P-C4' energy: -37.103
flat angles C4'-P-C4' energy: -45.872
flat angles P-C4'-P energy: -29.438
tors. eta vs tors. theta energy: -59.660
Dist. restrs. and SS energy: 0.407 (S_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: 236
Temperature: 1.000000
Total energy: -684.981017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.981017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.701504 (E_RNA)
where:
Base-Base interactions energy: -488.553
where: short stacking energy: -206.348
Base-Backbone interact. energy: -0.166
local terms energy: -196.982882
where:
bonds (distance) C4'-P energy: -35.464
bonds (distance) P-C4' energy: -38.148
flat angles C4'-P-C4' energy: -41.806
flat angles P-C4'-P energy: -29.237
tors. eta vs tors. theta energy: -52.327
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -681.547170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.547170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.164334 (E_RNA)
where:
Base-Base interactions energy: -477.521
where: short stacking energy: -197.989
Base-Backbone interact. energy: -0.456
local terms energy: -204.187459
where:
bonds (distance) C4'-P energy: -34.605
bonds (distance) P-C4' energy: -41.317
flat angles C4'-P-C4' energy: -42.418
flat angles P-C4'-P energy: -30.455
tors. eta vs tors. theta energy: -55.393
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -663.043163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.043163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.460423 (E_RNA)
where:
Base-Base interactions energy: -471.571
where: short stacking energy: -197.599
Base-Backbone interact. energy: -0.313
local terms energy: -191.575843
where:
bonds (distance) C4'-P energy: -30.066
bonds (distance) P-C4' energy: -32.587
flat angles C4'-P-C4' energy: -42.027
flat angles P-C4'-P energy: -30.826
tors. eta vs tors. theta energy: -56.071
Dist. restrs. and SS energy: 0.417 (S_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: -647.711212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.711212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.936552 (E_RNA)
where:
Base-Base interactions energy: -466.607
where: short stacking energy: -194.218
Base-Backbone interact. energy: -0.607
local terms energy: -180.722562
where:
bonds (distance) C4'-P energy: -29.481
bonds (distance) P-C4' energy: -30.428
flat angles C4'-P-C4' energy: -38.528
flat angles P-C4'-P energy: -28.455
tors. eta vs tors. theta energy: -53.830
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -619.317395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.317395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.910793 (E_RNA)
where:
Base-Base interactions energy: -437.100
where: short stacking energy: -179.103
Base-Backbone interact. energy: 2.350
local terms energy: -185.160450
where:
bonds (distance) C4'-P energy: -35.284
bonds (distance) P-C4' energy: -38.080
flat angles C4'-P-C4' energy: -35.698
flat angles P-C4'-P energy: -27.563
tors. eta vs tors. theta energy: -48.535
Dist. restrs. and SS energy: 0.593 (S_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: 236
Temperature: 1.250000
Total energy: -632.159296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.159296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.899343 (E_RNA)
where:
Base-Base interactions energy: -443.415
where: short stacking energy: -185.242
Base-Backbone interact. energy: -0.373
local terms energy: -189.111699
where:
bonds (distance) C4'-P energy: -27.953
bonds (distance) P-C4' energy: -35.012
flat angles C4'-P-C4' energy: -42.195
flat angles P-C4'-P energy: -34.079
tors. eta vs tors. theta energy: -49.873
Dist. restrs. and SS energy: 0.740 (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: 5
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -615.441176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.441176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.776438 (E_RNA)
where:
Base-Base interactions energy: -441.728
where: short stacking energy: -180.597
Base-Backbone interact. energy: -0.714
local terms energy: -173.334995
where:
bonds (distance) C4'-P energy: -29.044
bonds (distance) P-C4' energy: -28.265
flat angles C4'-P-C4' energy: -38.470
flat angles P-C4'-P energy: -25.976
tors. eta vs tors. theta energy: -51.579
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -611.213748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.213748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.019769 (E_RNA)
where:
Base-Base interactions energy: -439.041
where: short stacking energy: -175.789
Base-Backbone interact. energy: 2.160
local terms energy: -175.138551
where:
bonds (distance) C4'-P energy: -32.731
bonds (distance) P-C4' energy: -36.178
flat angles C4'-P-C4' energy: -35.280
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -47.427
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -714.182711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.182711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.361883 (E_RNA)
where:
Base-Base interactions energy: -510.725
where: short stacking energy: -208.560
Base-Backbone interact. energy: 0.842
local terms energy: -204.479663
where:
bonds (distance) C4'-P energy: -43.165
bonds (distance) P-C4' energy: -35.375
flat angles C4'-P-C4' energy: -43.299
flat angles P-C4'-P energy: -26.715
tors. eta vs tors. theta energy: -55.925
Dist. restrs. and SS energy: 0.179 (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: 2
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -706.256232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.256232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.692579 (E_RNA)
where:
Base-Base interactions energy: -506.367
where: short stacking energy: -216.370
Base-Backbone interact. energy: -1.044
local terms energy: -199.281462
where:
bonds (distance) C4'-P energy: -31.508
bonds (distance) P-C4' energy: -35.493
flat angles C4'-P-C4' energy: -39.880
flat angles P-C4'-P energy: -31.198
tors. eta vs tors. theta energy: -61.203
Dist. restrs. and SS energy: 0.436 (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: 8
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -674.226822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.226822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.509278 (E_RNA)
where:
Base-Base interactions energy: -482.717
where: short stacking energy: -203.054
Base-Backbone interact. energy: -0.430
local terms energy: -191.362392
where:
bonds (distance) C4'-P energy: -36.904
bonds (distance) P-C4' energy: -32.188
flat angles C4'-P-C4' energy: -39.292
flat angles P-C4'-P energy: -28.063
tors. eta vs tors. theta energy: -54.914
Dist. restrs. and SS energy: 0.282 (S_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: 237
Temperature: 1.050000
Total energy: -674.297696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.297696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.430679 (E_RNA)
where:
Base-Base interactions energy: -477.347
where: short stacking energy: -193.206
Base-Backbone interact. energy: -0.428
local terms energy: -196.655740
where:
bonds (distance) C4'-P energy: -39.542
bonds (distance) P-C4' energy: -35.804
flat angles C4'-P-C4' energy: -34.893
flat angles P-C4'-P energy: -27.869
tors. eta vs tors. theta energy: -58.548
Dist. restrs. and SS energy: 0.133 (S_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: 237
Temperature: 1.100000
Total energy: -676.323416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.323416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.511012 (E_RNA)
where:
Base-Base interactions energy: -476.239
where: short stacking energy: -196.481
Base-Backbone interact. energy: 1.078
local terms energy: -201.350429
where:
bonds (distance) C4'-P energy: -34.443
bonds (distance) P-C4' energy: -34.635
flat angles C4'-P-C4' energy: -42.093
flat angles P-C4'-P energy: -33.379
tors. eta vs tors. theta energy: -56.800
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -651.117988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.117988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.239702 (E_RNA)
where:
Base-Base interactions energy: -461.650
where: short stacking energy: -187.914
Base-Backbone interact. energy: -0.059
local terms energy: -189.530603
where:
bonds (distance) C4'-P energy: -41.057
bonds (distance) P-C4' energy: -41.387
flat angles C4'-P-C4' energy: -33.542
flat angles P-C4'-P energy: -23.021
tors. eta vs tors. theta energy: -50.524
Dist. restrs. and SS energy: 0.122 (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: 1
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -650.338514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.338514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.214477 (E_RNA)
where:
Base-Base interactions energy: -474.598
where: short stacking energy: -194.153
Base-Backbone interact. energy: -1.033
local terms energy: -175.583315
where:
bonds (distance) C4'-P energy: -33.294
bonds (distance) P-C4' energy: -28.548
flat angles C4'-P-C4' energy: -39.500
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -51.649
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -634.787551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.787551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.484941 (E_RNA)
where:
Base-Base interactions energy: -449.597
where: short stacking energy: -188.036
Base-Backbone interact. energy: 0.877
local terms energy: -186.764192
where:
bonds (distance) C4'-P energy: -30.680
bonds (distance) P-C4' energy: -38.150
flat angles C4'-P-C4' energy: -40.201
flat angles P-C4'-P energy: -29.363
tors. eta vs tors. theta energy: -48.370
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -610.308389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.308389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.553589 (E_RNA)
where:
Base-Base interactions energy: -433.455
where: short stacking energy: -170.797
Base-Backbone interact. energy: -0.227
local terms energy: -176.870847
where:
bonds (distance) C4'-P energy: -35.169
bonds (distance) P-C4' energy: -34.061
flat angles C4'-P-C4' energy: -37.380
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -46.133
Dist. restrs. and SS energy: 0.245 (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: 7
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -621.777016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.777016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.659469 (E_RNA)
where:
Base-Base interactions energy: -438.829
where: short stacking energy: -175.565
Base-Backbone interact. energy: -0.442
local terms energy: -183.388399
where:
bonds (distance) C4'-P energy: -31.367
bonds (distance) P-C4' energy: -34.796
flat angles C4'-P-C4' energy: -40.806
flat angles P-C4'-P energy: -24.055
tors. eta vs tors. theta energy: -52.364
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -720.462865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.462865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.709981 (E_RNA)
where:
Base-Base interactions energy: -518.008
where: short stacking energy: -212.433
Base-Backbone interact. energy: -0.713
local terms energy: -201.988487
where:
bonds (distance) C4'-P energy: -34.821
bonds (distance) P-C4' energy: -39.853
flat angles C4'-P-C4' energy: -40.526
flat angles P-C4'-P energy: -31.368
tors. eta vs tors. theta energy: -55.420
Dist. restrs. and SS energy: 0.247 (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: 238
Temperature: 0.950000
Total energy: -690.531003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.531003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.647362 (E_RNA)
where:
Base-Base interactions energy: -484.518
where: short stacking energy: -204.820
Base-Backbone interact. energy: -1.014
local terms energy: -205.115197
where:
bonds (distance) C4'-P energy: -34.581
bonds (distance) P-C4' energy: -38.174
flat angles C4'-P-C4' energy: -39.953
flat angles P-C4'-P energy: -32.912
tors. eta vs tors. theta energy: -59.495
Dist. restrs. and SS energy: 0.116 (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: 4
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -686.421841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.421841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.034855 (E_RNA)
where:
Base-Base interactions energy: -494.954
where: short stacking energy: -208.947
Base-Backbone interact. energy: -0.164
local terms energy: -191.916794
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -38.058
flat angles C4'-P-C4' energy: -42.654
flat angles P-C4'-P energy: -27.930
tors. eta vs tors. theta energy: -53.906
Dist. restrs. and SS energy: 0.613 (S_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: 238
Temperature: 1.050000
Total energy: -682.578819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.578819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.884007 (E_RNA)
where:
Base-Base interactions energy: -480.071
where: short stacking energy: -208.375
Base-Backbone interact. energy: -0.852
local terms energy: -201.960539
where:
bonds (distance) C4'-P energy: -38.314
bonds (distance) P-C4' energy: -35.481
flat angles C4'-P-C4' energy: -44.263
flat angles P-C4'-P energy: -25.894
tors. eta vs tors. theta energy: -58.009
Dist. restrs. and SS energy: 0.305 (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: 6
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -666.354697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.354697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.653072 (E_RNA)
where:
Base-Base interactions energy: -471.115
where: short stacking energy: -194.333
Base-Backbone interact. energy: -0.596
local terms energy: -194.942567
where:
bonds (distance) C4'-P energy: -37.813
bonds (distance) P-C4' energy: -40.017
flat angles C4'-P-C4' energy: -41.434
flat angles P-C4'-P energy: -17.772
tors. eta vs tors. theta energy: -57.906
Dist. restrs. and SS energy: 0.298 (S_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: 238
Temperature: 1.150000
Total energy: -641.123240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.123240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.230209 (E_RNA)
where:
Base-Base interactions energy: -473.089
where: short stacking energy: -194.434
Base-Backbone interact. energy: -0.026
local terms energy: -168.115526
where:
bonds (distance) C4'-P energy: -31.375
bonds (distance) P-C4' energy: -29.978
flat angles C4'-P-C4' energy: -35.545
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -47.225
Dist. restrs. and SS energy: 0.107 (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: 9
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -650.324102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.324102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.665875 (E_RNA)
where:
Base-Base interactions energy: -459.385
where: short stacking energy: -188.023
Base-Backbone interact. energy: -0.045
local terms energy: -191.235762
where:
bonds (distance) C4'-P energy: -28.612
bonds (distance) P-C4' energy: -39.301
flat angles C4'-P-C4' energy: -40.882
flat angles P-C4'-P energy: -27.149
tors. eta vs tors. theta energy: -55.291
Dist. restrs. and SS energy: 0.342 (S_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: 238
Temperature: 1.250000
Total energy: -633.384248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.384248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.897374 (E_RNA)
where:
Base-Base interactions energy: -461.068
where: short stacking energy: -183.378
Base-Backbone interact. energy: -0.178
local terms energy: -172.651144
where:
bonds (distance) C4'-P energy: -30.342
bonds (distance) P-C4' energy: -31.415
flat angles C4'-P-C4' energy: -40.132
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -46.621
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -623.593209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.593209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.110730 (E_RNA)
where:
Base-Base interactions energy: -449.241
where: short stacking energy: -183.598
Base-Backbone interact. energy: -0.609
local terms energy: -174.260655
where:
bonds (distance) C4'-P energy: -35.787
bonds (distance) P-C4' energy: -27.311
flat angles C4'-P-C4' energy: -35.310
flat angles P-C4'-P energy: -27.030
tors. eta vs tors. theta energy: -48.822
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -612.083372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.083372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.495792 (E_RNA)
where:
Base-Base interactions energy: -437.266
where: short stacking energy: -168.755
Base-Backbone interact. energy: -1.874
local terms energy: -173.355353
where:
bonds (distance) C4'-P energy: -33.138
bonds (distance) P-C4' energy: -34.728
flat angles C4'-P-C4' energy: -35.102
flat angles P-C4'-P energy: -26.758
tors. eta vs tors. theta energy: -43.630
Dist. restrs. and SS energy: 0.412 (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: 3
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -717.880229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.880229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.174991 (E_RNA)
where:
Base-Base interactions energy: -512.683
where: short stacking energy: -207.963
Base-Backbone interact. energy: -1.083
local terms energy: -204.408866
where:
bonds (distance) C4'-P energy: -32.840
bonds (distance) P-C4' energy: -34.854
flat angles C4'-P-C4' energy: -43.106
flat angles P-C4'-P energy: -35.356
tors. eta vs tors. theta energy: -58.253
Dist. restrs. and SS energy: 0.295 (S_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: 239
Temperature: 0.950000
Total energy: -712.253671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.253671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.514930 (E_RNA)
where:
Base-Base interactions energy: -507.632
where: short stacking energy: -208.196
Base-Backbone interact. energy: 0.257
local terms energy: -205.139908
where:
bonds (distance) C4'-P energy: -33.747
bonds (distance) P-C4' energy: -39.593
flat angles C4'-P-C4' energy: -45.002
flat angles P-C4'-P energy: -34.467
tors. eta vs tors. theta energy: -52.330
Dist. restrs. and SS energy: 0.261 (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: 2
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -692.299892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.299892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.540393 (E_RNA)
where:
Base-Base interactions energy: -477.288
where: short stacking energy: -199.429
Base-Backbone interact. energy: -0.678
local terms energy: -214.574861
where:
bonds (distance) C4'-P energy: -36.127
bonds (distance) P-C4' energy: -42.338
flat angles C4'-P-C4' energy: -45.224
flat angles P-C4'-P energy: -31.024
tors. eta vs tors. theta energy: -59.862
Dist. restrs. and SS energy: 0.241 (S_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: 239
Temperature: 1.050000
Total energy: -684.952196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.952196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.368268 (E_RNA)
where:
Base-Base interactions energy: -492.112
where: short stacking energy: -193.206
Base-Backbone interact. energy: -0.496
local terms energy: -192.759972
where:
bonds (distance) C4'-P energy: -33.262
bonds (distance) P-C4' energy: -33.506
flat angles C4'-P-C4' energy: -44.125
flat angles P-C4'-P energy: -27.883
tors. eta vs tors. theta energy: -53.984
Dist. restrs. and SS energy: 0.416 (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: 6
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -663.877139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.877139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.348282 (E_RNA)
where:
Base-Base interactions energy: -467.913
where: short stacking energy: -185.843
Base-Backbone interact. energy: -0.834
local terms energy: -195.600914
where:
bonds (distance) C4'-P energy: -34.515
bonds (distance) P-C4' energy: -35.274
flat angles C4'-P-C4' energy: -43.977
flat angles P-C4'-P energy: -31.500
tors. eta vs tors. theta energy: -50.335
Dist. restrs. and SS energy: 0.471 (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: 239
Temperature: 1.150000
Total energy: -672.325066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.325066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.612223 (E_RNA)
where:
Base-Base interactions energy: -488.228
where: short stacking energy: -210.486
Base-Backbone interact. energy: 3.103
local terms energy: -187.488004
where:
bonds (distance) C4'-P energy: -27.538
bonds (distance) P-C4' energy: -25.826
flat angles C4'-P-C4' energy: -44.659
flat angles P-C4'-P energy: -28.816
tors. eta vs tors. theta energy: -60.649
Dist. restrs. and SS energy: 0.287 (S_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: 239
Temperature: 1.200000
Total energy: -645.357285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.357285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.852675 (E_RNA)
where:
Base-Base interactions energy: -455.916
where: short stacking energy: -192.677
Base-Backbone interact. energy: -0.171
local terms energy: -189.765181
where:
bonds (distance) C4'-P energy: -29.602
bonds (distance) P-C4' energy: -37.869
flat angles C4'-P-C4' energy: -38.609
flat angles P-C4'-P energy: -31.124
tors. eta vs tors. theta energy: -52.562
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -617.742925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.742925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.119120 (E_RNA)
where:
Base-Base interactions energy: -449.433
where: short stacking energy: -182.610
Base-Backbone interact. energy: 0.452
local terms energy: -169.138646
where:
bonds (distance) C4'-P energy: -31.374
bonds (distance) P-C4' energy: -27.823
flat angles C4'-P-C4' energy: -36.908
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -49.628
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -620.911480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.911480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.536400 (E_RNA)
where:
Base-Base interactions energy: -428.333
where: short stacking energy: -176.166
Base-Backbone interact. energy: -1.402
local terms energy: -191.801457
where:
bonds (distance) C4'-P energy: -38.811
bonds (distance) P-C4' energy: -38.964
flat angles C4'-P-C4' energy: -41.563
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -51.099
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -604.732202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.732202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.021406 (E_RNA)
where:
Base-Base interactions energy: -433.134
where: short stacking energy: -181.590
Base-Backbone interact. energy: -0.671
local terms energy: -172.216299
where:
bonds (distance) C4'-P energy: -31.373
bonds (distance) P-C4' energy: -32.402
flat angles C4'-P-C4' energy: -36.848
flat angles P-C4'-P energy: -23.750
tors. eta vs tors. theta energy: -47.843
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -725.736253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.736253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.266585 (E_RNA)
where:
Base-Base interactions energy: -517.953
where: short stacking energy: -215.020
Base-Backbone interact. energy: -0.588
local terms energy: -207.726214
where:
bonds (distance) C4'-P energy: -38.652
bonds (distance) P-C4' energy: -36.771
flat angles C4'-P-C4' energy: -43.067
flat angles P-C4'-P energy: -31.619
tors. eta vs tors. theta energy: -57.617
Dist. restrs. and SS energy: 0.530 (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: 4
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -704.944427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.944427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.286748 (E_RNA)
where:
Base-Base interactions energy: -498.074
where: short stacking energy: -208.483
Base-Backbone interact. energy: -1.006
local terms energy: -206.207209
where:
bonds (distance) C4'-P energy: -35.704
bonds (distance) P-C4' energy: -40.919
flat angles C4'-P-C4' energy: -45.325
flat angles P-C4'-P energy: -26.474
tors. eta vs tors. theta energy: -57.785
Dist. restrs. and SS energy: 0.342 (S_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: 240
Temperature: 1.000000
Total energy: -686.878652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.878652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.096428 (E_RNA)
where:
Base-Base interactions energy: -484.971
where: short stacking energy: -189.403
Base-Backbone interact. energy: -1.838
local terms energy: -200.287572
where:
bonds (distance) C4'-P energy: -28.662
bonds (distance) P-C4' energy: -36.684
flat angles C4'-P-C4' energy: -45.466
flat angles P-C4'-P energy: -29.619
tors. eta vs tors. theta energy: -59.855
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -673.602745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.602745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.820791 (E_RNA)
where:
Base-Base interactions energy: -485.256
where: short stacking energy: -198.276
Base-Backbone interact. energy: -0.609
local terms energy: -187.955917
where:
bonds (distance) C4'-P energy: -27.705
bonds (distance) P-C4' energy: -33.521
flat angles C4'-P-C4' energy: -41.368
flat angles P-C4'-P energy: -25.480
tors. eta vs tors. theta energy: -59.881
Dist. restrs. and SS energy: 0.218 (S_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: 240
Temperature: 1.100000
Total energy: -682.843997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.843997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.195398 (E_RNA)
where:
Base-Base interactions energy: -484.359
where: short stacking energy: -202.495
Base-Backbone interact. energy: -0.711
local terms energy: -198.125938
where:
bonds (distance) C4'-P energy: -30.471
bonds (distance) P-C4' energy: -41.342
flat angles C4'-P-C4' energy: -41.542
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -62.016
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -653.119414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.119414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.371410 (E_RNA)
where:
Base-Base interactions energy: -475.224
where: short stacking energy: -203.481
Base-Backbone interact. energy: -0.107
local terms energy: -178.040523
where:
bonds (distance) C4'-P energy: -34.748
bonds (distance) P-C4' energy: -31.477
flat angles C4'-P-C4' energy: -38.930
flat angles P-C4'-P energy: -18.068
tors. eta vs tors. theta energy: -54.816
Dist. restrs. and SS energy: 0.252 (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: 7
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -637.384184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.384184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.728549 (E_RNA)
where:
Base-Base interactions energy: -462.617
where: short stacking energy: -195.313
Base-Backbone interact. energy: -0.103
local terms energy: -175.008800
where:
bonds (distance) C4'-P energy: -31.411
bonds (distance) P-C4' energy: -36.485
flat angles C4'-P-C4' energy: -37.636
flat angles P-C4'-P energy: -18.104
tors. eta vs tors. theta energy: -51.372
Dist. restrs. and SS energy: 0.344 (S_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: -621.223627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.223627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.458433 (E_RNA)
where:
Base-Base interactions energy: -450.501
where: short stacking energy: -183.276
Base-Backbone interact. energy: -0.451
local terms energy: -170.506623
where:
bonds (distance) C4'-P energy: -30.543
bonds (distance) P-C4' energy: -36.825
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -27.264
tors. eta vs tors. theta energy: -42.230
Dist. restrs. and SS energy: 0.235 (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: 5
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -617.882300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.882300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.640143 (E_RNA)
where:
Base-Base interactions energy: -430.092
where: short stacking energy: -185.484
Base-Backbone interact. energy: -0.323
local terms energy: -188.225537
where:
bonds (distance) C4'-P energy: -36.528
bonds (distance) P-C4' energy: -31.712
flat angles C4'-P-C4' energy: -44.307
flat angles P-C4'-P energy: -24.905
tors. eta vs tors. theta energy: -50.774
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -605.513042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.513042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.807862 (E_RNA)
where:
Base-Base interactions energy: -428.201
where: short stacking energy: -175.463
Base-Backbone interact. energy: -0.816
local terms energy: -176.790867
where:
bonds (distance) C4'-P energy: -27.665
bonds (distance) P-C4' energy: -39.329
flat angles C4'-P-C4' energy: -35.900
flat angles P-C4'-P energy: -24.783
tors. eta vs tors. theta energy: -49.113
Dist. restrs. and SS energy: 0.295 (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: 3
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -726.006713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.006713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.298432 (E_RNA)
where:
Base-Base interactions energy: -529.828
where: short stacking energy: -215.436
Base-Backbone interact. energy: -1.379
local terms energy: -195.091649
where:
bonds (distance) C4'-P energy: -36.915
bonds (distance) P-C4' energy: -35.306
flat angles C4'-P-C4' energy: -37.611
flat angles P-C4'-P energy: -29.747
tors. eta vs tors. theta energy: -55.513
Dist. restrs. and SS energy: 0.292 (S_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: 241
Temperature: 0.950000
Total energy: -709.581778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.581778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.983314 (E_RNA)
where:
Base-Base interactions energy: -510.034
where: short stacking energy: -217.243
Base-Backbone interact. energy: -0.102
local terms energy: -199.847323
where:
bonds (distance) C4'-P energy: -29.246
bonds (distance) P-C4' energy: -32.628
flat angles C4'-P-C4' energy: -45.834
flat angles P-C4'-P energy: -32.638
tors. eta vs tors. theta energy: -59.501
Dist. restrs. and SS energy: 0.402 (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: 4
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -692.998101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.998101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.121630 (E_RNA)
where:
Base-Base interactions energy: -492.021
where: short stacking energy: -198.932
Base-Backbone interact. energy: -1.370
local terms energy: -199.730559
where:
bonds (distance) C4'-P energy: -32.579
bonds (distance) P-C4' energy: -42.068
flat angles C4'-P-C4' energy: -42.520
flat angles P-C4'-P energy: -27.442
tors. eta vs tors. theta energy: -55.121
Dist. restrs. and SS energy: 0.124 (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: 6
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -671.388711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.388711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.693853 (E_RNA)
where:
Base-Base interactions energy: -482.248
where: short stacking energy: -198.058
Base-Backbone interact. energy: -0.098
local terms energy: -189.347455
where:
bonds (distance) C4'-P energy: -40.174
bonds (distance) P-C4' energy: -33.599
flat angles C4'-P-C4' energy: -43.318
flat angles P-C4'-P energy: -22.599
tors. eta vs tors. theta energy: -49.657
Dist. restrs. and SS energy: 0.305 (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: 8
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -667.356469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.356469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.523685 (E_RNA)
where:
Base-Base interactions energy: -473.039
where: short stacking energy: -188.439
Base-Backbone interact. energy: -0.329
local terms energy: -194.155493
where:
bonds (distance) C4'-P energy: -33.190
bonds (distance) P-C4' energy: -38.041
flat angles C4'-P-C4' energy: -38.683
flat angles P-C4'-P energy: -27.452
tors. eta vs tors. theta energy: -56.790
Dist. restrs. and SS energy: 0.167 (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: 9
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -642.970939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.970939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.239505 (E_RNA)
where:
Base-Base interactions energy: -453.955
where: short stacking energy: -196.553
Base-Backbone interact. energy: -0.127
local terms energy: -189.157635
where:
bonds (distance) C4'-P energy: -32.832
bonds (distance) P-C4' energy: -36.808
flat angles C4'-P-C4' energy: -38.312
flat angles P-C4'-P energy: -26.021
tors. eta vs tors. theta energy: -55.184
Dist. restrs. and SS energy: 0.269 (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: 7
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -653.377703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.377703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.657440 (E_RNA)
where:
Base-Base interactions energy: -473.582
where: short stacking energy: -202.415
Base-Backbone interact. energy: -0.259
local terms energy: -179.816355
where:
bonds (distance) C4'-P energy: -34.234
bonds (distance) P-C4' energy: -36.515
flat angles C4'-P-C4' energy: -38.597
flat angles P-C4'-P energy: -16.551
tors. eta vs tors. theta energy: -53.919
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -633.243698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.243698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.757568 (E_RNA)
where:
Base-Base interactions energy: -452.116
where: short stacking energy: -185.876
Base-Backbone interact. energy: 1.146
local terms energy: -182.787514
where:
bonds (distance) C4'-P energy: -32.742
bonds (distance) P-C4' energy: -37.132
flat angles C4'-P-C4' energy: -32.656
flat angles P-C4'-P energy: -31.251
tors. eta vs tors. theta energy: -49.008
Dist. restrs. and SS energy: 0.514 (S_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: -603.505060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.505060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.787376 (E_RNA)
where:
Base-Base interactions energy: -441.522
where: short stacking energy: -171.150
Base-Backbone interact. energy: 0.611
local terms energy: -162.876688
where:
bonds (distance) C4'-P energy: -18.509
bonds (distance) P-C4' energy: -31.795
flat angles C4'-P-C4' energy: -38.805
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -50.166
Dist. restrs. and SS energy: 0.282 (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: 1
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -603.780818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.780818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.501397 (E_RNA)
where:
Base-Base interactions energy: -439.593
where: short stacking energy: -173.011
Base-Backbone interact. energy: 1.020
local terms energy: -165.928547
where:
bonds (distance) C4'-P energy: -34.336
bonds (distance) P-C4' energy: -34.559
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -26.046
tors. eta vs tors. theta energy: -41.077
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: 1, replica: 2
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -715.307714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.307714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.382450 (E_RNA)
where:
Base-Base interactions energy: -506.001
where: short stacking energy: -221.952
Base-Backbone interact. energy: -1.369
local terms energy: -208.012190
where:
bonds (distance) C4'-P energy: -38.241
bonds (distance) P-C4' energy: -25.754
flat angles C4'-P-C4' energy: -47.700
flat angles P-C4'-P energy: -34.347
tors. eta vs tors. theta energy: -61.970
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -710.681540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.681540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.130687 (E_RNA)
where:
Base-Base interactions energy: -506.334
where: short stacking energy: -201.349
Base-Backbone interact. energy: -0.484
local terms energy: -204.312522
where:
bonds (distance) C4'-P energy: -34.119
bonds (distance) P-C4' energy: -37.480
flat angles C4'-P-C4' energy: -46.076
flat angles P-C4'-P energy: -30.864
tors. eta vs tors. theta energy: -55.773
Dist. restrs. and SS energy: 0.449 (S_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: 242
Temperature: 1.000000
Total energy: -696.859572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.859572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.168399 (E_RNA)
where:
Base-Base interactions energy: -491.276
where: short stacking energy: -210.244
Base-Backbone interact. energy: -0.335
local terms energy: -205.557653
where:
bonds (distance) C4'-P energy: -32.803
bonds (distance) P-C4' energy: -44.016
flat angles C4'-P-C4' energy: -42.837
flat angles P-C4'-P energy: -30.726
tors. eta vs tors. theta energy: -55.176
Dist. restrs. and SS energy: 0.309 (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: 242
Temperature: 1.050000
Total energy: -664.269874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.269874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.818708 (E_RNA)
where:
Base-Base interactions energy: -488.350
where: short stacking energy: -207.467
Base-Backbone interact. energy: 0.200
local terms energy: -176.668672
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -31.636
flat angles C4'-P-C4' energy: -40.852
flat angles P-C4'-P energy: -21.874
tors. eta vs tors. theta energy: -54.420
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -661.482974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.482974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.277498 (E_RNA)
where:
Base-Base interactions energy: -467.587
where: short stacking energy: -200.425
Base-Backbone interact. energy: -0.240
local terms energy: -194.450029
where:
bonds (distance) C4'-P energy: -32.842
bonds (distance) P-C4' energy: -38.782
flat angles C4'-P-C4' energy: -36.786
flat angles P-C4'-P energy: -28.491
tors. eta vs tors. theta energy: -57.549
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -652.589269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.589269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.874252 (E_RNA)
where:
Base-Base interactions energy: -469.682
where: short stacking energy: -186.424
Base-Backbone interact. energy: -0.671
local terms energy: -182.520841
where:
bonds (distance) C4'-P energy: -36.987
bonds (distance) P-C4' energy: -31.653
flat angles C4'-P-C4' energy: -37.507
flat angles P-C4'-P energy: -27.504
tors. eta vs tors. theta energy: -48.870
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -629.030816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.030816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.653506 (E_RNA)
where:
Base-Base interactions energy: -442.571
where: short stacking energy: -177.001
Base-Backbone interact. energy: -0.355
local terms energy: -186.727455
where:
bonds (distance) C4'-P energy: -36.048
bonds (distance) P-C4' energy: -31.389
flat angles C4'-P-C4' energy: -35.384
flat angles P-C4'-P energy: -34.520
tors. eta vs tors. theta energy: -49.386
Dist. restrs. and SS energy: 0.623 (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: 5
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -630.730086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.730086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.915555 (E_RNA)
where:
Base-Base interactions energy: -454.102
where: short stacking energy: -184.741
Base-Backbone interact. energy: -0.265
local terms energy: -176.547969
where:
bonds (distance) C4'-P energy: -39.045
bonds (distance) P-C4' energy: -28.274
flat angles C4'-P-C4' energy: -35.250
flat angles P-C4'-P energy: -26.774
tors. eta vs tors. theta energy: -47.205
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -600.436699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.436699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.164915 (E_RNA)
where:
Base-Base interactions energy: -425.883
where: short stacking energy: -180.971
Base-Backbone interact. energy: -0.901
local terms energy: -174.381090
where:
bonds (distance) C4'-P energy: -26.165
bonds (distance) P-C4' energy: -29.288
flat angles C4'-P-C4' energy: -41.010
flat angles P-C4'-P energy: -26.728
tors. eta vs tors. theta energy: -51.189
Dist. restrs. and SS energy: 0.728 (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: 10
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -623.840893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.840893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.969502 (E_RNA)
where:
Base-Base interactions energy: -453.728
where: short stacking energy: -193.510
Base-Backbone interact. energy: -0.216
local terms energy: -171.026211
where:
bonds (distance) C4'-P energy: -23.993
bonds (distance) P-C4' energy: -29.136
flat angles C4'-P-C4' energy: -36.106
flat angles P-C4'-P energy: -30.610
tors. eta vs tors. theta energy: -51.182
Dist. restrs. and SS energy: 1.129 (S_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: 243
Temperature: 0.900000
Total energy: -720.147563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.147563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.517745 (E_RNA)
where:
Base-Base interactions energy: -507.286
where: short stacking energy: -212.246
Base-Backbone interact. energy: -0.734
local terms energy: -212.497913
where:
bonds (distance) C4'-P energy: -43.376
bonds (distance) P-C4' energy: -34.782
flat angles C4'-P-C4' energy: -44.759
flat angles P-C4'-P energy: -31.898
tors. eta vs tors. theta energy: -57.683
Dist. restrs. and SS energy: 0.370 (S_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: 243
Temperature: 0.950000
Total energy: -712.218951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.218951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.453594 (E_RNA)
where:
Base-Base interactions energy: -501.365
where: short stacking energy: -207.125
Base-Backbone interact. energy: -0.347
local terms energy: -210.741647
where:
bonds (distance) C4'-P energy: -40.110
bonds (distance) P-C4' energy: -43.215
flat angles C4'-P-C4' energy: -42.871
flat angles P-C4'-P energy: -30.032
tors. eta vs tors. theta energy: -54.513
Dist. restrs. and SS energy: 0.235 (S_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: 243
Temperature: 1.000000
Total energy: -692.718858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.718858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.016887 (E_RNA)
where:
Base-Base interactions energy: -493.578
where: short stacking energy: -211.701
Base-Backbone interact. energy: 0.342
local terms energy: -199.780957
where:
bonds (distance) C4'-P energy: -36.006
bonds (distance) P-C4' energy: -34.138
flat angles C4'-P-C4' energy: -42.740
flat angles P-C4'-P energy: -31.820
tors. eta vs tors. theta energy: -55.077
Dist. restrs. and SS energy: 0.298 (S_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: 243
Temperature: 1.050000
Total energy: -675.154625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.154625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.367281 (E_RNA)
where:
Base-Base interactions energy: -490.963
where: short stacking energy: -207.078
Base-Backbone interact. energy: 0.526
local terms energy: -184.931004
where:
bonds (distance) C4'-P energy: -36.384
bonds (distance) P-C4' energy: -30.516
flat angles C4'-P-C4' energy: -37.179
flat angles P-C4'-P energy: -23.306
tors. eta vs tors. theta energy: -57.546
Dist. restrs. and SS energy: 0.213 (S_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: 243
Temperature: 1.100000
Total energy: -662.984793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.984793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.254665 (E_RNA)
where:
Base-Base interactions energy: -474.259
where: short stacking energy: -194.975
Base-Backbone interact. energy: -0.144
local terms energy: -188.851851
where:
bonds (distance) C4'-P energy: -24.721
bonds (distance) P-C4' energy: -36.056
flat angles C4'-P-C4' energy: -38.130
flat angles P-C4'-P energy: -32.929
tors. eta vs tors. theta energy: -57.016
Dist. restrs. and SS energy: 0.270 (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: 243
Temperature: 1.150000
Total energy: -651.789097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.789097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.013519 (E_RNA)
where:
Base-Base interactions energy: -471.265
where: short stacking energy: -191.562
Base-Backbone interact. energy: -0.243
local terms energy: -180.505657
where:
bonds (distance) C4'-P energy: -34.767
bonds (distance) P-C4' energy: -33.149
flat angles C4'-P-C4' energy: -37.746
flat angles P-C4'-P energy: -18.984
tors. eta vs tors. theta energy: -55.859
Dist. restrs. and SS energy: 0.224 (S_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: 243
Temperature: 1.200000
Total energy: -627.505246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.505246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.218228 (E_RNA)
where:
Base-Base interactions energy: -436.994
where: short stacking energy: -172.410
Base-Backbone interact. energy: -0.848
local terms energy: -190.376477
where:
bonds (distance) C4'-P energy: -35.695
bonds (distance) P-C4' energy: -37.319
flat angles C4'-P-C4' energy: -42.997
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -50.117
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -628.197423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.197423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.424836 (E_RNA)
where:
Base-Base interactions energy: -457.171
where: short stacking energy: -188.299
Base-Backbone interact. energy: 0.115
local terms energy: -171.368596
where:
bonds (distance) C4'-P energy: -13.572
bonds (distance) P-C4' energy: -35.092
flat angles C4'-P-C4' energy: -41.207
flat angles P-C4'-P energy: -30.585
tors. eta vs tors. theta energy: -50.912
Dist. restrs. and SS energy: 0.227 (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: 5
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -613.854871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.854871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.961645 (E_RNA)
where:
Base-Base interactions energy: -439.431
where: short stacking energy: -179.258
Base-Backbone interact. energy: 0.139
local terms energy: -175.669950
where:
bonds (distance) C4'-P energy: -30.232
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -41.318
flat angles P-C4'-P energy: -25.853
tors. eta vs tors. theta energy: -50.126
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -612.719337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.719337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.394345 (E_RNA)
where:
Base-Base interactions energy: -444.950
where: short stacking energy: -184.305
Base-Backbone interact. energy: -1.257
local terms energy: -167.187046
where:
bonds (distance) C4'-P energy: -29.357
bonds (distance) P-C4' energy: -29.237
flat angles C4'-P-C4' energy: -36.357
flat angles P-C4'-P energy: -22.732
tors. eta vs tors. theta energy: -49.504
Dist. restrs. and SS energy: 0.675 (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: 3
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -712.053087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.053087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.248574 (E_RNA)
where:
Base-Base interactions energy: -509.528
where: short stacking energy: -212.093
Base-Backbone interact. energy: -0.829
local terms energy: -201.891752
where:
bonds (distance) C4'-P energy: -30.706
bonds (distance) P-C4' energy: -42.678
flat angles C4'-P-C4' energy: -40.986
flat angles P-C4'-P energy: -32.914
tors. eta vs tors. theta energy: -54.607
Dist. restrs. and SS energy: 0.195 (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: 2
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -704.090934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.090934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.392945 (E_RNA)
where:
Base-Base interactions energy: -488.437
where: short stacking energy: -211.764
Base-Backbone interact. energy: -0.296
local terms energy: -215.659841
where:
bonds (distance) C4'-P energy: -40.150
bonds (distance) P-C4' energy: -40.358
flat angles C4'-P-C4' energy: -46.197
flat angles P-C4'-P energy: -26.670
tors. eta vs tors. theta energy: -62.284
Dist. restrs. and SS energy: 0.302 (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: 6
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -699.091284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.091284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.626534 (E_RNA)
where:
Base-Base interactions energy: -494.195
where: short stacking energy: -212.129
Base-Backbone interact. energy: -0.239
local terms energy: -205.192419
where:
bonds (distance) C4'-P energy: -33.814
bonds (distance) P-C4' energy: -42.452
flat angles C4'-P-C4' energy: -44.342
flat angles P-C4'-P energy: -27.774
tors. eta vs tors. theta energy: -56.811
Dist. restrs. and SS energy: 0.535 (S_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: 244
Temperature: 1.050000
Total energy: -686.175432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.175432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.318342 (E_RNA)
where:
Base-Base interactions energy: -500.278
where: short stacking energy: -202.014
Base-Backbone interact. energy: -0.500
local terms energy: -185.540114
where:
bonds (distance) C4'-P energy: -34.991
bonds (distance) P-C4' energy: -25.769
flat angles C4'-P-C4' energy: -46.359
flat angles P-C4'-P energy: -25.504
tors. eta vs tors. theta energy: -52.917
Dist. restrs. and SS energy: 0.143 (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: 8
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -667.447533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.447533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.732068 (E_RNA)
where:
Base-Base interactions energy: -473.717
where: short stacking energy: -191.182
Base-Backbone interact. energy: -0.135
local terms energy: -193.880415
where:
bonds (distance) C4'-P energy: -36.645
bonds (distance) P-C4' energy: -39.010
flat angles C4'-P-C4' energy: -37.780
flat angles P-C4'-P energy: -23.920
tors. eta vs tors. theta energy: -56.526
Dist. restrs. and SS energy: 0.285 (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: 9
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -648.860700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.860700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.164672 (E_RNA)
where:
Base-Base interactions energy: -457.220
where: short stacking energy: -179.430
Base-Backbone interact. energy: -0.913
local terms energy: -191.031793
where:
bonds (distance) C4'-P energy: -34.121
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -41.414
flat angles P-C4'-P energy: -32.359
tors. eta vs tors. theta energy: -52.511
Dist. restrs. and SS energy: 0.304 (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: 1
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -633.106102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.106102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.919082 (E_RNA)
where:
Base-Base interactions energy: -441.224
where: short stacking energy: -187.839
Base-Backbone interact. energy: -0.617
local terms energy: -192.078208
where:
bonds (distance) C4'-P energy: -37.232
bonds (distance) P-C4' energy: -33.226
flat angles C4'-P-C4' energy: -42.127
flat angles P-C4'-P energy: -24.393
tors. eta vs tors. theta energy: -55.100
Dist. restrs. and SS energy: 0.813 (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: 7
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -621.125204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.125204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.555578 (E_RNA)
where:
Base-Base interactions energy: -430.045
where: short stacking energy: -167.815
Base-Backbone interact. energy: -0.387
local terms energy: -191.123514
where:
bonds (distance) C4'-P energy: -38.726
bonds (distance) P-C4' energy: -37.616
flat angles C4'-P-C4' energy: -40.037
flat angles P-C4'-P energy: -22.229
tors. eta vs tors. theta energy: -52.516
Dist. restrs. and SS energy: 0.430 (S_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: -604.524196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.524196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.107728 (E_RNA)
where:
Base-Base interactions energy: -438.237
where: short stacking energy: -168.158
Base-Backbone interact. energy: -0.419
local terms energy: -166.451779
where:
bonds (distance) C4'-P energy: -36.752
bonds (distance) P-C4' energy: -33.294
flat angles C4'-P-C4' energy: -28.538
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -46.239
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -596.047412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.047412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.469559 (E_RNA)
where:
Base-Base interactions energy: -432.202
where: short stacking energy: -169.352
Base-Backbone interact. energy: 6.452
local terms energy: -170.719758
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -39.597
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -26.581
tors. eta vs tors. theta energy: -45.540
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -721.202031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.202031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.743709 (E_RNA)
where:
Base-Base interactions energy: -513.949
where: short stacking energy: -206.923
Base-Backbone interact. energy: -0.577
local terms energy: -207.218563
where:
bonds (distance) C4'-P energy: -38.244
bonds (distance) P-C4' energy: -39.676
flat angles C4'-P-C4' energy: -44.292
flat angles P-C4'-P energy: -27.828
tors. eta vs tors. theta energy: -57.178
Dist. restrs. and SS energy: 0.542 (S_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: 245
Temperature: 0.950000
Total energy: -702.036458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.036458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.214288 (E_RNA)
where:
Base-Base interactions energy: -494.937
where: short stacking energy: -210.349
Base-Backbone interact. energy: -1.103
local terms energy: -206.173986
where:
bonds (distance) C4'-P energy: -34.972
bonds (distance) P-C4' energy: -40.548
flat angles C4'-P-C4' energy: -41.913
flat angles P-C4'-P energy: -30.752
tors. eta vs tors. theta energy: -57.989
Dist. restrs. and SS energy: 0.178 (S_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: 245
Temperature: 1.000000
Total energy: -677.701205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.701205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.044077 (E_RNA)
where:
Base-Base interactions energy: -487.624
where: short stacking energy: -207.811
Base-Backbone interact. energy: -0.371
local terms energy: -190.048964
where:
bonds (distance) C4'-P energy: -32.596
bonds (distance) P-C4' energy: -38.491
flat angles C4'-P-C4' energy: -32.126
flat angles P-C4'-P energy: -28.482
tors. eta vs tors. theta energy: -58.355
Dist. restrs. and SS energy: 0.343 (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: 245
Temperature: 1.050000
Total energy: -675.939282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.939282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.187371 (E_RNA)
where:
Base-Base interactions energy: -485.602
where: short stacking energy: -201.347
Base-Backbone interact. energy: -0.661
local terms energy: -189.924631
where:
bonds (distance) C4'-P energy: -38.347
bonds (distance) P-C4' energy: -37.262
flat angles C4'-P-C4' energy: -38.125
flat angles P-C4'-P energy: -22.627
tors. eta vs tors. theta energy: -53.563
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -645.602409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.602409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.136830 (E_RNA)
where:
Base-Base interactions energy: -468.425
where: short stacking energy: -182.473
Base-Backbone interact. energy: 0.267
local terms energy: -177.978657
where:
bonds (distance) C4'-P energy: -33.349
bonds (distance) P-C4' energy: -27.588
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -32.729
tors. eta vs tors. theta energy: -53.212
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -650.064650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.064650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.468573 (E_RNA)
where:
Base-Base interactions energy: -464.534
where: short stacking energy: -188.954
Base-Backbone interact. energy: -0.380
local terms energy: -185.554397
where:
bonds (distance) C4'-P energy: -29.897
bonds (distance) P-C4' energy: -38.941
flat angles C4'-P-C4' energy: -36.978
flat angles P-C4'-P energy: -30.874
tors. eta vs tors. theta energy: -48.865
Dist. restrs. and SS energy: 0.404 (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: 1
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -642.911047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.911047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.283159 (E_RNA)
where:
Base-Base interactions energy: -458.194
where: short stacking energy: -187.120
Base-Backbone interact. energy: -0.225
local terms energy: -184.864064
where:
bonds (distance) C4'-P energy: -40.393
bonds (distance) P-C4' energy: -34.692
flat angles C4'-P-C4' energy: -41.945
flat angles P-C4'-P energy: -18.439
tors. eta vs tors. theta energy: -49.395
Dist. restrs. and SS energy: 0.372 (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: 7
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -624.238804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.238804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.974056 (E_RNA)
where:
Base-Base interactions energy: -458.068
where: short stacking energy: -180.305
Base-Backbone interact. energy: -1.046
local terms energy: -165.859792
where:
bonds (distance) C4'-P energy: -25.873
bonds (distance) P-C4' energy: -22.612
flat angles C4'-P-C4' energy: -40.324
flat angles P-C4'-P energy: -29.861
tors. eta vs tors. theta energy: -47.190
Dist. restrs. and SS energy: 0.735 (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: 10
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -631.482295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.482295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.591684 (E_RNA)
where:
Base-Base interactions energy: -473.425
where: short stacking energy: -190.550
Base-Backbone interact. energy: -1.082
local terms energy: -157.084318
where:
bonds (distance) C4'-P energy: -19.754
bonds (distance) P-C4' energy: -20.699
flat angles C4'-P-C4' energy: -39.504
flat angles P-C4'-P energy: -25.805
tors. eta vs tors. theta energy: -51.323
Dist. restrs. and SS energy: 0.109 (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: 5
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -600.102032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.102032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.374736 (E_RNA)
where:
Base-Base interactions energy: -424.113
where: short stacking energy: -170.585
Base-Backbone interact. energy: -1.094
local terms energy: -175.168079
where:
bonds (distance) C4'-P energy: -35.137
bonds (distance) P-C4' energy: -32.529
flat angles C4'-P-C4' energy: -40.692
flat angles P-C4'-P energy: -25.725
tors. eta vs tors. theta energy: -41.085
Dist. restrs. and SS energy: 0.273 (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: 3
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -723.274089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.274089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.658685 (E_RNA)
where:
Base-Base interactions energy: -519.981
where: short stacking energy: -209.588
Base-Backbone interact. energy: -0.563
local terms energy: -203.114536
where:
bonds (distance) C4'-P energy: -38.412
bonds (distance) P-C4' energy: -35.286
flat angles C4'-P-C4' energy: -43.946
flat angles P-C4'-P energy: -30.336
tors. eta vs tors. theta energy: -55.135
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -701.239362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.239362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.429241 (E_RNA)
where:
Base-Base interactions energy: -490.441
where: short stacking energy: -207.263
Base-Backbone interact. energy: -0.048
local terms energy: -210.940195
where:
bonds (distance) C4'-P energy: -39.397
bonds (distance) P-C4' energy: -35.054
flat angles C4'-P-C4' energy: -45.243
flat angles P-C4'-P energy: -33.317
tors. eta vs tors. theta energy: -57.930
Dist. restrs. and SS energy: 0.190 (S_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: 246
Temperature: 1.000000
Total energy: -690.536286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.536286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.718218 (E_RNA)
where:
Base-Base interactions energy: -483.601
where: short stacking energy: -210.815
Base-Backbone interact. energy: -0.577
local terms energy: -206.540157
where:
bonds (distance) C4'-P energy: -37.801
bonds (distance) P-C4' energy: -32.506
flat angles C4'-P-C4' energy: -46.617
flat angles P-C4'-P energy: -33.281
tors. eta vs tors. theta energy: -56.335
Dist. restrs. and SS energy: 0.182 (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: 4
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -674.211862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.211862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.688089 (E_RNA)
where:
Base-Base interactions energy: -483.708
where: short stacking energy: -207.533
Base-Backbone interact. energy: 0.189
local terms energy: -191.169296
where:
bonds (distance) C4'-P energy: -27.203
bonds (distance) P-C4' energy: -38.302
flat angles C4'-P-C4' energy: -41.904
flat angles P-C4'-P energy: -32.411
tors. eta vs tors. theta energy: -51.350
Dist. restrs. and SS energy: 0.476 (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: 9
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -647.747093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.747093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.678197 (E_RNA)
where:
Base-Base interactions energy: -457.574
where: short stacking energy: -183.624
Base-Backbone interact. energy: -0.961
local terms energy: -190.143237
where:
bonds (distance) C4'-P energy: -33.596
bonds (distance) P-C4' energy: -37.075
flat angles C4'-P-C4' energy: -41.676
flat angles P-C4'-P energy: -25.861
tors. eta vs tors. theta energy: -51.936
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -660.228250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.228250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.685150 (E_RNA)
where:
Base-Base interactions energy: -467.302
where: short stacking energy: -197.054
Base-Backbone interact. energy: -0.322
local terms energy: -193.061429
where:
bonds (distance) C4'-P energy: -35.325
bonds (distance) P-C4' energy: -37.794
flat angles C4'-P-C4' energy: -39.904
flat angles P-C4'-P energy: -28.606
tors. eta vs tors. theta energy: -51.431
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -638.961097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.961097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.522194 (E_RNA)
where:
Base-Base interactions energy: -446.522
where: short stacking energy: -177.391
Base-Backbone interact. energy: -0.184
local terms energy: -192.816267
where:
bonds (distance) C4'-P energy: -35.982
bonds (distance) P-C4' energy: -36.271
flat angles C4'-P-C4' energy: -43.699
flat angles P-C4'-P energy: -21.582
tors. eta vs tors. theta energy: -55.282
Dist. restrs. and SS energy: 0.561 (S_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: 246
Temperature: 1.250000
Total energy: -617.574338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.574338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.128667 (E_RNA)
where:
Base-Base interactions energy: -451.340
where: short stacking energy: -179.409
Base-Backbone interact. energy: 1.689
local terms energy: -168.477322
where:
bonds (distance) C4'-P energy: -25.096
bonds (distance) P-C4' energy: -33.974
flat angles C4'-P-C4' energy: -35.905
flat angles P-C4'-P energy: -23.039
tors. eta vs tors. theta energy: -50.463
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -614.534720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.534720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.307099 (E_RNA)
where:
Base-Base interactions energy: -436.674
where: short stacking energy: -176.016
Base-Backbone interact. energy: -0.145
local terms energy: -178.487673
where:
bonds (distance) C4'-P energy: -28.658
bonds (distance) P-C4' energy: -34.484
flat angles C4'-P-C4' energy: -39.856
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -51.295
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -607.641794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.641794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.809911 (E_RNA)
where:
Base-Base interactions energy: -453.606
where: short stacking energy: -181.180
Base-Backbone interact. energy: -1.724
local terms energy: -152.480599
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -35.532
flat angles P-C4'-P energy: -19.294
tors. eta vs tors. theta energy: -42.562
Dist. restrs. and SS energy: 0.168 (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: 3
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -723.254061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.254061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.387697 (E_RNA)
where:
Base-Base interactions energy: -515.275
where: short stacking energy: -200.040
Base-Backbone interact. energy: -0.522
local terms energy: -207.590526
where:
bonds (distance) C4'-P energy: -43.002
bonds (distance) P-C4' energy: -39.150
flat angles C4'-P-C4' energy: -41.417
flat angles P-C4'-P energy: -30.813
tors. eta vs tors. theta energy: -53.209
Dist. restrs. and SS energy: 0.134 (S_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: 247
Temperature: 0.950000
Total energy: -714.320233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.320233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.655309 (E_RNA)
where:
Base-Base interactions energy: -505.868
where: short stacking energy: -210.359
Base-Backbone interact. energy: -0.347
local terms energy: -208.440804
where:
bonds (distance) C4'-P energy: -37.473
bonds (distance) P-C4' energy: -41.187
flat angles C4'-P-C4' energy: -40.356
flat angles P-C4'-P energy: -31.271
tors. eta vs tors. theta energy: -58.154
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -690.567670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.567670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.652415 (E_RNA)
where:
Base-Base interactions energy: -490.952
where: short stacking energy: -206.679
Base-Backbone interact. energy: -0.087
local terms energy: -199.613426
where:
bonds (distance) C4'-P energy: -38.574
bonds (distance) P-C4' energy: -39.043
flat angles C4'-P-C4' energy: -38.802
flat angles P-C4'-P energy: -25.270
tors. eta vs tors. theta energy: -57.924
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -673.594987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.594987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.026428 (E_RNA)
where:
Base-Base interactions energy: -469.013
where: short stacking energy: -202.419
Base-Backbone interact. energy: -0.171
local terms energy: -204.842285
where:
bonds (distance) C4'-P energy: -39.191
bonds (distance) P-C4' energy: -30.697
flat angles C4'-P-C4' energy: -47.246
flat angles P-C4'-P energy: -30.411
tors. eta vs tors. theta energy: -57.298
Dist. restrs. and SS energy: 0.431 (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: 4
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -675.337372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.337372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.576696 (E_RNA)
where:
Base-Base interactions energy: -473.024
where: short stacking energy: -192.894
Base-Backbone interact. energy: -0.133
local terms energy: -202.418911
where:
bonds (distance) C4'-P energy: -35.414
bonds (distance) P-C4' energy: -40.303
flat angles C4'-P-C4' energy: -37.565
flat angles P-C4'-P energy: -32.264
tors. eta vs tors. theta energy: -56.872
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -671.387607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.387607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.736177 (E_RNA)
where:
Base-Base interactions energy: -488.727
where: short stacking energy: -202.854
Base-Backbone interact. energy: 0.240
local terms energy: -183.249151
where:
bonds (distance) C4'-P energy: -24.564
bonds (distance) P-C4' energy: -36.936
flat angles C4'-P-C4' energy: -37.564
flat angles P-C4'-P energy: -30.104
tors. eta vs tors. theta energy: -54.082
Dist. restrs. and SS energy: 0.349 (S_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: 247
Temperature: 1.200000
Total energy: -636.179764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.179764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.383293 (E_RNA)
where:
Base-Base interactions energy: -457.504
where: short stacking energy: -189.834
Base-Backbone interact. energy: -0.049
local terms energy: -178.830809
where:
bonds (distance) C4'-P energy: -29.043
bonds (distance) P-C4' energy: -34.594
flat angles C4'-P-C4' energy: -36.744
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -56.693
Dist. restrs. and SS energy: 0.204 (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: 1
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -630.095777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.095777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.655662 (E_RNA)
where:
Base-Base interactions energy: -445.594
where: short stacking energy: -186.977
Base-Backbone interact. energy: -1.099
local terms energy: -183.963543
where:
bonds (distance) C4'-P energy: -29.540
bonds (distance) P-C4' energy: -32.777
flat angles C4'-P-C4' energy: -37.626
flat angles P-C4'-P energy: -32.563
tors. eta vs tors. theta energy: -51.456
Dist. restrs. and SS energy: 0.560 (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: 5
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -627.782707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.782707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.287662 (E_RNA)
where:
Base-Base interactions energy: -455.984
where: short stacking energy: -183.739
Base-Backbone interact. energy: -0.383
local terms energy: -171.920861
where:
bonds (distance) C4'-P energy: -20.745
bonds (distance) P-C4' energy: -35.795
flat angles C4'-P-C4' energy: -39.445
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -51.453
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -611.517104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.517104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.342995 (E_RNA)
where:
Base-Base interactions energy: -440.331
where: short stacking energy: -177.593
Base-Backbone interact. energy: -0.207
local terms energy: -171.805405
where:
bonds (distance) C4'-P energy: -34.913
bonds (distance) P-C4' energy: -35.277
flat angles C4'-P-C4' energy: -36.327
flat angles P-C4'-P energy: -21.488
tors. eta vs tors. theta energy: -43.800
Dist. restrs. and SS energy: 0.826 (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: 3
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -717.447560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.447560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.799416 (E_RNA)
where:
Base-Base interactions energy: -515.109
where: short stacking energy: -204.072
Base-Backbone interact. energy: -0.850
local terms energy: -201.840368
where:
bonds (distance) C4'-P energy: -40.785
bonds (distance) P-C4' energy: -32.253
flat angles C4'-P-C4' energy: -43.790
flat angles P-C4'-P energy: -32.855
tors. eta vs tors. theta energy: -52.158
Dist. restrs. and SS energy: 0.352 (S_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: 248
Temperature: 0.950000
Total energy: -720.401121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.401121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.528769 (E_RNA)
where:
Base-Base interactions energy: -510.070
where: short stacking energy: -218.819
Base-Backbone interact. energy: -1.001
local terms energy: -209.457969
where:
bonds (distance) C4'-P energy: -34.222
bonds (distance) P-C4' energy: -39.130
flat angles C4'-P-C4' energy: -39.768
flat angles P-C4'-P energy: -31.739
tors. eta vs tors. theta energy: -64.599
Dist. restrs. and SS energy: 0.128 (S_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: 248
Temperature: 1.000000
Total energy: -683.898968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.898968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.131874 (E_RNA)
where:
Base-Base interactions energy: -482.514
where: short stacking energy: -205.756
Base-Backbone interact. energy: -0.257
local terms energy: -201.360540
where:
bonds (distance) C4'-P energy: -42.908
bonds (distance) P-C4' energy: -31.892
flat angles C4'-P-C4' energy: -40.597
flat angles P-C4'-P energy: -28.217
tors. eta vs tors. theta energy: -57.747
Dist. restrs. and SS energy: 0.233 (S_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: 248
Temperature: 1.050000
Total energy: -664.534313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.534313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.744464 (E_RNA)
where:
Base-Base interactions energy: -468.703
where: short stacking energy: -190.377
Base-Backbone interact. energy: -0.999
local terms energy: -195.042991
where:
bonds (distance) C4'-P energy: -37.124
bonds (distance) P-C4' energy: -33.501
flat angles C4'-P-C4' energy: -43.606
flat angles P-C4'-P energy: -25.188
tors. eta vs tors. theta energy: -55.624
Dist. restrs. and SS energy: 0.210 (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: 7
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -693.712739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.712739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.272508 (E_RNA)
where:
Base-Base interactions energy: -491.493
where: short stacking energy: -216.966
Base-Backbone interact. energy: -0.797
local terms energy: -201.982983
where:
bonds (distance) C4'-P energy: -34.491
bonds (distance) P-C4' energy: -36.464
flat angles C4'-P-C4' energy: -38.294
flat angles P-C4'-P energy: -31.183
tors. eta vs tors. theta energy: -61.551
Dist. restrs. and SS energy: 0.560 (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: 4
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -650.909420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.909420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.449156 (E_RNA)
where:
Base-Base interactions energy: -466.268
where: short stacking energy: -193.934
Base-Backbone interact. energy: -0.232
local terms energy: -184.948332
where:
bonds (distance) C4'-P energy: -35.026
bonds (distance) P-C4' energy: -33.641
flat angles C4'-P-C4' energy: -41.058
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -55.682
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -624.810546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.810546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.129648 (E_RNA)
where:
Base-Base interactions energy: -448.786
where: short stacking energy: -188.687
Base-Backbone interact. energy: 0.260
local terms energy: -176.603535
where:
bonds (distance) C4'-P energy: -33.314
bonds (distance) P-C4' energy: -31.405
flat angles C4'-P-C4' energy: -34.029
flat angles P-C4'-P energy: -31.164
tors. eta vs tors. theta energy: -46.692
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -621.068769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.068769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.630611 (E_RNA)
where:
Base-Base interactions energy: -460.329
where: short stacking energy: -187.994
Base-Backbone interact. energy: 1.426
local terms energy: -162.727832
where:
bonds (distance) C4'-P energy: -30.524
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -38.829
flat angles P-C4'-P energy: -18.042
tors. eta vs tors. theta energy: -50.177
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -615.019391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.019391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.645542 (E_RNA)
where:
Base-Base interactions energy: -435.174
where: short stacking energy: -166.483
Base-Backbone interact. energy: -1.137
local terms energy: -179.333657
where:
bonds (distance) C4'-P energy: -32.238
bonds (distance) P-C4' energy: -42.822
flat angles C4'-P-C4' energy: -36.834
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -46.518
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -618.820992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.820992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.206007 (E_RNA)
where:
Base-Base interactions energy: -459.348
where: short stacking energy: -178.213
Base-Backbone interact. energy: -0.310
local terms energy: -159.547771
where:
bonds (distance) C4'-P energy: -26.167
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -26.098
flat angles P-C4'-P energy: -27.672
tors. eta vs tors. theta energy: -50.069
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -717.890846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.890846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.113265 (E_RNA)
where:
Base-Base interactions energy: -523.775
where: short stacking energy: -209.523
Base-Backbone interact. energy: -0.033
local terms energy: -194.304963
where:
bonds (distance) C4'-P energy: -37.500
bonds (distance) P-C4' energy: -29.424
flat angles C4'-P-C4' energy: -40.094
flat angles P-C4'-P energy: -30.476
tors. eta vs tors. theta energy: -56.811
Dist. restrs. and SS energy: 0.222 (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: 9
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -702.710683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.710683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.972905 (E_RNA)
where:
Base-Base interactions energy: -497.006
where: short stacking energy: -211.347
Base-Backbone interact. energy: -0.240
local terms energy: -205.727082
where:
bonds (distance) C4'-P energy: -32.742
bonds (distance) P-C4' energy: -41.364
flat angles C4'-P-C4' energy: -42.339
flat angles P-C4'-P energy: -31.757
tors. eta vs tors. theta energy: -57.525
Dist. restrs. and SS energy: 0.262 (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: 2
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -686.307236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.307236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.626595 (E_RNA)
where:
Base-Base interactions energy: -486.199
where: short stacking energy: -200.174
Base-Backbone interact. energy: -0.609
local terms energy: -199.818605
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -43.771
flat angles C4'-P-C4' energy: -38.715
flat angles P-C4'-P energy: -33.844
tors. eta vs tors. theta energy: -56.166
Dist. restrs. and SS energy: 0.319 (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: 7
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -695.195054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.195054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.475385 (E_RNA)
where:
Base-Base interactions energy: -497.333
where: short stacking energy: -215.919
Base-Backbone interact. energy: -0.514
local terms energy: -197.627963
where:
bonds (distance) C4'-P energy: -35.244
bonds (distance) P-C4' energy: -29.691
flat angles C4'-P-C4' energy: -46.629
flat angles P-C4'-P energy: -29.761
tors. eta vs tors. theta energy: -56.303
Dist. restrs. and SS energy: 0.280 (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: 6
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -672.416995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.416995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.599980 (E_RNA)
where:
Base-Base interactions energy: -475.051
where: short stacking energy: -188.306
Base-Backbone interact. energy: -0.267
local terms energy: -197.282169
where:
bonds (distance) C4'-P energy: -33.219
bonds (distance) P-C4' energy: -34.751
flat angles C4'-P-C4' energy: -44.798
flat angles P-C4'-P energy: -29.410
tors. eta vs tors. theta energy: -55.104
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -621.776297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.776297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.135390 (E_RNA)
where:
Base-Base interactions energy: -450.310
where: short stacking energy: -177.277
Base-Backbone interact. energy: -0.231
local terms energy: -171.594318
where:
bonds (distance) C4'-P energy: -39.736
bonds (distance) P-C4' energy: -35.429
flat angles C4'-P-C4' energy: -35.130
flat angles P-C4'-P energy: -15.974
tors. eta vs tors. theta energy: -45.326
Dist. restrs. and SS energy: 0.359 (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: 1
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -628.512424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.512424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.232373 (E_RNA)
where:
Base-Base interactions energy: -449.326
where: short stacking energy: -190.446
Base-Backbone interact. energy: 0.756
local terms energy: -180.661720
where:
bonds (distance) C4'-P energy: -33.659
bonds (distance) P-C4' energy: -37.068
flat angles C4'-P-C4' energy: -41.665
flat angles P-C4'-P energy: -21.128
tors. eta vs tors. theta energy: -47.141
Dist. restrs. and SS energy: 0.720 (S_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: -632.507181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.507181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.936560 (E_RNA)
where:
Base-Base interactions energy: -448.001
where: short stacking energy: -174.194
Base-Backbone interact. energy: -0.252
local terms energy: -184.682955
where:
bonds (distance) C4'-P energy: -34.408
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -43.613
flat angles P-C4'-P energy: -25.459
tors. eta vs tors. theta energy: -51.970
Dist. restrs. and SS energy: 0.429 (S_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: 249
Temperature: 1.300000
Total energy: -610.928845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.928845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.333331 (E_RNA)
where:
Base-Base interactions energy: -439.897
where: short stacking energy: -175.546
Base-Backbone interact. energy: 1.321
local terms energy: -172.757798
where:
bonds (distance) C4'-P energy: -31.806
bonds (distance) P-C4' energy: -35.803
flat angles C4'-P-C4' energy: -35.155
flat angles P-C4'-P energy: -26.686
tors. eta vs tors. theta energy: -43.307
Dist. restrs. and SS energy: 0.404 (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: 5
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -605.883811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.883811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.406033 (E_RNA)
where:
Base-Base interactions energy: -431.297
where: short stacking energy: -163.924
Base-Backbone interact. energy: -0.383
local terms energy: -174.726052
where:
bonds (distance) C4'-P energy: -37.530
bonds (distance) P-C4' energy: -23.047
flat angles C4'-P-C4' energy: -42.006
flat angles P-C4'-P energy: -25.600
tors. eta vs tors. theta energy: -46.543
Dist. restrs. and SS energy: 0.522 (S_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: 250
Temperature: 0.900000
Total energy: -722.299873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.299873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.430111 (E_RNA)
where:
Base-Base interactions energy: -511.177
where: short stacking energy: -215.509
Base-Backbone interact. energy: -0.161
local terms energy: -211.092007
where:
bonds (distance) C4'-P energy: -44.421
bonds (distance) P-C4' energy: -36.343
flat angles C4'-P-C4' energy: -44.815
flat angles P-C4'-P energy: -27.098
tors. eta vs tors. theta energy: -58.414
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -735.791950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.791950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.893987 (E_RNA)
where:
Base-Base interactions energy: -539.781
where: short stacking energy: -214.475
Base-Backbone interact. energy: -0.114
local terms energy: -195.998817
where:
bonds (distance) C4'-P energy: -32.690
bonds (distance) P-C4' energy: -41.494
flat angles C4'-P-C4' energy: -40.538
flat angles P-C4'-P energy: -24.905
tors. eta vs tors. theta energy: -56.372
Dist. restrs. and SS energy: 0.102 (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: 2
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -703.395105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.395105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.483511 (E_RNA)
where:
Base-Base interactions energy: -499.927
where: short stacking energy: -211.628
Base-Backbone interact. energy: -0.074
local terms energy: -203.482269
where:
bonds (distance) C4'-P energy: -36.609
bonds (distance) P-C4' energy: -32.458
flat angles C4'-P-C4' energy: -44.972
flat angles P-C4'-P energy: -29.477
tors. eta vs tors. theta energy: -59.966
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -706.187128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.187128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.367683 (E_RNA)
where:
Base-Base interactions energy: -505.660
where: short stacking energy: -214.513
Base-Backbone interact. energy: 0.386
local terms energy: -201.093691
where:
bonds (distance) C4'-P energy: -27.233
bonds (distance) P-C4' energy: -36.599
flat angles C4'-P-C4' energy: -42.224
flat angles P-C4'-P energy: -29.989
tors. eta vs tors. theta energy: -65.049
Dist. restrs. and SS energy: 0.181 (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: 250
Temperature: 1.100000
Total energy: -654.624213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.624213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.950115 (E_RNA)
where:
Base-Base interactions energy: -471.471
where: short stacking energy: -199.247
Base-Backbone interact. energy: -0.288
local terms energy: -183.191214
where:
bonds (distance) C4'-P energy: -32.437
bonds (distance) P-C4' energy: -34.220
flat angles C4'-P-C4' energy: -36.615
flat angles P-C4'-P energy: -27.026
tors. eta vs tors. theta energy: -52.893
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -667.977259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.977259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.058079 (E_RNA)
where:
Base-Base interactions energy: -479.163
where: short stacking energy: -199.957
Base-Backbone interact. energy: -0.286
local terms energy: -188.609186
where:
bonds (distance) C4'-P energy: -38.749
bonds (distance) P-C4' energy: -33.698
flat angles C4'-P-C4' energy: -40.783
flat angles P-C4'-P energy: -23.222
tors. eta vs tors. theta energy: -52.157
Dist. restrs. and SS energy: 0.081 (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: 250
Temperature: 1.200000
Total energy: -616.435624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.435624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.140275 (E_RNA)
where:
Base-Base interactions energy: -450.977
where: short stacking energy: -181.508
Base-Backbone interact. energy: -0.173
local terms energy: -165.990959
where:
bonds (distance) C4'-P energy: -27.827
bonds (distance) P-C4' energy: -32.018
flat angles C4'-P-C4' energy: -40.009
flat angles P-C4'-P energy: -11.671
tors. eta vs tors. theta energy: -54.466
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -615.295304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.295304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.757848 (E_RNA)
where:
Base-Base interactions energy: -438.748
where: short stacking energy: -176.452
Base-Backbone interact. energy: -0.604
local terms energy: -176.405641
where:
bonds (distance) C4'-P energy: -29.962
bonds (distance) P-C4' energy: -39.342
flat angles C4'-P-C4' energy: -39.331
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -44.969
Dist. restrs. and SS energy: 0.463 (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: 5
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -607.865806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.865806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.225442 (E_RNA)
where:
Base-Base interactions energy: -443.281
where: short stacking energy: -185.681
Base-Backbone interact. energy: -0.191
local terms energy: -164.752665
where:
bonds (distance) C4'-P energy: -36.013
bonds (distance) P-C4' energy: -25.782
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -24.850
tors. eta vs tors. theta energy: -47.410
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -594.227575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.227575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.987105 (E_RNA)
where:
Base-Base interactions energy: -416.532
where: short stacking energy: -171.294
Base-Backbone interact. energy: -0.647
local terms energy: -177.808130
where:
bonds (distance) C4'-P energy: -34.038
bonds (distance) P-C4' energy: -33.570
flat angles C4'-P-C4' energy: -36.255
flat angles P-C4'-P energy: -22.055
tors. eta vs tors. theta energy: -51.890
Dist. restrs. and SS energy: 0.760 (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: 9
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -722.391983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.391983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.529435 (E_RNA)
where:
Base-Base interactions energy: -509.396
where: short stacking energy: -217.545
Base-Backbone interact. energy: -0.445
local terms energy: -212.688752
where:
bonds (distance) C4'-P energy: -38.678
bonds (distance) P-C4' energy: -39.150
flat angles C4'-P-C4' energy: -43.080
flat angles P-C4'-P energy: -32.630
tors. eta vs tors. theta energy: -59.150
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -715.905527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.905527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.711461 (E_RNA)
where:
Base-Base interactions energy: -511.528
where: short stacking energy: -217.468
Base-Backbone interact. energy: 0.240
local terms energy: -205.422912
where:
bonds (distance) C4'-P energy: -34.993
bonds (distance) P-C4' energy: -39.796
flat angles C4'-P-C4' energy: -43.044
flat angles P-C4'-P energy: -31.708
tors. eta vs tors. theta energy: -55.882
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -677.829301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.829301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.184448 (E_RNA)
where:
Base-Base interactions energy: -476.136
where: short stacking energy: -201.261
Base-Backbone interact. energy: -0.116
local terms energy: -201.933065
where:
bonds (distance) C4'-P energy: -35.405
bonds (distance) P-C4' energy: -40.124
flat angles C4'-P-C4' energy: -43.266
flat angles P-C4'-P energy: -25.786
tors. eta vs tors. theta energy: -57.352
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -675.744372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.744372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.268965 (E_RNA)
where:
Base-Base interactions energy: -483.048
where: short stacking energy: -204.272
Base-Backbone interact. energy: -0.070
local terms energy: -193.150174
where:
bonds (distance) C4'-P energy: -32.653
bonds (distance) P-C4' energy: -36.690
flat angles C4'-P-C4' energy: -40.064
flat angles P-C4'-P energy: -27.121
tors. eta vs tors. theta energy: -56.622
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -669.293884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.293884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.016098 (E_RNA)
where:
Base-Base interactions energy: -475.338
where: short stacking energy: -201.356
Base-Backbone interact. energy: -0.103
local terms energy: -194.575243
where:
bonds (distance) C4'-P energy: -36.851
bonds (distance) P-C4' energy: -35.180
flat angles C4'-P-C4' energy: -37.084
flat angles P-C4'-P energy: -27.507
tors. eta vs tors. theta energy: -57.953
Dist. restrs. and SS energy: 0.722 (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: 6
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -640.976158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.976158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.585379 (E_RNA)
where:
Base-Base interactions energy: -472.112
where: short stacking energy: -190.332
Base-Backbone interact. energy: -1.022
local terms energy: -168.451564
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -32.000
flat angles C4'-P-C4' energy: -38.752
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -48.996
Dist. restrs. and SS energy: 0.609 (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: 251
Temperature: 1.200000
Total energy: -628.998828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.998828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.422863 (E_RNA)
where:
Base-Base interactions energy: -443.787
where: short stacking energy: -182.359
Base-Backbone interact. energy: -0.033
local terms energy: -185.603693
where:
bonds (distance) C4'-P energy: -33.454
bonds (distance) P-C4' energy: -30.132
flat angles C4'-P-C4' energy: -44.157
flat angles P-C4'-P energy: -25.269
tors. eta vs tors. theta energy: -52.592
Dist. restrs. and SS energy: 0.424 (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: 5
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -634.743677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.743677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.549311 (E_RNA)
where:
Base-Base interactions energy: -451.626
where: short stacking energy: -176.357
Base-Backbone interact. energy: 2.017
local terms energy: -185.940073
where:
bonds (distance) C4'-P energy: -30.860
bonds (distance) P-C4' energy: -35.319
flat angles C4'-P-C4' energy: -41.303
flat angles P-C4'-P energy: -28.427
tors. eta vs tors. theta energy: -50.032
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -611.077922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.077922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.948091 (E_RNA)
where:
Base-Base interactions energy: -434.674
where: short stacking energy: -179.472
Base-Backbone interact. energy: -0.184
local terms energy: -177.090942
where:
bonds (distance) C4'-P energy: -31.582
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -40.247
flat angles P-C4'-P energy: -26.512
tors. eta vs tors. theta energy: -49.207
Dist. restrs. and SS energy: 0.870 (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: 8
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -592.542102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.542102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.899318 (E_RNA)
where:
Base-Base interactions energy: -429.177
where: short stacking energy: -169.148
Base-Backbone interact. energy: -0.006
local terms energy: -163.716003
where:
bonds (distance) C4'-P energy: -23.523
bonds (distance) P-C4' energy: -31.005
flat angles C4'-P-C4' energy: -42.549
flat angles P-C4'-P energy: -20.973
tors. eta vs tors. theta energy: -45.666
Dist. restrs. and SS energy: 0.357 (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: 3
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -721.907767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.907767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.154092 (E_RNA)
where:
Base-Base interactions energy: -527.164
where: short stacking energy: -217.377
Base-Backbone interact. energy: -0.452
local terms energy: -194.538183
where:
bonds (distance) C4'-P energy: -31.734
bonds (distance) P-C4' energy: -37.402
flat angles C4'-P-C4' energy: -39.001
flat angles P-C4'-P energy: -30.145
tors. eta vs tors. theta energy: -56.255
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -722.614295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.614295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.787970 (E_RNA)
where:
Base-Base interactions energy: -516.031
where: short stacking energy: -220.907
Base-Backbone interact. energy: -0.936
local terms energy: -205.820735
where:
bonds (distance) C4'-P energy: -42.336
bonds (distance) P-C4' energy: -31.320
flat angles C4'-P-C4' energy: -42.722
flat angles P-C4'-P energy: -30.637
tors. eta vs tors. theta energy: -58.806
Dist. restrs. and SS energy: 0.174 (S_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: 252
Temperature: 1.000000
Total energy: -692.594666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.594666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.951845 (E_RNA)
where:
Base-Base interactions energy: -496.755
where: short stacking energy: -207.095
Base-Backbone interact. energy: 0.356
local terms energy: -196.552784
where:
bonds (distance) C4'-P energy: -41.069
bonds (distance) P-C4' energy: -34.520
flat angles C4'-P-C4' energy: -38.551
flat angles P-C4'-P energy: -29.628
tors. eta vs tors. theta energy: -52.784
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -675.084182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.084182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.141395 (E_RNA)
where:
Base-Base interactions energy: -488.851
where: short stacking energy: -200.788
Base-Backbone interact. energy: -0.191
local terms energy: -186.099333
where:
bonds (distance) C4'-P energy: -30.606
bonds (distance) P-C4' energy: -37.281
flat angles C4'-P-C4' energy: -33.609
flat angles P-C4'-P energy: -30.998
tors. eta vs tors. theta energy: -53.606
Dist. restrs. and SS energy: 0.057 (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: 6
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -664.030463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.030463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.686914 (E_RNA)
where:
Base-Base interactions energy: -477.312
where: short stacking energy: -192.489
Base-Backbone interact. energy: -1.505
local terms energy: -185.869955
where:
bonds (distance) C4'-P energy: -32.046
bonds (distance) P-C4' energy: -35.460
flat angles C4'-P-C4' energy: -40.243
flat angles P-C4'-P energy: -32.535
tors. eta vs tors. theta energy: -45.585
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -658.305782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.305782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.656566 (E_RNA)
where:
Base-Base interactions energy: -471.532
where: short stacking energy: -197.293
Base-Backbone interact. energy: -0.005
local terms energy: -187.119797
where:
bonds (distance) C4'-P energy: -33.510
bonds (distance) P-C4' energy: -36.956
flat angles C4'-P-C4' energy: -42.265
flat angles P-C4'-P energy: -16.838
tors. eta vs tors. theta energy: -57.551
Dist. restrs. and SS energy: 0.351 (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: 10
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -622.587627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.587627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.077083 (E_RNA)
where:
Base-Base interactions energy: -445.728
where: short stacking energy: -181.240
Base-Backbone interact. energy: -0.582
local terms energy: -176.766728
where:
bonds (distance) C4'-P energy: -31.346
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -38.260
flat angles P-C4'-P energy: -24.940
tors. eta vs tors. theta energy: -52.312
Dist. restrs. and SS energy: 0.489 (S_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: 252
Temperature: 1.250000
Total energy: -636.534148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.534148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.873609 (E_RNA)
where:
Base-Base interactions energy: -459.786
where: short stacking energy: -184.643
Base-Backbone interact. energy: -0.117
local terms energy: -176.970426
where:
bonds (distance) C4'-P energy: -27.550
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -43.157
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -54.543
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -601.111027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.111027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.224923 (E_RNA)
where:
Base-Base interactions energy: -429.038
where: short stacking energy: -169.405
Base-Backbone interact. energy: 0.442
local terms energy: -172.628713
where:
bonds (distance) C4'-P energy: -30.827
bonds (distance) P-C4' energy: -29.951
flat angles C4'-P-C4' energy: -31.920
flat angles P-C4'-P energy: -26.628
tors. eta vs tors. theta energy: -53.303
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -578.864567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.864567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.608370 (E_RNA)
where:
Base-Base interactions energy: -427.643
where: short stacking energy: -168.580
Base-Backbone interact. energy: -0.459
local terms energy: -151.506534
where:
bonds (distance) C4'-P energy: -32.178
bonds (distance) P-C4' energy: -36.482
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -5.593
tors. eta vs tors. theta energy: -46.558
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -729.730036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.730036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.863791 (E_RNA)
where:
Base-Base interactions energy: -521.763
where: short stacking energy: -217.498
Base-Backbone interact. energy: -0.350
local terms energy: -207.750592
where:
bonds (distance) C4'-P energy: -38.713
bonds (distance) P-C4' energy: -42.217
flat angles C4'-P-C4' energy: -44.585
flat angles P-C4'-P energy: -26.271
tors. eta vs tors. theta energy: -55.964
Dist. restrs. and SS energy: 0.134 (S_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: 253
Temperature: 0.950000
Total energy: -705.632326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.632326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.769409 (E_RNA)
where:
Base-Base interactions energy: -503.210
where: short stacking energy: -209.937
Base-Backbone interact. energy: -0.508
local terms energy: -202.051555
where:
bonds (distance) C4'-P energy: -28.960
bonds (distance) P-C4' energy: -42.378
flat angles C4'-P-C4' energy: -40.018
flat angles P-C4'-P energy: -34.080
tors. eta vs tors. theta energy: -56.615
Dist. restrs. and SS energy: 0.137 (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: 4
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -695.475519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.475519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.862498 (E_RNA)
where:
Base-Base interactions energy: -495.694
where: short stacking energy: -215.242
Base-Backbone interact. energy: -0.318
local terms energy: -199.850706
where:
bonds (distance) C4'-P energy: -37.079
bonds (distance) P-C4' energy: -30.918
flat angles C4'-P-C4' energy: -44.506
flat angles P-C4'-P energy: -30.516
tors. eta vs tors. theta energy: -56.832
Dist. restrs. and SS energy: 0.387 (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: 6
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -668.747738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.747738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.173004 (E_RNA)
where:
Base-Base interactions energy: -482.474
where: short stacking energy: -199.228
Base-Backbone interact. energy: -0.106
local terms energy: -186.593307
where:
bonds (distance) C4'-P energy: -25.872
bonds (distance) P-C4' energy: -35.201
flat angles C4'-P-C4' energy: -44.218
flat angles P-C4'-P energy: -28.916
tors. eta vs tors. theta energy: -52.386
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -653.412118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.412118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.629062 (E_RNA)
where:
Base-Base interactions energy: -463.367
where: short stacking energy: -190.022
Base-Backbone interact. energy: -0.099
local terms energy: -190.162737
where:
bonds (distance) C4'-P energy: -30.265
bonds (distance) P-C4' energy: -33.892
flat angles C4'-P-C4' energy: -38.039
flat angles P-C4'-P energy: -30.528
tors. eta vs tors. theta energy: -57.439
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -657.862145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.862145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.476013 (E_RNA)
where:
Base-Base interactions energy: -469.177
where: short stacking energy: -199.677
Base-Backbone interact. energy: -0.610
local terms energy: -188.689727
where:
bonds (distance) C4'-P energy: -31.793
bonds (distance) P-C4' energy: -33.453
flat angles C4'-P-C4' energy: -40.453
flat angles P-C4'-P energy: -28.792
tors. eta vs tors. theta energy: -54.200
Dist. restrs. and SS energy: 0.614 (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: 7
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -644.135033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.135033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.372745 (E_RNA)
where:
Base-Base interactions energy: -468.320
where: short stacking energy: -203.995
Base-Backbone interact. energy: -0.740
local terms energy: -175.312329
where:
bonds (distance) C4'-P energy: -32.410
bonds (distance) P-C4' energy: -30.878
flat angles C4'-P-C4' energy: -38.406
flat angles P-C4'-P energy: -18.420
tors. eta vs tors. theta energy: -55.198
Dist. restrs. and SS energy: 0.238 (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: 5
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -640.683403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.683403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.277478 (E_RNA)
where:
Base-Base interactions energy: -461.560
where: short stacking energy: -189.175
Base-Backbone interact. energy: 0.869
local terms energy: -180.586231
where:
bonds (distance) C4'-P energy: -35.974
bonds (distance) P-C4' energy: -32.363
flat angles C4'-P-C4' energy: -36.645
flat angles P-C4'-P energy: -24.264
tors. eta vs tors. theta energy: -51.340
Dist. restrs. and SS energy: 0.594 (S_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: 253
Temperature: 1.300000
Total energy: -609.564098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.564098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.949784 (E_RNA)
where:
Base-Base interactions energy: -457.910
where: short stacking energy: -194.273
Base-Backbone interact. energy: -0.690
local terms energy: -151.350179
where:
bonds (distance) C4'-P energy: -11.087
bonds (distance) P-C4' energy: -37.217
flat angles C4'-P-C4' energy: -27.550
flat angles P-C4'-P energy: -23.250
tors. eta vs tors. theta energy: -52.245
Dist. restrs. and SS energy: 0.386 (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: 8
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -610.556098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.556098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.761745 (E_RNA)
where:
Base-Base interactions energy: -441.938
where: short stacking energy: -178.073
Base-Backbone interact. energy: 0.039
local terms energy: -169.862570
where:
bonds (distance) C4'-P energy: -25.671
bonds (distance) P-C4' energy: -35.384
flat angles C4'-P-C4' energy: -35.654
flat angles P-C4'-P energy: -25.499
tors. eta vs tors. theta energy: -47.654
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -721.547397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.547397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.831492 (E_RNA)
where:
Base-Base interactions energy: -521.822
where: short stacking energy: -207.055
Base-Backbone interact. energy: -1.173
local terms energy: -198.837052
where:
bonds (distance) C4'-P energy: -34.805
bonds (distance) P-C4' energy: -35.099
flat angles C4'-P-C4' energy: -45.054
flat angles P-C4'-P energy: -29.681
tors. eta vs tors. theta energy: -54.198
Dist. restrs. and SS energy: 0.284 (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: 9
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -699.745050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.745050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.857628 (E_RNA)
where:
Base-Base interactions energy: -498.755
where: short stacking energy: -211.434
Base-Backbone interact. energy: -0.422
local terms energy: -200.681058
where:
bonds (distance) C4'-P energy: -36.235
bonds (distance) P-C4' energy: -38.792
flat angles C4'-P-C4' energy: -43.159
flat angles P-C4'-P energy: -25.784
tors. eta vs tors. theta energy: -56.710
Dist. restrs. and SS energy: 0.113 (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: 6
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -681.154726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.154726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.842637 (E_RNA)
where:
Base-Base interactions energy: -480.041
where: short stacking energy: -189.681
Base-Backbone interact. energy: -0.363
local terms energy: -201.437951
where:
bonds (distance) C4'-P energy: -41.321
bonds (distance) P-C4' energy: -37.437
flat angles C4'-P-C4' energy: -44.022
flat angles P-C4'-P energy: -29.264
tors. eta vs tors. theta energy: -49.395
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -664.306864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.306864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.594234 (E_RNA)
where:
Base-Base interactions energy: -473.533
where: short stacking energy: -196.637
Base-Backbone interact. energy: -0.667
local terms energy: -190.394762
where:
bonds (distance) C4'-P energy: -32.313
bonds (distance) P-C4' energy: -35.744
flat angles C4'-P-C4' energy: -42.342
flat angles P-C4'-P energy: -28.401
tors. eta vs tors. theta energy: -51.595
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -672.826916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.826916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.126123 (E_RNA)
where:
Base-Base interactions energy: -480.840
where: short stacking energy: -202.097
Base-Backbone interact. energy: -0.441
local terms energy: -191.844922
where:
bonds (distance) C4'-P energy: -39.898
bonds (distance) P-C4' energy: -29.670
flat angles C4'-P-C4' energy: -39.743
flat angles P-C4'-P energy: -27.815
tors. eta vs tors. theta energy: -54.719
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -649.725216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.725216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.148621 (E_RNA)
where:
Base-Base interactions energy: -467.329
where: short stacking energy: -195.913
Base-Backbone interact. energy: -0.439
local terms energy: -182.381254
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -36.950
flat angles C4'-P-C4' energy: -39.204
flat angles P-C4'-P energy: -26.645
tors. eta vs tors. theta energy: -52.760
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -641.389943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.389943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.671631 (E_RNA)
where:
Base-Base interactions energy: -455.273
where: short stacking energy: -188.945
Base-Backbone interact. energy: -0.134
local terms energy: -186.264248
where:
bonds (distance) C4'-P energy: -29.854
bonds (distance) P-C4' energy: -30.718
flat angles C4'-P-C4' energy: -40.489
flat angles P-C4'-P energy: -29.932
tors. eta vs tors. theta energy: -55.271
Dist. restrs. and SS energy: 0.282 (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: 7
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -632.570026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.570026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.989338 (E_RNA)
where:
Base-Base interactions energy: -459.095
where: short stacking energy: -188.221
Base-Backbone interact. energy: -0.069
local terms energy: -173.825290
where:
bonds (distance) C4'-P energy: -31.254
bonds (distance) P-C4' energy: -34.173
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -21.915
tors. eta vs tors. theta energy: -53.526
Dist. restrs. and SS energy: 0.419 (S_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: 254
Temperature: 1.300000
Total energy: -623.029196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.029196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.397249 (E_RNA)
where:
Base-Base interactions energy: -435.171
where: short stacking energy: -175.605
Base-Backbone interact. energy: -0.332
local terms energy: -187.894117
where:
bonds (distance) C4'-P energy: -33.055
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -40.417
flat angles P-C4'-P energy: -31.135
tors. eta vs tors. theta energy: -50.158
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -612.300962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.300962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.794542 (E_RNA)
where:
Base-Base interactions energy: -445.579
where: short stacking energy: -185.806
Base-Backbone interact. energy: -0.205
local terms energy: -168.010586
where:
bonds (distance) C4'-P energy: -29.411
bonds (distance) P-C4' energy: -19.608
flat angles C4'-P-C4' energy: -41.167
flat angles P-C4'-P energy: -26.757
tors. eta vs tors. theta energy: -51.068
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -720.351759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.351759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.617529 (E_RNA)
where:
Base-Base interactions energy: -517.016
where: short stacking energy: -213.172
Base-Backbone interact. energy: -1.270
local terms energy: -202.330983
where:
bonds (distance) C4'-P energy: -34.756
bonds (distance) P-C4' energy: -43.786
flat angles C4'-P-C4' energy: -41.583
flat angles P-C4'-P energy: -28.913
tors. eta vs tors. theta energy: -53.293
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -704.912274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.912274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.162573 (E_RNA)
where:
Base-Base interactions energy: -498.890
where: short stacking energy: -209.193
Base-Backbone interact. energy: 3.617
local terms energy: -209.889644
where:
bonds (distance) C4'-P energy: -36.012
bonds (distance) P-C4' energy: -44.683
flat angles C4'-P-C4' energy: -43.356
flat angles P-C4'-P energy: -29.989
tors. eta vs tors. theta energy: -55.850
Dist. restrs. and SS energy: 0.250 (S_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: -697.598647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.598647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.961817 (E_RNA)
where:
Base-Base interactions energy: -501.002
where: short stacking energy: -208.510
Base-Backbone interact. energy: -1.301
local terms energy: -195.658609
where:
bonds (distance) C4'-P energy: -28.836
bonds (distance) P-C4' energy: -33.383
flat angles C4'-P-C4' energy: -43.589
flat angles P-C4'-P energy: -31.221
tors. eta vs tors. theta energy: -58.630
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -671.732385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.732385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.140868 (E_RNA)
where:
Base-Base interactions energy: -475.936
where: short stacking energy: -195.497
Base-Backbone interact. energy: 0.398
local terms energy: -196.603023
where:
bonds (distance) C4'-P energy: -37.033
bonds (distance) P-C4' energy: -35.472
flat angles C4'-P-C4' energy: -48.162
flat angles P-C4'-P energy: -22.289
tors. eta vs tors. theta energy: -53.647
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -665.830132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.830132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.077624 (E_RNA)
where:
Base-Base interactions energy: -481.123
where: short stacking energy: -200.270
Base-Backbone interact. energy: -0.255
local terms energy: -184.699834
where:
bonds (distance) C4'-P energy: -28.927
bonds (distance) P-C4' energy: -31.334
flat angles C4'-P-C4' energy: -42.329
flat angles P-C4'-P energy: -28.470
tors. eta vs tors. theta energy: -53.640
Dist. restrs. and SS energy: 0.247 (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: 5
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -644.864230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.864230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.604297 (E_RNA)
where:
Base-Base interactions energy: -453.964
where: short stacking energy: -189.751
Base-Backbone interact. energy: -1.072
local terms energy: -190.568279
where:
bonds (distance) C4'-P energy: -36.909
bonds (distance) P-C4' energy: -34.830
flat angles C4'-P-C4' energy: -40.105
flat angles P-C4'-P energy: -28.867
tors. eta vs tors. theta energy: -49.857
Dist. restrs. and SS energy: 0.740 (S_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: 255
Temperature: 1.200000
Total energy: -659.832196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.832196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.048738 (E_RNA)
where:
Base-Base interactions energy: -457.848
where: short stacking energy: -189.723
Base-Backbone interact. energy: 1.401
local terms energy: -203.601946
where:
bonds (distance) C4'-P energy: -35.045
bonds (distance) P-C4' energy: -44.905
flat angles C4'-P-C4' energy: -41.775
flat angles P-C4'-P energy: -28.386
tors. eta vs tors. theta energy: -53.490
Dist. restrs. and SS energy: 0.217 (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: 8
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -628.320537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.320537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.561850 (E_RNA)
where:
Base-Base interactions energy: -453.756
where: short stacking energy: -187.640
Base-Backbone interact. energy: -0.326
local terms energy: -176.479589
where:
bonds (distance) C4'-P energy: -25.273
bonds (distance) P-C4' energy: -36.512
flat angles C4'-P-C4' energy: -39.982
flat angles P-C4'-P energy: -25.194
tors. eta vs tors. theta energy: -49.518
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -629.533809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.533809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.154653 (E_RNA)
where:
Base-Base interactions energy: -464.008
where: short stacking energy: -208.264
Base-Backbone interact. energy: -0.502
local terms energy: -166.644539
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -22.447
flat angles C4'-P-C4' energy: -35.364
flat angles P-C4'-P energy: -23.773
tors. eta vs tors. theta energy: -55.911
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -602.618004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.618004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.318125 (E_RNA)
where:
Base-Base interactions energy: -430.017
where: short stacking energy: -178.991
Base-Backbone interact. energy: -0.723
local terms energy: -172.578276
where:
bonds (distance) C4'-P energy: -41.301
bonds (distance) P-C4' energy: -32.106
flat angles C4'-P-C4' energy: -30.393
flat angles P-C4'-P energy: -23.975
tors. eta vs tors. theta energy: -44.803
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -719.730900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.730900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.041115 (E_RNA)
where:
Base-Base interactions energy: -528.981
where: short stacking energy: -210.467
Base-Backbone interact. energy: 1.058
local terms energy: -192.117943
where:
bonds (distance) C4'-P energy: -42.465
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -43.591
flat angles P-C4'-P energy: -22.168
tors. eta vs tors. theta energy: -55.165
Dist. restrs. and SS energy: 0.310 (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: 6
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -709.401875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.401875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.864598 (E_RNA)
where:
Base-Base interactions energy: -497.456
where: short stacking energy: -205.324
Base-Backbone interact. energy: -0.589
local terms energy: -211.819478
where:
bonds (distance) C4'-P energy: -34.962
bonds (distance) P-C4' energy: -39.774
flat angles C4'-P-C4' energy: -47.554
flat angles P-C4'-P energy: -31.377
tors. eta vs tors. theta energy: -58.152
Dist. restrs. and SS energy: 0.463 (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: 9
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -686.832938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.832938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.310934 (E_RNA)
where:
Base-Base interactions energy: -489.884
where: short stacking energy: -200.577
Base-Backbone interact. energy: -0.189
local terms energy: -197.237704
where:
bonds (distance) C4'-P energy: -29.872
bonds (distance) P-C4' energy: -33.389
flat angles C4'-P-C4' energy: -42.360
flat angles P-C4'-P energy: -31.134
tors. eta vs tors. theta energy: -60.482
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -673.777671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.777671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.953950 (E_RNA)
where:
Base-Base interactions energy: -475.070
where: short stacking energy: -196.986
Base-Backbone interact. energy: -0.069
local terms energy: -198.815645
where:
bonds (distance) C4'-P energy: -30.613
bonds (distance) P-C4' energy: -38.271
flat angles C4'-P-C4' energy: -43.790
flat angles P-C4'-P energy: -28.723
tors. eta vs tors. theta energy: -57.420
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -656.273664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.273664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.509447 (E_RNA)
where:
Base-Base interactions energy: -467.252
where: short stacking energy: -192.487
Base-Backbone interact. energy: -0.803
local terms energy: -188.454589
where:
bonds (distance) C4'-P energy: -36.468
bonds (distance) P-C4' energy: -33.449
flat angles C4'-P-C4' energy: -43.092
flat angles P-C4'-P energy: -20.993
tors. eta vs tors. theta energy: -54.453
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -654.416759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.416759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.824109 (E_RNA)
where:
Base-Base interactions energy: -476.767
where: short stacking energy: -188.680
Base-Backbone interact. energy: 0.393
local terms energy: -178.450203
where:
bonds (distance) C4'-P energy: -25.358
bonds (distance) P-C4' energy: -37.560
flat angles C4'-P-C4' energy: -38.326
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -51.640
Dist. restrs. and SS energy: 0.407 (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: 8
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -648.787450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.787450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.504913 (E_RNA)
where:
Base-Base interactions energy: -468.759
where: short stacking energy: -194.382
Base-Backbone interact. energy: -0.221
local terms energy: -180.524209
where:
bonds (distance) C4'-P energy: -30.143
bonds (distance) P-C4' energy: -36.424
flat angles C4'-P-C4' energy: -35.464
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -55.945
Dist. restrs. and SS energy: 0.717 (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: 2
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -635.804402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.804402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.432047 (E_RNA)
where:
Base-Base interactions energy: -454.833
where: short stacking energy: -190.533
Base-Backbone interact. energy: 3.060
local terms energy: -184.658922
where:
bonds (distance) C4'-P energy: -24.715
bonds (distance) P-C4' energy: -32.470
flat angles C4'-P-C4' energy: -46.028
flat angles P-C4'-P energy: -29.070
tors. eta vs tors. theta energy: -52.375
Dist. restrs. and SS energy: 0.628 (S_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: 256
Temperature: 1.300000
Total energy: -593.516264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.516264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.118848 (E_RNA)
where:
Base-Base interactions energy: -425.315
where: short stacking energy: -169.621
Base-Backbone interact. energy: -0.087
local terms energy: -168.716596
where:
bonds (distance) C4'-P energy: -32.851
bonds (distance) P-C4' energy: -33.965
flat angles C4'-P-C4' energy: -37.302
flat angles P-C4'-P energy: -22.583
tors. eta vs tors. theta energy: -42.016
Dist. restrs. and SS energy: 0.603 (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: 7
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -602.552317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.552317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.610650 (E_RNA)
where:
Base-Base interactions energy: -426.698
where: short stacking energy: -170.181
Base-Backbone interact. energy: -0.311
local terms energy: -176.600968
where:
bonds (distance) C4'-P energy: -31.627
bonds (distance) P-C4' energy: -39.725
flat angles C4'-P-C4' energy: -37.189
flat angles P-C4'-P energy: -25.412
tors. eta vs tors. theta energy: -42.648
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -709.726280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.726280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.848927 (E_RNA)
where:
Base-Base interactions energy: -513.753
where: short stacking energy: -205.071
Base-Backbone interact. energy: -0.456
local terms energy: -195.639457
where:
bonds (distance) C4'-P energy: -33.542
bonds (distance) P-C4' energy: -37.360
flat angles C4'-P-C4' energy: -36.294
flat angles P-C4'-P energy: -35.638
tors. eta vs tors. theta energy: -52.806
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -710.619185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.619185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.126864 (E_RNA)
where:
Base-Base interactions energy: -511.097
where: short stacking energy: -207.961
Base-Backbone interact. energy: 0.882
local terms energy: -200.912273
where:
bonds (distance) C4'-P energy: -40.292
bonds (distance) P-C4' energy: -31.754
flat angles C4'-P-C4' energy: -42.239
flat angles P-C4'-P energy: -27.371
tors. eta vs tors. theta energy: -59.256
Dist. restrs. and SS energy: 0.508 (S_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: 257
Temperature: 1.000000
Total energy: -680.723913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.723913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.811980 (E_RNA)
where:
Base-Base interactions energy: -482.228
where: short stacking energy: -205.855
Base-Backbone interact. energy: -0.692
local terms energy: -197.891857
where:
bonds (distance) C4'-P energy: -35.336
bonds (distance) P-C4' energy: -38.195
flat angles C4'-P-C4' energy: -38.931
flat angles P-C4'-P energy: -28.325
tors. eta vs tors. theta energy: -57.105
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -668.550881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.550881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.104288 (E_RNA)
where:
Base-Base interactions energy: -483.894
where: short stacking energy: -206.368
Base-Backbone interact. energy: 3.062
local terms energy: -188.272241
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -36.788
flat angles C4'-P-C4' energy: -42.337
flat angles P-C4'-P energy: -28.093
tors. eta vs tors. theta energy: -53.236
Dist. restrs. and SS energy: 0.553 (S_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: 257
Temperature: 1.100000
Total energy: -658.199236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.199236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.258986 (E_RNA)
where:
Base-Base interactions energy: -470.005
where: short stacking energy: -193.553
Base-Backbone interact. energy: 0.354
local terms energy: -189.608266
where:
bonds (distance) C4'-P energy: -28.229
bonds (distance) P-C4' energy: -39.173
flat angles C4'-P-C4' energy: -38.791
flat angles P-C4'-P energy: -27.903
tors. eta vs tors. theta energy: -55.512
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -662.822273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.822273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.243856 (E_RNA)
where:
Base-Base interactions energy: -483.138
where: short stacking energy: -203.888
Base-Backbone interact. energy: -0.231
local terms energy: -179.875245
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -24.704
flat angles C4'-P-C4' energy: -41.234
flat angles P-C4'-P energy: -27.299
tors. eta vs tors. theta energy: -57.443
Dist. restrs. and SS energy: 0.422 (S_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: 257
Temperature: 1.200000
Total energy: -658.485446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.485446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.054075 (E_RNA)
where:
Base-Base interactions energy: -476.030
where: short stacking energy: -188.773
Base-Backbone interact. energy: -0.827
local terms energy: -182.196788
where:
bonds (distance) C4'-P energy: -31.850
bonds (distance) P-C4' energy: -26.060
flat angles C4'-P-C4' energy: -40.603
flat angles P-C4'-P energy: -31.433
tors. eta vs tors. theta energy: -52.251
Dist. restrs. and SS energy: 0.569 (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: 1
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -626.489246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.489246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.893009 (E_RNA)
where:
Base-Base interactions energy: -455.468
where: short stacking energy: -192.317
Base-Backbone interact. energy: -0.020
local terms energy: -171.404716
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -35.054
flat angles C4'-P-C4' energy: -37.175
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -49.833
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -606.362907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.362907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.614166 (E_RNA)
where:
Base-Base interactions energy: -444.024
where: short stacking energy: -179.852
Base-Backbone interact. energy: -0.223
local terms energy: -162.367671
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -29.920
flat angles C4'-P-C4' energy: -38.860
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -46.321
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -620.566758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.566758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.817200 (E_RNA)
where:
Base-Base interactions energy: -452.971
where: short stacking energy: -174.879
Base-Backbone interact. energy: 0.207
local terms energy: -168.053300
where:
bonds (distance) C4'-P energy: -24.230
bonds (distance) P-C4' energy: -39.060
flat angles C4'-P-C4' energy: -35.827
flat angles P-C4'-P energy: -16.216
tors. eta vs tors. theta energy: -52.720
Dist. restrs. and SS energy: 0.250 (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: 3
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -725.736922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.736922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.336609 (E_RNA)
where:
Base-Base interactions energy: -516.996
where: short stacking energy: -216.161
Base-Backbone interact. energy: -0.596
local terms energy: -208.744902
where:
bonds (distance) C4'-P energy: -36.792
bonds (distance) P-C4' energy: -38.198
flat angles C4'-P-C4' energy: -42.641
flat angles P-C4'-P energy: -34.026
tors. eta vs tors. theta energy: -57.088
Dist. restrs. and SS energy: 0.600 (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: 6
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -721.162757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.162757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.857777 (E_RNA)
where:
Base-Base interactions energy: -520.475
where: short stacking energy: -214.276
Base-Backbone interact. energy: -0.310
local terms energy: -201.073410
where:
bonds (distance) C4'-P energy: -34.615
bonds (distance) P-C4' energy: -38.188
flat angles C4'-P-C4' energy: -44.276
flat angles P-C4'-P energy: -27.273
tors. eta vs tors. theta energy: -56.721
Dist. restrs. and SS energy: 0.695 (S_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: 258
Temperature: 1.000000
Total energy: -674.703858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.703858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.133741 (E_RNA)
where:
Base-Base interactions energy: -477.004
where: short stacking energy: -201.069
Base-Backbone interact. energy: -2.559
local terms energy: -195.570442
where:
bonds (distance) C4'-P energy: -33.884
bonds (distance) P-C4' energy: -29.722
flat angles C4'-P-C4' energy: -38.490
flat angles P-C4'-P energy: -32.157
tors. eta vs tors. theta energy: -61.318
Dist. restrs. and SS energy: 0.430 (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: 9
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -676.111202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.111202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.519859 (E_RNA)
where:
Base-Base interactions energy: -480.415
where: short stacking energy: -202.139
Base-Backbone interact. energy: -0.013
local terms energy: -196.092243
where:
bonds (distance) C4'-P energy: -34.636
bonds (distance) P-C4' energy: -37.204
flat angles C4'-P-C4' energy: -38.033
flat angles P-C4'-P energy: -28.944
tors. eta vs tors. theta energy: -57.276
Dist. restrs. and SS energy: 0.409 (S_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: 258
Temperature: 1.100000
Total energy: -662.264235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.264235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.572671 (E_RNA)
where:
Base-Base interactions energy: -475.117
where: short stacking energy: -192.342
Base-Backbone interact. energy: 1.569
local terms energy: -189.025505
where:
bonds (distance) C4'-P energy: -30.757
bonds (distance) P-C4' energy: -38.798
flat angles C4'-P-C4' energy: -37.488
flat angles P-C4'-P energy: -29.195
tors. eta vs tors. theta energy: -52.788
Dist. restrs. and SS energy: 0.308 (S_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: 258
Temperature: 1.150000
Total energy: -645.567835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.567835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.146408 (E_RNA)
where:
Base-Base interactions energy: -461.436
where: short stacking energy: -193.692
Base-Backbone interact. energy: -1.329
local terms energy: -183.380959
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -37.070
flat angles C4'-P-C4' energy: -38.572
flat angles P-C4'-P energy: -27.717
tors. eta vs tors. theta energy: -52.369
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -628.952788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.952788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.196421 (E_RNA)
where:
Base-Base interactions energy: -448.374
where: short stacking energy: -184.512
Base-Backbone interact. energy: -1.766
local terms energy: -179.056544
where:
bonds (distance) C4'-P energy: -29.897
bonds (distance) P-C4' energy: -38.543
flat angles C4'-P-C4' energy: -39.377
flat angles P-C4'-P energy: -25.274
tors. eta vs tors. theta energy: -45.966
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -633.388230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.388230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.974614 (E_RNA)
where:
Base-Base interactions energy: -445.436
where: short stacking energy: -169.530
Base-Backbone interact. energy: -0.289
local terms energy: -188.250163
where:
bonds (distance) C4'-P energy: -36.253
bonds (distance) P-C4' energy: -41.354
flat angles C4'-P-C4' energy: -34.085
flat angles P-C4'-P energy: -29.486
tors. eta vs tors. theta energy: -47.072
Dist. restrs. and SS energy: 0.586 (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: 2
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -614.227912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.227912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.534619 (E_RNA)
where:
Base-Base interactions energy: -455.136
where: short stacking energy: -190.665
Base-Backbone interact. energy: -0.079
local terms energy: -159.319973
where:
bonds (distance) C4'-P energy: -26.254
bonds (distance) P-C4' energy: -22.587
flat angles C4'-P-C4' energy: -36.126
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -51.700
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -612.186650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.186650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.142439 (E_RNA)
where:
Base-Base interactions energy: -439.373
where: short stacking energy: -183.048
Base-Backbone interact. energy: -0.585
local terms energy: -173.185056
where:
bonds (distance) C4'-P energy: -22.458
bonds (distance) P-C4' energy: -33.078
flat angles C4'-P-C4' energy: -38.272
flat angles P-C4'-P energy: -25.106
tors. eta vs tors. theta energy: -54.271
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -729.633131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.633131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.537148 (E_RNA)
where:
Base-Base interactions energy: -518.086
where: short stacking energy: -218.457
Base-Backbone interact. energy: 1.063
local terms energy: -213.513550
where:
bonds (distance) C4'-P energy: -36.772
bonds (distance) P-C4' energy: -41.219
flat angles C4'-P-C4' energy: -43.970
flat angles P-C4'-P energy: -33.381
tors. eta vs tors. theta energy: -58.172
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -702.202605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.202605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.329177 (E_RNA)
where:
Base-Base interactions energy: -497.209
where: short stacking energy: -202.133
Base-Backbone interact. energy: -0.069
local terms energy: -205.050508
where:
bonds (distance) C4'-P energy: -39.576
bonds (distance) P-C4' energy: -39.903
flat angles C4'-P-C4' energy: -46.101
flat angles P-C4'-P energy: -26.944
tors. eta vs tors. theta energy: -52.526
Dist. restrs. and SS energy: 0.127 (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: 4
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -684.920767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.920767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.245022 (E_RNA)
where:
Base-Base interactions energy: -491.940
where: short stacking energy: -198.764
Base-Backbone interact. energy: -1.068
local terms energy: -192.236274
where:
bonds (distance) C4'-P energy: -40.413
bonds (distance) P-C4' energy: -35.529
flat angles C4'-P-C4' energy: -40.769
flat angles P-C4'-P energy: -21.071
tors. eta vs tors. theta energy: -54.454
Dist. restrs. and SS energy: 0.324 (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: 259
Temperature: 1.050000
Total energy: -685.938443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.938443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.186620 (E_RNA)
where:
Base-Base interactions energy: -493.731
where: short stacking energy: -204.686
Base-Backbone interact. energy: -1.229
local terms energy: -191.226368
where:
bonds (distance) C4'-P energy: -30.806
bonds (distance) P-C4' energy: -34.427
flat angles C4'-P-C4' energy: -38.243
flat angles P-C4'-P energy: -26.343
tors. eta vs tors. theta energy: -61.408
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -668.750875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.750875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.132524 (E_RNA)
where:
Base-Base interactions energy: -482.449
where: short stacking energy: -198.447
Base-Backbone interact. energy: -0.729
local terms energy: -185.954326
where:
bonds (distance) C4'-P energy: -32.625
bonds (distance) P-C4' energy: -40.288
flat angles C4'-P-C4' energy: -35.357
flat angles P-C4'-P energy: -26.698
tors. eta vs tors. theta energy: -50.986
Dist. restrs. and SS energy: 0.382 (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: 259
Temperature: 1.150000
Total energy: -679.018773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.018773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.601957 (E_RNA)
where:
Base-Base interactions energy: -483.563
where: short stacking energy: -198.824
Base-Backbone interact. energy: -0.882
local terms energy: -195.157520
where:
bonds (distance) C4'-P energy: -33.267
bonds (distance) P-C4' energy: -32.099
flat angles C4'-P-C4' energy: -41.843
flat angles P-C4'-P energy: -30.839
tors. eta vs tors. theta energy: -57.109
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -627.944289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.944289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.151975 (E_RNA)
where:
Base-Base interactions energy: -448.474
where: short stacking energy: -178.751
Base-Backbone interact. energy: -0.402
local terms energy: -179.276665
where:
bonds (distance) C4'-P energy: -32.255
bonds (distance) P-C4' energy: -37.512
flat angles C4'-P-C4' energy: -32.408
flat angles P-C4'-P energy: -28.282
tors. eta vs tors. theta energy: -48.820
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -635.312811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.312811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.135035 (E_RNA)
where:
Base-Base interactions energy: -463.271
where: short stacking energy: -190.694
Base-Backbone interact. energy: -0.256
local terms energy: -172.607874
where:
bonds (distance) C4'-P energy: -31.336
bonds (distance) P-C4' energy: -27.704
flat angles C4'-P-C4' energy: -42.164
flat angles P-C4'-P energy: -16.519
tors. eta vs tors. theta energy: -54.885
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: 9, replica: 1
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -616.077288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.077288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.102464 (E_RNA)
where:
Base-Base interactions energy: -435.063
where: short stacking energy: -178.930
Base-Backbone interact. energy: -0.021
local terms energy: -182.018283
where:
bonds (distance) C4'-P energy: -39.094
bonds (distance) P-C4' energy: -33.797
flat angles C4'-P-C4' energy: -39.441
flat angles P-C4'-P energy: -21.016
tors. eta vs tors. theta energy: -48.670
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -604.521818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.521818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.768540 (E_RNA)
where:
Base-Base interactions energy: -447.043
where: short stacking energy: -174.708
Base-Backbone interact. energy: -0.339
local terms energy: -157.386673
where:
bonds (distance) C4'-P energy: -34.329
bonds (distance) P-C4' energy: -31.501
flat angles C4'-P-C4' energy: -23.306
flat angles P-C4'-P energy: -16.655
tors. eta vs tors. theta energy: -51.596
Dist. restrs. and SS energy: 0.247 (S_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: 260
Temperature: 0.900000
Total energy: -711.830011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.830011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.995989 (E_RNA)
where:
Base-Base interactions energy: -502.999
where: short stacking energy: -209.670
Base-Backbone interact. energy: -0.833
local terms energy: -208.163785
where:
bonds (distance) C4'-P energy: -38.343
bonds (distance) P-C4' energy: -41.010
flat angles C4'-P-C4' energy: -41.865
flat angles P-C4'-P energy: -32.372
tors. eta vs tors. theta energy: -54.574
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -729.319666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.319666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.418107 (E_RNA)
where:
Base-Base interactions energy: -528.033
where: short stacking energy: -217.749
Base-Backbone interact. energy: 0.757
local terms energy: -202.142791
where:
bonds (distance) C4'-P energy: -35.699
bonds (distance) P-C4' energy: -35.463
flat angles C4'-P-C4' energy: -42.536
flat angles P-C4'-P energy: -31.368
tors. eta vs tors. theta energy: -57.076
Dist. restrs. and SS energy: 0.098 (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: 9
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -681.572129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.572129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.716508 (E_RNA)
where:
Base-Base interactions energy: -487.882
where: short stacking energy: -203.343
Base-Backbone interact. energy: -0.144
local terms energy: -193.689778
where:
bonds (distance) C4'-P energy: -30.716
bonds (distance) P-C4' energy: -36.852
flat angles C4'-P-C4' energy: -43.894
flat angles P-C4'-P energy: -24.112
tors. eta vs tors. theta energy: -58.117
Dist. restrs. and SS energy: 0.144 (S_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: 260
Temperature: 1.050000
Total energy: -671.374186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.374186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.774331 (E_RNA)
where:
Base-Base interactions energy: -478.712
where: short stacking energy: -201.525
Base-Backbone interact. energy: -0.059
local terms energy: -193.003316
where:
bonds (distance) C4'-P energy: -30.779
bonds (distance) P-C4' energy: -35.581
flat angles C4'-P-C4' energy: -41.940
flat angles P-C4'-P energy: -29.183
tors. eta vs tors. theta energy: -55.520
Dist. restrs. and SS energy: 0.400 (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: 5
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -679.471701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.471701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.086327 (E_RNA)
where:
Base-Base interactions energy: -492.274
where: short stacking energy: -202.647
Base-Backbone interact. energy: -0.275
local terms energy: -187.537370
where:
bonds (distance) C4'-P energy: -34.889
bonds (distance) P-C4' energy: -34.907
flat angles C4'-P-C4' energy: -46.880
flat angles P-C4'-P energy: -21.007
tors. eta vs tors. theta energy: -49.854
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -647.607570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.607570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.890139 (E_RNA)
where:
Base-Base interactions energy: -456.756
where: short stacking energy: -182.867
Base-Backbone interact. energy: -0.258
local terms energy: -190.875765
where:
bonds (distance) C4'-P energy: -38.236
bonds (distance) P-C4' energy: -32.848
flat angles C4'-P-C4' energy: -39.161
flat angles P-C4'-P energy: -27.735
tors. eta vs tors. theta energy: -52.897
Dist. restrs. and SS energy: 0.283 (S_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: 260
Temperature: 1.200000
Total energy: -635.480052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.480052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.741929 (E_RNA)
where:
Base-Base interactions energy: -460.885
where: short stacking energy: -205.531
Base-Backbone interact. energy: -0.172
local terms energy: -174.685176
where:
bonds (distance) C4'-P energy: -36.391
bonds (distance) P-C4' energy: -28.674
flat angles C4'-P-C4' energy: -35.993
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -50.755
Dist. restrs. and SS energy: 0.262 (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: 8
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -637.408996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.408996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.074398 (E_RNA)
where:
Base-Base interactions energy: -465.264
where: short stacking energy: -185.435
Base-Backbone interact. energy: -0.454
local terms energy: -172.356795
where:
bonds (distance) C4'-P energy: -32.289
bonds (distance) P-C4' energy: -31.294
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -28.401
tors. eta vs tors. theta energy: -49.779
Dist. restrs. and SS energy: 0.665 (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: 1
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -614.366818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.366818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.094994 (E_RNA)
where:
Base-Base interactions energy: -449.716
where: short stacking energy: -186.530
Base-Backbone interact. energy: -0.811
local terms energy: -164.568426
where:
bonds (distance) C4'-P energy: -21.863
bonds (distance) P-C4' energy: -34.531
flat angles C4'-P-C4' energy: -42.228
flat angles P-C4'-P energy: -19.663
tors. eta vs tors. theta energy: -46.283
Dist. restrs. and SS energy: 0.728 (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: 7
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -606.226364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.226364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.457320 (E_RNA)
where:
Base-Base interactions energy: -437.755
where: short stacking energy: -181.494
Base-Backbone interact. energy: -0.571
local terms energy: -168.130400
where:
bonds (distance) C4'-P energy: -20.195
bonds (distance) P-C4' energy: -31.315
flat angles C4'-P-C4' energy: -38.658
flat angles P-C4'-P energy: -27.738
tors. eta vs tors. theta energy: -50.225
Dist. restrs. and SS energy: 0.231 (S_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: 261
Temperature: 0.900000
Total energy: -708.105216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.105216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.368425 (E_RNA)
where:
Base-Base interactions energy: -503.328
where: short stacking energy: -214.542
Base-Backbone interact. energy: -0.283
local terms energy: -204.757778
where:
bonds (distance) C4'-P energy: -37.895
bonds (distance) P-C4' energy: -42.533
flat angles C4'-P-C4' energy: -37.582
flat angles P-C4'-P energy: -28.181
tors. eta vs tors. theta energy: -58.567
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -713.543754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.543754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.877685 (E_RNA)
where:
Base-Base interactions energy: -514.432
where: short stacking energy: -207.982
Base-Backbone interact. energy: -1.463
local terms energy: -197.982213
where:
bonds (distance) C4'-P energy: -36.379
bonds (distance) P-C4' energy: -37.080
flat angles C4'-P-C4' energy: -35.666
flat angles P-C4'-P energy: -35.526
tors. eta vs tors. theta energy: -53.332
Dist. restrs. and SS energy: 0.334 (S_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: 261
Temperature: 1.000000
Total energy: -689.563934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.563934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.017963 (E_RNA)
where:
Base-Base interactions energy: -492.334
where: short stacking energy: -205.950
Base-Backbone interact. energy: -0.436
local terms energy: -197.247146
where:
bonds (distance) C4'-P energy: -32.701
bonds (distance) P-C4' energy: -36.813
flat angles C4'-P-C4' energy: -40.146
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -62.561
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -680.430451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.430451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.781006 (E_RNA)
where:
Base-Base interactions energy: -487.930
where: short stacking energy: -200.239
Base-Backbone interact. energy: -0.364
local terms energy: -192.486683
where:
bonds (distance) C4'-P energy: -31.151
bonds (distance) P-C4' energy: -37.273
flat angles C4'-P-C4' energy: -40.115
flat angles P-C4'-P energy: -27.850
tors. eta vs tors. theta energy: -56.098
Dist. restrs. and SS energy: 0.351 (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: 5
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -666.708517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.708517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.009610 (E_RNA)
where:
Base-Base interactions energy: -484.628
where: short stacking energy: -201.484
Base-Backbone interact. energy: 0.268
local terms energy: -182.649346
where:
bonds (distance) C4'-P energy: -32.947
bonds (distance) P-C4' energy: -28.782
flat angles C4'-P-C4' energy: -33.872
flat angles P-C4'-P energy: -29.434
tors. eta vs tors. theta energy: -57.614
Dist. restrs. and SS energy: 0.301 (S_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: 261
Temperature: 1.150000
Total energy: -646.079745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.079745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.396294 (E_RNA)
where:
Base-Base interactions energy: -476.206
where: short stacking energy: -202.418
Base-Backbone interact. energy: -0.674
local terms energy: -169.516361
where:
bonds (distance) C4'-P energy: -24.005
bonds (distance) P-C4' energy: -23.788
flat angles C4'-P-C4' energy: -40.413
flat angles P-C4'-P energy: -28.737
tors. eta vs tors. theta energy: -52.573
Dist. restrs. and SS energy: 0.317 (S_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: 261
Temperature: 1.200000
Total energy: -652.888684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.888684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.354277 (E_RNA)
where:
Base-Base interactions energy: -461.746
where: short stacking energy: -196.090
Base-Backbone interact. energy: -0.539
local terms energy: -191.069252
where:
bonds (distance) C4'-P energy: -30.061
bonds (distance) P-C4' energy: -35.738
flat angles C4'-P-C4' energy: -45.865
flat angles P-C4'-P energy: -26.009
tors. eta vs tors. theta energy: -53.396
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -623.961343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.961343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.305337 (E_RNA)
where:
Base-Base interactions energy: -444.293
where: short stacking energy: -183.681
Base-Backbone interact. energy: 0.206
local terms energy: -181.218458
where:
bonds (distance) C4'-P energy: -38.746
bonds (distance) P-C4' energy: -30.595
flat angles C4'-P-C4' energy: -31.745
flat angles P-C4'-P energy: -26.989
tors. eta vs tors. theta energy: -53.143
Dist. restrs. and SS energy: 1.344 (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: 8
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -620.202944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.202944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.864833 (E_RNA)
where:
Base-Base interactions energy: -453.443
where: short stacking energy: -188.319
Base-Backbone interact. energy: 1.763
local terms energy: -169.184671
where:
bonds (distance) C4'-P energy: -29.129
bonds (distance) P-C4' energy: -39.516
flat angles C4'-P-C4' energy: -31.498
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -47.677
Dist. restrs. and SS energy: 0.662 (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: 7
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -606.256967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.256967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.960177 (E_RNA)
where:
Base-Base interactions energy: -432.781
where: short stacking energy: -174.354
Base-Backbone interact. energy: 2.380
local terms energy: -176.559291
where:
bonds (distance) C4'-P energy: -34.023
bonds (distance) P-C4' energy: -37.095
flat angles C4'-P-C4' energy: -34.357
flat angles P-C4'-P energy: -24.884
tors. eta vs tors. theta energy: -46.200
Dist. restrs. and SS energy: 0.703 (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: 3
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -730.535309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.535309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.939480 (E_RNA)
where:
Base-Base interactions energy: -523.577
where: short stacking energy: -208.818
Base-Backbone interact. energy: 2.496
local terms energy: -209.858905
where:
bonds (distance) C4'-P energy: -32.898
bonds (distance) P-C4' energy: -45.661
flat angles C4'-P-C4' energy: -42.067
flat angles P-C4'-P energy: -29.936
tors. eta vs tors. theta energy: -59.298
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -702.791711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.791711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.149749 (E_RNA)
where:
Base-Base interactions energy: -493.080
where: short stacking energy: -209.254
Base-Backbone interact. energy: -0.452
local terms energy: -209.617335
where:
bonds (distance) C4'-P energy: -38.344
bonds (distance) P-C4' energy: -36.804
flat angles C4'-P-C4' energy: -41.351
flat angles P-C4'-P energy: -36.710
tors. eta vs tors. theta energy: -56.408
Dist. restrs. and SS energy: 0.358 (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: 262
Temperature: 1.000000
Total energy: -683.386917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.386917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.513736 (E_RNA)
where:
Base-Base interactions energy: -483.018
where: short stacking energy: -201.634
Base-Backbone interact. energy: -0.584
local terms energy: -199.911891
where:
bonds (distance) C4'-P energy: -37.577
bonds (distance) P-C4' energy: -37.526
flat angles C4'-P-C4' energy: -40.950
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -60.802
Dist. restrs. and SS energy: 0.127 (S_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: 262
Temperature: 1.050000
Total energy: -689.099794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.099794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.367807 (E_RNA)
where:
Base-Base interactions energy: -483.211
where: short stacking energy: -201.257
Base-Backbone interact. energy: 0.247
local terms energy: -206.403157
where:
bonds (distance) C4'-P energy: -42.204
bonds (distance) P-C4' energy: -41.555
flat angles C4'-P-C4' energy: -40.521
flat angles P-C4'-P energy: -30.339
tors. eta vs tors. theta energy: -51.784
Dist. restrs. and SS energy: 0.268 (S_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: 262
Temperature: 1.100000
Total energy: -667.860577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.860577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.347458 (E_RNA)
where:
Base-Base interactions energy: -473.147
where: short stacking energy: -204.823
Base-Backbone interact. energy: -0.524
local terms energy: -194.675674
where:
bonds (distance) C4'-P energy: -35.934
bonds (distance) P-C4' energy: -34.697
flat angles C4'-P-C4' energy: -41.152
flat angles P-C4'-P energy: -26.873
tors. eta vs tors. theta energy: -56.020
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -675.082295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.082295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.265567 (E_RNA)
where:
Base-Base interactions energy: -482.151
where: short stacking energy: -205.913
Base-Backbone interact. energy: -0.925
local terms energy: -192.189848
where:
bonds (distance) C4'-P energy: -32.237
bonds (distance) P-C4' energy: -32.315
flat angles C4'-P-C4' energy: -39.482
flat angles P-C4'-P energy: -32.623
tors. eta vs tors. theta energy: -55.534
Dist. restrs. and SS energy: 0.183 (S_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: -652.700464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.700464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.084614 (E_RNA)
where:
Base-Base interactions energy: -487.032
where: short stacking energy: -203.453
Base-Backbone interact. energy: 0.129
local terms energy: -166.181128
where:
bonds (distance) C4'-P energy: -11.223
bonds (distance) P-C4' energy: -35.307
flat angles C4'-P-C4' energy: -41.069
flat angles P-C4'-P energy: -28.571
tors. eta vs tors. theta energy: -50.011
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -638.326756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.326756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.694691 (E_RNA)
where:
Base-Base interactions energy: -462.989
where: short stacking energy: -188.354
Base-Backbone interact. energy: -1.185
local terms energy: -174.520219
where:
bonds (distance) C4'-P energy: -26.825
bonds (distance) P-C4' energy: -32.582
flat angles C4'-P-C4' energy: -36.058
flat angles P-C4'-P energy: -28.848
tors. eta vs tors. theta energy: -50.207
Dist. restrs. and SS energy: 0.368 (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: 8
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -618.150604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.150604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.981684 (E_RNA)
where:
Base-Base interactions energy: -437.139
where: short stacking energy: -179.659
Base-Backbone interact. energy: 0.163
local terms energy: -182.006290
where:
bonds (distance) C4'-P energy: -34.756
bonds (distance) P-C4' energy: -30.176
flat angles C4'-P-C4' energy: -38.585
flat angles P-C4'-P energy: -23.782
tors. eta vs tors. theta energy: -54.707
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -609.068045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.068045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.480261 (E_RNA)
where:
Base-Base interactions energy: -446.868
where: short stacking energy: -183.573
Base-Backbone interact. energy: -0.095
local terms energy: -162.517382
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -29.493
flat angles C4'-P-C4' energy: -38.752
flat angles P-C4'-P energy: -24.283
tors. eta vs tors. theta energy: -49.099
Dist. restrs. and SS energy: 0.412 (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: 3
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -722.053753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.053753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.195044 (E_RNA)
where:
Base-Base interactions energy: -521.285
where: short stacking energy: -209.281
Base-Backbone interact. energy: 1.950
local terms energy: -202.860114
where:
bonds (distance) C4'-P energy: -43.669
bonds (distance) P-C4' energy: -36.246
flat angles C4'-P-C4' energy: -42.459
flat angles P-C4'-P energy: -27.023
tors. eta vs tors. theta energy: -53.464
Dist. restrs. and SS energy: 0.141 (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: 9
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -705.170601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.170601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.919715 (E_RNA)
where:
Base-Base interactions energy: -490.081
where: short stacking energy: -214.265
Base-Backbone interact. energy: -0.264
local terms energy: -215.574442
where:
bonds (distance) C4'-P energy: -42.727
bonds (distance) P-C4' energy: -37.455
flat angles C4'-P-C4' energy: -45.066
flat angles P-C4'-P energy: -26.147
tors. eta vs tors. theta energy: -64.180
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -662.295364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.295364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.456870 (E_RNA)
where:
Base-Base interactions energy: -481.400
where: short stacking energy: -182.904
Base-Backbone interact. energy: -0.290
local terms energy: -181.766858
where:
bonds (distance) C4'-P energy: -36.825
bonds (distance) P-C4' energy: -33.083
flat angles C4'-P-C4' energy: -42.464
flat angles P-C4'-P energy: -23.389
tors. eta vs tors. theta energy: -46.006
Dist. restrs. and SS energy: 1.162 (S_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: 263
Temperature: 1.050000
Total energy: -681.957755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.957755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.110735 (E_RNA)
where:
Base-Base interactions energy: -473.686
where: short stacking energy: -204.962
Base-Backbone interact. energy: -0.221
local terms energy: -208.203677
where:
bonds (distance) C4'-P energy: -35.411
bonds (distance) P-C4' energy: -39.980
flat angles C4'-P-C4' energy: -40.130
flat angles P-C4'-P energy: -29.289
tors. eta vs tors. theta energy: -63.394
Dist. restrs. and SS energy: 0.153 (S_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: 263
Temperature: 1.100000
Total energy: -674.396605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.396605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.433188 (E_RNA)
where:
Base-Base interactions energy: -471.668
where: short stacking energy: -198.694
Base-Backbone interact. energy: -0.316
local terms energy: -203.448554
where:
bonds (distance) C4'-P energy: -35.535
bonds (distance) P-C4' energy: -40.999
flat angles C4'-P-C4' energy: -44.201
flat angles P-C4'-P energy: -27.625
tors. eta vs tors. theta energy: -55.090
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -663.153308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.153308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.572922 (E_RNA)
where:
Base-Base interactions energy: -471.196
where: short stacking energy: -195.540
Base-Backbone interact. energy: -0.582
local terms energy: -191.795230
where:
bonds (distance) C4'-P energy: -33.316
bonds (distance) P-C4' energy: -29.017
flat angles C4'-P-C4' energy: -37.405
flat angles P-C4'-P energy: -30.197
tors. eta vs tors. theta energy: -61.861
Dist. restrs. and SS energy: 0.420 (S_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: 263
Temperature: 1.200000
Total energy: -640.106177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.106177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.975604 (E_RNA)
where:
Base-Base interactions energy: -465.832
where: short stacking energy: -192.862
Base-Backbone interact. energy: -0.531
local terms energy: -174.612724
where:
bonds (distance) C4'-P energy: -27.347
bonds (distance) P-C4' energy: -27.543
flat angles C4'-P-C4' energy: -37.823
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -59.455
Dist. restrs. and SS energy: 0.869 (S_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: -624.985569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.985569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.237854 (E_RNA)
where:
Base-Base interactions energy: -440.676
where: short stacking energy: -181.264
Base-Backbone interact. energy: -0.801
local terms energy: -184.760019
where:
bonds (distance) C4'-P energy: -36.120
bonds (distance) P-C4' energy: -28.082
flat angles C4'-P-C4' energy: -42.775
flat angles P-C4'-P energy: -20.893
tors. eta vs tors. theta energy: -56.890
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -604.313994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.313994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.757630 (E_RNA)
where:
Base-Base interactions energy: -427.458
where: short stacking energy: -173.550
Base-Backbone interact. energy: -1.416
local terms energy: -175.883435
where:
bonds (distance) C4'-P energy: -35.346
bonds (distance) P-C4' energy: -38.935
flat angles C4'-P-C4' energy: -38.072
flat angles P-C4'-P energy: -19.935
tors. eta vs tors. theta energy: -43.595
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -602.757541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.757541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.526116 (E_RNA)
where:
Base-Base interactions energy: -431.163
where: short stacking energy: -173.718
Base-Backbone interact. energy: -1.495
local terms energy: -170.867704
where:
bonds (distance) C4'-P energy: -28.758
bonds (distance) P-C4' energy: -34.304
flat angles C4'-P-C4' energy: -33.526
flat angles P-C4'-P energy: -23.751
tors. eta vs tors. theta energy: -50.528
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -712.904663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.904663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.983478 (E_RNA)
where:
Base-Base interactions energy: -500.281
where: short stacking energy: -208.129
Base-Backbone interact. energy: -0.179
local terms energy: -212.523464
where:
bonds (distance) C4'-P energy: -38.907
bonds (distance) P-C4' energy: -34.952
flat angles C4'-P-C4' energy: -47.060
flat angles P-C4'-P energy: -34.509
tors. eta vs tors. theta energy: -57.096
Dist. restrs. and SS energy: 0.079 (S_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: 264
Temperature: 0.950000
Total energy: -725.332978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.332978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.663792 (E_RNA)
where:
Base-Base interactions energy: -526.033
where: short stacking energy: -208.033
Base-Backbone interact. energy: -0.125
local terms energy: -199.505177
where:
bonds (distance) C4'-P energy: -39.817
bonds (distance) P-C4' energy: -40.982
flat angles C4'-P-C4' energy: -37.821
flat angles P-C4'-P energy: -27.726
tors. eta vs tors. theta energy: -53.160
Dist. restrs. and SS energy: 0.331 (S_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: 264
Temperature: 1.000000
Total energy: -702.314107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.314107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.543520 (E_RNA)
where:
Base-Base interactions energy: -506.866
where: short stacking energy: -219.372
Base-Backbone interact. energy: -0.739
local terms energy: -194.938086
where:
bonds (distance) C4'-P energy: -33.721
bonds (distance) P-C4' energy: -36.323
flat angles C4'-P-C4' energy: -42.901
flat angles P-C4'-P energy: -18.847
tors. eta vs tors. theta energy: -63.146
Dist. restrs. and SS energy: 0.229 (S_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: 264
Temperature: 1.050000
Total energy: -689.510427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.510427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.543431 (E_RNA)
where:
Base-Base interactions energy: -483.734
where: short stacking energy: -200.122
Base-Backbone interact. energy: -0.308
local terms energy: -205.501187
where:
bonds (distance) C4'-P energy: -40.726
bonds (distance) P-C4' energy: -38.174
flat angles C4'-P-C4' energy: -38.272
flat angles P-C4'-P energy: -31.226
tors. eta vs tors. theta energy: -57.102
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -673.309162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.309162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.061251 (E_RNA)
where:
Base-Base interactions energy: -469.269
where: short stacking energy: -201.277
Base-Backbone interact. energy: 0.253
local terms energy: -205.045057
where:
bonds (distance) C4'-P energy: -33.788
bonds (distance) P-C4' energy: -37.463
flat angles C4'-P-C4' energy: -41.497
flat angles P-C4'-P energy: -29.248
tors. eta vs tors. theta energy: -63.049
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -676.081351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.081351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.462395 (E_RNA)
where:
Base-Base interactions energy: -498.258
where: short stacking energy: -206.755
Base-Backbone interact. energy: -0.431
local terms energy: -177.773005
where:
bonds (distance) C4'-P energy: -34.183
bonds (distance) P-C4' energy: -29.582
flat angles C4'-P-C4' energy: -38.114
flat angles P-C4'-P energy: -19.993
tors. eta vs tors. theta energy: -55.901
Dist. restrs. and SS energy: 0.381 (S_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: 264
Temperature: 1.200000
Total energy: -673.895177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.895177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.349970 (E_RNA)
where:
Base-Base interactions energy: -473.531
where: short stacking energy: -191.818
Base-Backbone interact. energy: -0.187
local terms energy: -200.631579
where:
bonds (distance) C4'-P energy: -32.521
bonds (distance) P-C4' energy: -37.859
flat angles C4'-P-C4' energy: -44.699
flat angles P-C4'-P energy: -31.952
tors. eta vs tors. theta energy: -53.601
Dist. restrs. and SS energy: 0.455 (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: 264
Temperature: 1.250000
Total energy: -630.959231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.959231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.450796 (E_RNA)
where:
Base-Base interactions energy: -454.330
where: short stacking energy: -187.135
Base-Backbone interact. energy: 2.035
local terms energy: -179.156017
where:
bonds (distance) C4'-P energy: -26.775
bonds (distance) P-C4' energy: -36.777
flat angles C4'-P-C4' energy: -39.729
flat angles P-C4'-P energy: -26.611
tors. eta vs tors. theta energy: -49.265
Dist. restrs. and SS energy: 0.492 (S_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: 264
Temperature: 1.300000
Total energy: -615.051291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.051291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.759387 (E_RNA)
where:
Base-Base interactions energy: -443.362
where: short stacking energy: -182.708
Base-Backbone interact. energy: -0.855
local terms energy: -171.542348
where:
bonds (distance) C4'-P energy: -35.419
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -38.981
flat angles P-C4'-P energy: -21.910
tors. eta vs tors. theta energy: -46.945
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -603.779959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.779959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.283547 (E_RNA)
where:
Base-Base interactions energy: -440.515
where: short stacking energy: -179.312
Base-Backbone interact. energy: -0.574
local terms energy: -163.194262
where:
bonds (distance) C4'-P energy: -25.293
bonds (distance) P-C4' energy: -34.776
flat angles C4'-P-C4' energy: -34.728
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -42.884
Dist. restrs. and SS energy: 0.504 (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: 9
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -724.530617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.530617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.929291 (E_RNA)
where:
Base-Base interactions energy: -518.365
where: short stacking energy: -218.415
Base-Backbone interact. energy: -1.178
local terms energy: -205.386872
where:
bonds (distance) C4'-P energy: -34.537
bonds (distance) P-C4' energy: -42.582
flat angles C4'-P-C4' energy: -41.008
flat angles P-C4'-P energy: -24.247
tors. eta vs tors. theta energy: -63.012
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -727.964241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.964241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.124348 (E_RNA)
where:
Base-Base interactions energy: -510.126
where: short stacking energy: -204.484
Base-Backbone interact. energy: -1.802
local terms energy: -216.196060
where:
bonds (distance) C4'-P energy: -47.338
bonds (distance) P-C4' energy: -37.928
flat angles C4'-P-C4' energy: -44.277
flat angles P-C4'-P energy: -31.915
tors. eta vs tors. theta energy: -54.739
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -688.702357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.702357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.118000 (E_RNA)
where:
Base-Base interactions energy: -485.878
where: short stacking energy: -203.373
Base-Backbone interact. energy: -0.362
local terms energy: -202.877299
where:
bonds (distance) C4'-P energy: -35.304
bonds (distance) P-C4' energy: -40.579
flat angles C4'-P-C4' energy: -39.439
flat angles P-C4'-P energy: -25.550
tors. eta vs tors. theta energy: -62.005
Dist. restrs. and SS energy: 0.416 (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: 1
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -677.344089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.344089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.475004 (E_RNA)
where:
Base-Base interactions energy: -492.824
where: short stacking energy: -202.941
Base-Backbone interact. energy: -0.837
local terms energy: -183.814184
where:
bonds (distance) C4'-P energy: -29.792
bonds (distance) P-C4' energy: -30.898
flat angles C4'-P-C4' energy: -40.064
flat angles P-C4'-P energy: -27.454
tors. eta vs tors. theta energy: -55.606
Dist. restrs. and SS energy: 0.131 (S_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: 265
Temperature: 1.100000
Total energy: -666.978436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.978436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.390941 (E_RNA)
where:
Base-Base interactions energy: -475.381
where: short stacking energy: -203.468
Base-Backbone interact. energy: -0.893
local terms energy: -191.116926
where:
bonds (distance) C4'-P energy: -33.755
bonds (distance) P-C4' energy: -33.591
flat angles C4'-P-C4' energy: -43.679
flat angles P-C4'-P energy: -27.907
tors. eta vs tors. theta energy: -52.185
Dist. restrs. and SS energy: 0.413 (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: 4
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -643.753978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.753978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.320129 (E_RNA)
where:
Base-Base interactions energy: -454.850
where: short stacking energy: -190.589
Base-Backbone interact. energy: -0.597
local terms energy: -188.873511
where:
bonds (distance) C4'-P energy: -37.455
bonds (distance) P-C4' energy: -31.193
flat angles C4'-P-C4' energy: -41.160
flat angles P-C4'-P energy: -25.022
tors. eta vs tors. theta energy: -54.044
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -645.062171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.062171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.731439 (E_RNA)
where:
Base-Base interactions energy: -479.842
where: short stacking energy: -197.986
Base-Backbone interact. energy: -0.022
local terms energy: -165.868190
where:
bonds (distance) C4'-P energy: -18.231
bonds (distance) P-C4' energy: -35.590
flat angles C4'-P-C4' energy: -40.671
flat angles P-C4'-P energy: -19.148
tors. eta vs tors. theta energy: -52.229
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -634.487412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.487412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.916604 (E_RNA)
where:
Base-Base interactions energy: -466.586
where: short stacking energy: -197.840
Base-Backbone interact. energy: -0.070
local terms energy: -168.260369
where:
bonds (distance) C4'-P energy: -25.971
bonds (distance) P-C4' energy: -25.612
flat angles C4'-P-C4' energy: -35.682
flat angles P-C4'-P energy: -28.783
tors. eta vs tors. theta energy: -52.212
Dist. restrs. and SS energy: 0.429 (S_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: -630.738295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.738295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.317851 (E_RNA)
where:
Base-Base interactions energy: -452.506
where: short stacking energy: -190.044
Base-Backbone interact. energy: -1.209
local terms energy: -177.602672
where:
bonds (distance) C4'-P energy: -20.114
bonds (distance) P-C4' energy: -32.839
flat angles C4'-P-C4' energy: -39.893
flat angles P-C4'-P energy: -28.835
tors. eta vs tors. theta energy: -55.921
Dist. restrs. and SS energy: 0.580 (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: 7
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -606.231943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.231943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.851382 (E_RNA)
where:
Base-Base interactions energy: -434.295
where: short stacking energy: -181.216
Base-Backbone interact. energy: -1.076
local terms energy: -171.480630
where:
bonds (distance) C4'-P energy: -32.311
bonds (distance) P-C4' energy: -24.454
flat angles C4'-P-C4' energy: -37.633
flat angles P-C4'-P energy: -25.121
tors. eta vs tors. theta energy: -51.961
Dist. restrs. and SS energy: 0.619 (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: 266
Temperature: 0.900000
Total energy: -722.438919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.438919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.672504 (E_RNA)
where:
Base-Base interactions energy: -514.624
where: short stacking energy: -209.061
Base-Backbone interact. energy: -1.575
local terms energy: -206.473715
where:
bonds (distance) C4'-P energy: -38.770
bonds (distance) P-C4' energy: -34.606
flat angles C4'-P-C4' energy: -43.151
flat angles P-C4'-P energy: -31.457
tors. eta vs tors. theta energy: -58.489
Dist. restrs. and SS energy: 0.234 (S_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: 266
Temperature: 0.950000
Total energy: -709.377415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.377415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.635385 (E_RNA)
where:
Base-Base interactions energy: -504.265
where: short stacking energy: -200.031
Base-Backbone interact. energy: 0.227
local terms energy: -205.597060
where:
bonds (distance) C4'-P energy: -38.470
bonds (distance) P-C4' energy: -38.643
flat angles C4'-P-C4' energy: -39.613
flat angles P-C4'-P energy: -30.979
tors. eta vs tors. theta energy: -57.893
Dist. restrs. and SS energy: 0.258 (S_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: 266
Temperature: 1.000000
Total energy: -692.939641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.939641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.331550 (E_RNA)
where:
Base-Base interactions energy: -492.754
where: short stacking energy: -221.798
Base-Backbone interact. energy: -0.097
local terms energy: -200.480698
where:
bonds (distance) C4'-P energy: -33.081
bonds (distance) P-C4' energy: -39.108
flat angles C4'-P-C4' energy: -45.202
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -60.951
Dist. restrs. and SS energy: 0.392 (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: 1
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -680.654566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.654566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.920420 (E_RNA)
where:
Base-Base interactions energy: -483.932
where: short stacking energy: -201.798
Base-Backbone interact. energy: -2.065
local terms energy: -194.923738
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -37.682
flat angles C4'-P-C4' energy: -38.566
flat angles P-C4'-P energy: -29.648
tors. eta vs tors. theta energy: -60.148
Dist. restrs. and SS energy: 0.266 (S_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: -660.066531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.066531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.218224 (E_RNA)
where:
Base-Base interactions energy: -473.134
where: short stacking energy: -189.964
Base-Backbone interact. energy: -1.180
local terms energy: -185.904097
where:
bonds (distance) C4'-P energy: -31.946
bonds (distance) P-C4' energy: -33.728
flat angles C4'-P-C4' energy: -41.904
flat angles P-C4'-P energy: -25.652
tors. eta vs tors. theta energy: -52.674
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -657.431999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.431999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.971827 (E_RNA)
where:
Base-Base interactions energy: -474.228
where: short stacking energy: -195.877
Base-Backbone interact. energy: -0.681
local terms energy: -183.061966
where:
bonds (distance) C4'-P energy: -24.939
bonds (distance) P-C4' energy: -33.057
flat angles C4'-P-C4' energy: -37.149
flat angles P-C4'-P energy: -28.349
tors. eta vs tors. theta energy: -59.568
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -628.218862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.218862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.474980 (E_RNA)
where:
Base-Base interactions energy: -459.450
where: short stacking energy: -183.065
Base-Backbone interact. energy: 0.221
local terms energy: -169.246744
where:
bonds (distance) C4'-P energy: -26.501
bonds (distance) P-C4' energy: -29.761
flat angles C4'-P-C4' energy: -35.598
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -53.804
Dist. restrs. and SS energy: 0.256 (S_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: -641.263303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.263303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.573421 (E_RNA)
where:
Base-Base interactions energy: -455.315
where: short stacking energy: -186.733
Base-Backbone interact. energy: -0.147
local terms energy: -186.111352
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -28.513
flat angles C4'-P-C4' energy: -44.434
flat angles P-C4'-P energy: -31.247
tors. eta vs tors. theta energy: -54.669
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -593.665005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.665005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.138228 (E_RNA)
where:
Base-Base interactions energy: -429.126
where: short stacking energy: -171.598
Base-Backbone interact. energy: 0.988
local terms energy: -166.000419
where:
bonds (distance) C4'-P energy: -29.419
bonds (distance) P-C4' energy: -29.864
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -27.316
tors. eta vs tors. theta energy: -47.219
Dist. restrs. and SS energy: 0.473 (S_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: 266
Temperature: 1.350000
Total energy: -610.873355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.873355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.532235 (E_RNA)
where:
Base-Base interactions energy: -442.939
where: short stacking energy: -179.057
Base-Backbone interact. energy: 0.630
local terms energy: -169.222959
where:
bonds (distance) C4'-P energy: -31.138
bonds (distance) P-C4' energy: -29.936
flat angles C4'-P-C4' energy: -39.052
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -46.505
Dist. restrs. and SS energy: 0.659 (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: 9
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -721.229532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.229532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.317803 (E_RNA)
where:
Base-Base interactions energy: -513.832
where: short stacking energy: -210.354
Base-Backbone interact. energy: -0.401
local terms energy: -207.085427
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -40.879
flat angles C4'-P-C4' energy: -43.496
flat angles P-C4'-P energy: -33.589
tors. eta vs tors. theta energy: -58.988
Dist. restrs. and SS energy: 0.088 (S_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: 267
Temperature: 0.950000
Total energy: -705.341070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.341070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.874267 (E_RNA)
where:
Base-Base interactions energy: -496.089
where: short stacking energy: -217.240
Base-Backbone interact. energy: -0.516
local terms energy: -209.269849
where:
bonds (distance) C4'-P energy: -36.943
bonds (distance) P-C4' energy: -36.587
flat angles C4'-P-C4' energy: -45.257
flat angles P-C4'-P energy: -27.102
tors. eta vs tors. theta energy: -63.380
Dist. restrs. and SS energy: 0.533 (S_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: 267
Temperature: 1.000000
Total energy: -692.912763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.912763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.285002 (E_RNA)
where:
Base-Base interactions energy: -503.035
where: short stacking energy: -197.463
Base-Backbone interact. energy: -0.118
local terms energy: -190.131741
where:
bonds (distance) C4'-P energy: -24.832
bonds (distance) P-C4' energy: -40.624
flat angles C4'-P-C4' energy: -38.553
flat angles P-C4'-P energy: -33.722
tors. eta vs tors. theta energy: -52.401
Dist. restrs. and SS energy: 0.372 (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: 4
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -668.184820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.184820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.557639 (E_RNA)
where:
Base-Base interactions energy: -477.735
where: short stacking energy: -187.114
Base-Backbone interact. energy: 1.273
local terms energy: -192.096330
where:
bonds (distance) C4'-P energy: -30.295
bonds (distance) P-C4' energy: -39.994
flat angles C4'-P-C4' energy: -37.893
flat angles P-C4'-P energy: -31.418
tors. eta vs tors. theta energy: -52.496
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -674.690129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.690129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.276713 (E_RNA)
where:
Base-Base interactions energy: -481.873
where: short stacking energy: -199.121
Base-Backbone interact. energy: -1.412
local terms energy: -191.991842
where:
bonds (distance) C4'-P energy: -33.312
bonds (distance) P-C4' energy: -35.724
flat angles C4'-P-C4' energy: -37.781
flat angles P-C4'-P energy: -31.321
tors. eta vs tors. theta energy: -53.854
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -639.317432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.317432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.648722 (E_RNA)
where:
Base-Base interactions energy: -464.485
where: short stacking energy: -182.068
Base-Backbone interact. energy: -2.625
local terms energy: -172.538694
where:
bonds (distance) C4'-P energy: -31.574
bonds (distance) P-C4' energy: -33.174
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -24.528
tors. eta vs tors. theta energy: -52.721
Dist. restrs. and SS energy: 0.331 (S_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: 267
Temperature: 1.200000
Total energy: -636.055714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.055714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.509978 (E_RNA)
where:
Base-Base interactions energy: -441.121
where: short stacking energy: -178.110
Base-Backbone interact. energy: -0.237
local terms energy: -195.152944
where:
bonds (distance) C4'-P energy: -35.971
bonds (distance) P-C4' energy: -39.579
flat angles C4'-P-C4' energy: -41.871
flat angles P-C4'-P energy: -28.588
tors. eta vs tors. theta energy: -49.144
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -637.053785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.053785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.225273 (E_RNA)
where:
Base-Base interactions energy: -453.325
where: short stacking energy: -187.680
Base-Backbone interact. energy: -0.149
local terms energy: -184.751442
where:
bonds (distance) C4'-P energy: -29.940
bonds (distance) P-C4' energy: -25.259
flat angles C4'-P-C4' energy: -41.354
flat angles P-C4'-P energy: -30.010
tors. eta vs tors. theta energy: -58.188
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -609.951954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.951954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.984689 (E_RNA)
where:
Base-Base interactions energy: -425.204
where: short stacking energy: -168.456
Base-Backbone interact. energy: 0.657
local terms energy: -186.437635
where:
bonds (distance) C4'-P energy: -37.626
bonds (distance) P-C4' energy: -34.429
flat angles C4'-P-C4' energy: -37.817
flat angles P-C4'-P energy: -28.607
tors. eta vs tors. theta energy: -47.959
Dist. restrs. and SS energy: 1.033 (S_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: 267
Temperature: 1.350000
Total energy: -606.852284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.852284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.232506 (E_RNA)
where:
Base-Base interactions energy: -452.312
where: short stacking energy: -184.683
Base-Backbone interact. energy: 0.162
local terms energy: -155.082045
where:
bonds (distance) C4'-P energy: -17.937
bonds (distance) P-C4' energy: -24.146
flat angles C4'-P-C4' energy: -34.667
flat angles P-C4'-P energy: -20.726
tors. eta vs tors. theta energy: -57.606
Dist. restrs. and SS energy: 0.380 (S_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: 268
Temperature: 0.900000
Total energy: -724.008442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.008442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.316557 (E_RNA)
where:
Base-Base interactions energy: -516.841
where: short stacking energy: -207.476
Base-Backbone interact. energy: -0.562
local terms energy: -206.913327
where:
bonds (distance) C4'-P energy: -34.928
bonds (distance) P-C4' energy: -40.431
flat angles C4'-P-C4' energy: -42.920
flat angles P-C4'-P energy: -29.480
tors. eta vs tors. theta energy: -59.154
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -708.869599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.869599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.676711 (E_RNA)
where:
Base-Base interactions energy: -500.760
where: short stacking energy: -214.177
Base-Backbone interact. energy: -1.022
local terms energy: -207.894529
where:
bonds (distance) C4'-P energy: -37.743
bonds (distance) P-C4' energy: -37.733
flat angles C4'-P-C4' energy: -42.671
flat angles P-C4'-P energy: -28.490
tors. eta vs tors. theta energy: -61.258
Dist. restrs. and SS energy: 0.807 (S_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: 268
Temperature: 1.000000
Total energy: -679.081640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.081640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.752162 (E_RNA)
where:
Base-Base interactions energy: -481.633
where: short stacking energy: -198.582
Base-Backbone interact. energy: -0.316
local terms energy: -197.802960
where:
bonds (distance) C4'-P energy: -32.821
bonds (distance) P-C4' energy: -36.347
flat angles C4'-P-C4' energy: -44.790
flat angles P-C4'-P energy: -29.730
tors. eta vs tors. theta energy: -54.114
Dist. restrs. and SS energy: 0.671 (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: 3
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -693.624440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.624440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.690999 (E_RNA)
where:
Base-Base interactions energy: -494.038
where: short stacking energy: -186.613
Base-Backbone interact. energy: -0.430
local terms energy: -199.223005
where:
bonds (distance) C4'-P energy: -37.321
bonds (distance) P-C4' energy: -43.122
flat angles C4'-P-C4' energy: -35.745
flat angles P-C4'-P energy: -33.550
tors. eta vs tors. theta energy: -49.484
Dist. restrs. and SS energy: 0.067 (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: 1
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -663.005609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.005609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.253215 (E_RNA)
where:
Base-Base interactions energy: -480.902
where: short stacking energy: -204.203
Base-Backbone interact. energy: 0.124
local terms energy: -182.475934
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -35.287
flat angles C4'-P-C4' energy: -39.332
flat angles P-C4'-P energy: -28.678
tors. eta vs tors. theta energy: -52.112
Dist. restrs. and SS energy: 0.248 (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: 8
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -646.449538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.449538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.973016 (E_RNA)
where:
Base-Base interactions energy: -446.356
where: short stacking energy: -182.391
Base-Backbone interact. energy: -0.606
local terms energy: -200.010814
where:
bonds (distance) C4'-P energy: -30.737
bonds (distance) P-C4' energy: -42.930
flat angles C4'-P-C4' energy: -45.591
flat angles P-C4'-P energy: -30.459
tors. eta vs tors. theta energy: -50.294
Dist. restrs. and SS energy: 0.523 (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: 268
Temperature: 1.200000
Total energy: -641.293117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.293117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.689754 (E_RNA)
where:
Base-Base interactions energy: -452.356
where: short stacking energy: -184.647
Base-Backbone interact. energy: -0.188
local terms energy: -189.145856
where:
bonds (distance) C4'-P energy: -34.296
bonds (distance) P-C4' energy: -38.148
flat angles C4'-P-C4' energy: -36.779
flat angles P-C4'-P energy: -31.183
tors. eta vs tors. theta energy: -48.739
Dist. restrs. and SS energy: 0.397 (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: 6
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -628.761463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.761463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.993794 (E_RNA)
where:
Base-Base interactions energy: -435.631
where: short stacking energy: -175.570
Base-Backbone interact. energy: -0.425
local terms energy: -192.937915
where:
bonds (distance) C4'-P energy: -31.660
bonds (distance) P-C4' energy: -40.498
flat angles C4'-P-C4' energy: -39.018
flat angles P-C4'-P energy: -26.856
tors. eta vs tors. theta energy: -54.907
Dist. restrs. and SS energy: 0.232 (S_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: -644.733881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.733881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.214560 (E_RNA)
where:
Base-Base interactions energy: -462.887
where: short stacking energy: -191.831
Base-Backbone interact. energy: -0.520
local terms energy: -181.807985
where:
bonds (distance) C4'-P energy: -37.707
bonds (distance) P-C4' energy: -29.229
flat angles C4'-P-C4' energy: -35.941
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -54.719
Dist. restrs. and SS energy: 0.481 (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: 7
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -609.035186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.035186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.054785 (E_RNA)
where:
Base-Base interactions energy: -432.221
where: short stacking energy: -179.891
Base-Backbone interact. energy: 0.439
local terms energy: -178.272373
where:
bonds (distance) C4'-P energy: -38.309
bonds (distance) P-C4' energy: -40.198
flat angles C4'-P-C4' energy: -31.014
flat angles P-C4'-P energy: -18.030
tors. eta vs tors. theta energy: -50.722
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -729.297285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.297285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.325122 (E_RNA)
where:
Base-Base interactions energy: -521.561
where: short stacking energy: -212.283
Base-Backbone interact. energy: -1.239
local terms energy: -206.525160
where:
bonds (distance) C4'-P energy: -35.099
bonds (distance) P-C4' energy: -34.936
flat angles C4'-P-C4' energy: -45.295
flat angles P-C4'-P energy: -28.815
tors. eta vs tors. theta energy: -62.380
Dist. restrs. and SS energy: 0.028 (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: 5
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -709.633798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.633798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.571190 (E_RNA)
where:
Base-Base interactions energy: -501.502
where: short stacking energy: -209.183
Base-Backbone interact. energy: -0.708
local terms energy: -208.360648
where:
bonds (distance) C4'-P energy: -38.053
bonds (distance) P-C4' energy: -37.138
flat angles C4'-P-C4' energy: -42.379
flat angles P-C4'-P energy: -29.105
tors. eta vs tors. theta energy: -61.686
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -682.206116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.206116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.641797 (E_RNA)
where:
Base-Base interactions energy: -482.138
where: short stacking energy: -203.161
Base-Backbone interact. energy: -0.341
local terms energy: -200.162430
where:
bonds (distance) C4'-P energy: -38.064
bonds (distance) P-C4' energy: -38.180
flat angles C4'-P-C4' energy: -43.110
flat angles P-C4'-P energy: -25.048
tors. eta vs tors. theta energy: -55.760
Dist. restrs. and SS energy: 0.436 (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: 1
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -676.051838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.051838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.281906 (E_RNA)
where:
Base-Base interactions energy: -489.425
where: short stacking energy: -198.904
Base-Backbone interact. energy: -0.826
local terms energy: -186.031400
where:
bonds (distance) C4'-P energy: -41.931
bonds (distance) P-C4' energy: -29.820
flat angles C4'-P-C4' energy: -37.369
flat angles P-C4'-P energy: -25.677
tors. eta vs tors. theta energy: -51.233
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -683.457134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.457134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.141659 (E_RNA)
where:
Base-Base interactions energy: -497.099
where: short stacking energy: -204.690
Base-Backbone interact. energy: -0.318
local terms energy: -186.724857
where:
bonds (distance) C4'-P energy: -33.763
bonds (distance) P-C4' energy: -38.805
flat angles C4'-P-C4' energy: -33.481
flat angles P-C4'-P energy: -28.100
tors. eta vs tors. theta energy: -52.576
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -641.150584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.150584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.168946 (E_RNA)
where:
Base-Base interactions energy: -461.844
where: short stacking energy: -186.803
Base-Backbone interact. energy: -0.728
local terms energy: -179.596686
where:
bonds (distance) C4'-P energy: -33.265
bonds (distance) P-C4' energy: -30.621
flat angles C4'-P-C4' energy: -39.032
flat angles P-C4'-P energy: -31.041
tors. eta vs tors. theta energy: -45.638
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -643.728804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.728804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.183506 (E_RNA)
where:
Base-Base interactions energy: -466.083
where: short stacking energy: -194.841
Base-Backbone interact. energy: -0.218
local terms energy: -177.882410
where:
bonds (distance) C4'-P energy: -32.461
bonds (distance) P-C4' energy: -37.669
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -23.781
tors. eta vs tors. theta energy: -52.547
Dist. restrs. and SS energy: 0.455 (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: 269
Temperature: 1.250000
Total energy: -638.642773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.642773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.118194 (E_RNA)
where:
Base-Base interactions energy: -463.836
where: short stacking energy: -189.893
Base-Backbone interact. energy: 1.478
local terms energy: -176.760470
where:
bonds (distance) C4'-P energy: -25.737
bonds (distance) P-C4' energy: -37.567
flat angles C4'-P-C4' energy: -34.473
flat angles P-C4'-P energy: -26.712
tors. eta vs tors. theta energy: -52.270
Dist. restrs. and SS energy: 0.475 (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: 6
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -604.056141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.056141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.751700 (E_RNA)
where:
Base-Base interactions energy: -434.735
where: short stacking energy: -176.200
Base-Backbone interact. energy: -1.372
local terms energy: -168.644595
where:
bonds (distance) C4'-P energy: -36.186
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -37.814
flat angles P-C4'-P energy: -24.182
tors. eta vs tors. theta energy: -45.425
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -608.326801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.326801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.766588 (E_RNA)
where:
Base-Base interactions energy: -445.377
where: short stacking energy: -176.168
Base-Backbone interact. energy: -0.559
local terms energy: -162.831044
where:
bonds (distance) C4'-P energy: -34.014
bonds (distance) P-C4' energy: -24.624
flat angles C4'-P-C4' energy: -31.087
flat angles P-C4'-P energy: -27.439
tors. eta vs tors. theta energy: -45.667
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -735.260606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.260606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.463203 (E_RNA)
where:
Base-Base interactions energy: -526.907
where: short stacking energy: -220.468
Base-Backbone interact. energy: -1.344
local terms energy: -207.212043
where:
bonds (distance) C4'-P energy: -35.212
bonds (distance) P-C4' energy: -35.757
flat angles C4'-P-C4' energy: -43.147
flat angles P-C4'-P energy: -31.572
tors. eta vs tors. theta energy: -61.525
Dist. restrs. and SS energy: 0.203 (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: 5
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -688.921581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.921581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.116533 (E_RNA)
where:
Base-Base interactions energy: -484.191
where: short stacking energy: -200.718
Base-Backbone interact. energy: -0.011
local terms energy: -204.914296
where:
bonds (distance) C4'-P energy: -43.553
bonds (distance) P-C4' energy: -30.421
flat angles C4'-P-C4' energy: -44.275
flat angles P-C4'-P energy: -30.873
tors. eta vs tors. theta energy: -55.792
Dist. restrs. and SS energy: 0.195 (S_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: 270
Temperature: 1.000000
Total energy: -676.758786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.758786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.835300 (E_RNA)
where:
Base-Base interactions energy: -488.113
where: short stacking energy: -198.955
Base-Backbone interact. energy: -0.355
local terms energy: -188.367465
where:
bonds (distance) C4'-P energy: -31.980
bonds (distance) P-C4' energy: -33.735
flat angles C4'-P-C4' energy: -39.485
flat angles P-C4'-P energy: -28.950
tors. eta vs tors. theta energy: -54.216
Dist. restrs. and SS energy: 0.077 (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: 1
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -667.234133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.234133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.427577 (E_RNA)
where:
Base-Base interactions energy: -471.839
where: short stacking energy: -187.402
Base-Backbone interact. energy: -0.088
local terms energy: -195.500449
where:
bonds (distance) C4'-P energy: -41.451
bonds (distance) P-C4' energy: -39.187
flat angles C4'-P-C4' energy: -40.014
flat angles P-C4'-P energy: -22.408
tors. eta vs tors. theta energy: -52.441
Dist. restrs. and SS energy: 0.193 (S_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: 270
Temperature: 1.100000
Total energy: -684.888917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.888917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.253531 (E_RNA)
where:
Base-Base interactions energy: -485.201
where: short stacking energy: -196.341
Base-Backbone interact. energy: -0.783
local terms energy: -199.269621
where:
bonds (distance) C4'-P energy: -39.658
bonds (distance) P-C4' energy: -37.697
flat angles C4'-P-C4' energy: -38.228
flat angles P-C4'-P energy: -29.518
tors. eta vs tors. theta energy: -54.168
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -654.860265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.860265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.110547 (E_RNA)
where:
Base-Base interactions energy: -488.190
where: short stacking energy: -196.974
Base-Backbone interact. energy: -0.386
local terms energy: -166.534155
where:
bonds (distance) C4'-P energy: -24.506
bonds (distance) P-C4' energy: -32.662
flat angles C4'-P-C4' energy: -39.491
flat angles P-C4'-P energy: -19.252
tors. eta vs tors. theta energy: -50.623
Dist. restrs. and SS energy: 0.250 (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: 8
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -628.454362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.454362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.967271 (E_RNA)
where:
Base-Base interactions energy: -451.737
where: short stacking energy: -185.730
Base-Backbone interact. energy: 1.274
local terms energy: -178.504493
where:
bonds (distance) C4'-P energy: -35.830
bonds (distance) P-C4' energy: -32.857
flat angles C4'-P-C4' energy: -39.150
flat angles P-C4'-P energy: -23.524
tors. eta vs tors. theta energy: -47.143
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -620.872166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.872166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.287425 (E_RNA)
where:
Base-Base interactions energy: -448.773
where: short stacking energy: -183.405
Base-Backbone interact. energy: -1.343
local terms energy: -171.172206
where:
bonds (distance) C4'-P energy: -36.440
bonds (distance) P-C4' energy: -31.098
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -25.390
tors. eta vs tors. theta energy: -45.403
Dist. restrs. and SS energy: 0.415 (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: 6
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -612.738025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.738025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.213317 (E_RNA)
where:
Base-Base interactions energy: -452.291
where: short stacking energy: -188.969
Base-Backbone interact. energy: -1.487
local terms energy: -159.435547
where:
bonds (distance) C4'-P energy: -30.584
bonds (distance) P-C4' energy: -28.795
flat angles C4'-P-C4' energy: -28.665
flat angles P-C4'-P energy: -25.202
tors. eta vs tors. theta energy: -46.190
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -581.771670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.771670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.218795 (E_RNA)
where:
Base-Base interactions energy: -427.424
where: short stacking energy: -163.009
Base-Backbone interact. energy: 1.948
local terms energy: -158.742918
where:
bonds (distance) C4'-P energy: -22.155
bonds (distance) P-C4' energy: -36.510
flat angles C4'-P-C4' energy: -27.371
flat angles P-C4'-P energy: -28.499
tors. eta vs tors. theta energy: -44.209
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -729.492192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.492192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.726550 (E_RNA)
where:
Base-Base interactions energy: -519.873
where: short stacking energy: -211.181
Base-Backbone interact. energy: 0.029
local terms energy: -209.881972
where:
bonds (distance) C4'-P energy: -32.792
bonds (distance) P-C4' energy: -43.833
flat angles C4'-P-C4' energy: -40.642
flat angles P-C4'-P energy: -30.905
tors. eta vs tors. theta energy: -61.710
Dist. restrs. and SS energy: 0.234 (S_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: 271
Temperature: 0.950000
Total energy: -701.113557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.113557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.318103 (E_RNA)
where:
Base-Base interactions energy: -492.239
where: short stacking energy: -213.177
Base-Backbone interact. energy: -1.600
local terms energy: -207.478290
where:
bonds (distance) C4'-P energy: -38.096
bonds (distance) P-C4' energy: -38.873
flat angles C4'-P-C4' energy: -42.442
flat angles P-C4'-P energy: -27.235
tors. eta vs tors. theta energy: -60.832
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -692.093814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.093814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.175779 (E_RNA)
where:
Base-Base interactions energy: -500.206
where: short stacking energy: -204.411
Base-Backbone interact. energy: -0.625
local terms energy: -191.344411
where:
bonds (distance) C4'-P energy: -42.559
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -40.266
flat angles P-C4'-P energy: -27.756
tors. eta vs tors. theta energy: -53.789
Dist. restrs. and SS energy: 0.082 (S_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: 271
Temperature: 1.050000
Total energy: -679.724068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.724068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.385576 (E_RNA)
where:
Base-Base interactions energy: -491.793
where: short stacking energy: -196.362
Base-Backbone interact. energy: 0.883
local terms energy: -189.476326
where:
bonds (distance) C4'-P energy: -38.886
bonds (distance) P-C4' energy: -34.069
flat angles C4'-P-C4' energy: -37.518
flat angles P-C4'-P energy: -24.231
tors. eta vs tors. theta energy: -54.773
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -662.406209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.406209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.808788 (E_RNA)
where:
Base-Base interactions energy: -479.588
where: short stacking energy: -192.570
Base-Backbone interact. energy: -0.499
local terms energy: -182.721657
where:
bonds (distance) C4'-P energy: -29.840
bonds (distance) P-C4' energy: -37.727
flat angles C4'-P-C4' energy: -36.385
flat angles P-C4'-P energy: -24.701
tors. eta vs tors. theta energy: -54.068
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -653.557301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.557301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.020244 (E_RNA)
where:
Base-Base interactions energy: -463.029
where: short stacking energy: -193.135
Base-Backbone interact. energy: -0.937
local terms energy: -190.054265
where:
bonds (distance) C4'-P energy: -37.158
bonds (distance) P-C4' energy: -41.458
flat angles C4'-P-C4' energy: -35.508
flat angles P-C4'-P energy: -24.794
tors. eta vs tors. theta energy: -51.137
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -636.267691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.267691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.571024 (E_RNA)
where:
Base-Base interactions energy: -465.858
where: short stacking energy: -187.364
Base-Backbone interact. energy: -0.576
local terms energy: -170.136668
where:
bonds (distance) C4'-P energy: -27.979
bonds (distance) P-C4' energy: -28.863
flat angles C4'-P-C4' energy: -40.862
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -49.551
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -636.381799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.381799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.197454 (E_RNA)
where:
Base-Base interactions energy: -451.776
where: short stacking energy: -179.359
Base-Backbone interact. energy: -0.993
local terms energy: -184.428633
where:
bonds (distance) C4'-P energy: -25.532
bonds (distance) P-C4' energy: -36.570
flat angles C4'-P-C4' energy: -39.259
flat angles P-C4'-P energy: -26.868
tors. eta vs tors. theta energy: -56.200
Dist. restrs. and SS energy: 0.816 (S_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: 271
Temperature: 1.300000
Total energy: -630.211959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.211959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.667473 (E_RNA)
where:
Base-Base interactions energy: -462.145
where: short stacking energy: -190.434
Base-Backbone interact. energy: -0.242
local terms energy: -168.280473
where:
bonds (distance) C4'-P energy: -27.643
bonds (distance) P-C4' energy: -34.186
flat angles C4'-P-C4' energy: -33.201
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -47.868
Dist. restrs. and SS energy: 0.456 (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: 7
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -593.021745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.021745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.965728 (E_RNA)
where:
Base-Base interactions energy: -442.271
where: short stacking energy: -170.256
Base-Backbone interact. energy: -0.265
local terms energy: -152.429489
where:
bonds (distance) C4'-P energy: -21.658
bonds (distance) P-C4' energy: -22.996
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -23.633
tors. eta vs tors. theta energy: -50.892
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: 1, replica: 4
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -705.875954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.875954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.301398 (E_RNA)
where:
Base-Base interactions energy: -500.005
where: short stacking energy: -217.196
Base-Backbone interact. energy: -1.003
local terms energy: -205.292887
where:
bonds (distance) C4'-P energy: -35.770
bonds (distance) P-C4' energy: -37.878
flat angles C4'-P-C4' energy: -44.307
flat angles P-C4'-P energy: -32.534
tors. eta vs tors. theta energy: -54.803
Dist. restrs. and SS energy: 0.425 (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: 9
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -712.280096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.280096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.353469 (E_RNA)
where:
Base-Base interactions energy: -507.191
where: short stacking energy: -223.569
Base-Backbone interact. energy: 0.017
local terms energy: -205.179477
where:
bonds (distance) C4'-P energy: -36.230
bonds (distance) P-C4' energy: -36.634
flat angles C4'-P-C4' energy: -43.154
flat angles P-C4'-P energy: -27.344
tors. eta vs tors. theta energy: -61.818
Dist. restrs. and SS energy: 0.073 (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: 3
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -682.844529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.844529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.918464 (E_RNA)
where:
Base-Base interactions energy: -497.437
where: short stacking energy: -201.578
Base-Backbone interact. energy: -1.002
local terms energy: -184.479502
where:
bonds (distance) C4'-P energy: -31.764
bonds (distance) P-C4' energy: -38.389
flat angles C4'-P-C4' energy: -40.325
flat angles P-C4'-P energy: -24.631
tors. eta vs tors. theta energy: -49.370
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -680.656975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.656975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.325916 (E_RNA)
where:
Base-Base interactions energy: -464.303
where: short stacking energy: -200.176
Base-Backbone interact. energy: -0.638
local terms energy: -216.384849
where:
bonds (distance) C4'-P energy: -39.919
bonds (distance) P-C4' energy: -36.489
flat angles C4'-P-C4' energy: -48.392
flat angles P-C4'-P energy: -32.379
tors. eta vs tors. theta energy: -59.206
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -672.799524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.799524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.036829 (E_RNA)
where:
Base-Base interactions energy: -473.031
where: short stacking energy: -189.423
Base-Backbone interact. energy: -2.034
local terms energy: -197.971633
where:
bonds (distance) C4'-P energy: -35.183
bonds (distance) P-C4' energy: -40.550
flat angles C4'-P-C4' energy: -41.371
flat angles P-C4'-P energy: -27.343
tors. eta vs tors. theta energy: -53.526
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -659.377461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.377461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.461638 (E_RNA)
where:
Base-Base interactions energy: -464.791
where: short stacking energy: -183.763
Base-Backbone interact. energy: -0.780
local terms energy: -193.890098
where:
bonds (distance) C4'-P energy: -37.855
bonds (distance) P-C4' energy: -31.657
flat angles C4'-P-C4' energy: -40.594
flat angles P-C4'-P energy: -32.170
tors. eta vs tors. theta energy: -51.614
Dist. restrs. and SS energy: 0.084 (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: 2
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -629.982647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.982647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.508768 (E_RNA)
where:
Base-Base interactions energy: -461.838
where: short stacking energy: -179.207
Base-Backbone interact. energy: -0.849
local terms energy: -167.822579
where:
bonds (distance) C4'-P energy: -28.924
bonds (distance) P-C4' energy: -31.320
flat angles C4'-P-C4' energy: -36.517
flat angles P-C4'-P energy: -21.416
tors. eta vs tors. theta energy: -49.645
Dist. restrs. and SS energy: 0.526 (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: 272
Temperature: 1.250000
Total energy: -653.166201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.166201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.284168 (E_RNA)
where:
Base-Base interactions energy: -475.779
where: short stacking energy: -187.915
Base-Backbone interact. energy: -1.158
local terms energy: -176.347579
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -31.249
flat angles C4'-P-C4' energy: -35.166
flat angles P-C4'-P energy: -33.812
tors. eta vs tors. theta energy: -48.218
Dist. restrs. and SS energy: 0.118 (S_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: 272
Temperature: 1.300000
Total energy: -638.890049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.890049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.359719 (E_RNA)
where:
Base-Base interactions energy: -449.577
where: short stacking energy: -182.657
Base-Backbone interact. energy: -0.380
local terms energy: -189.401942
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -35.845
flat angles C4'-P-C4' energy: -39.484
flat angles P-C4'-P energy: -29.048
tors. eta vs tors. theta energy: -56.432
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -600.760715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.760715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.213377 (E_RNA)
where:
Base-Base interactions energy: -426.868
where: short stacking energy: -168.600
Base-Backbone interact. energy: -0.409
local terms energy: -174.936301
where:
bonds (distance) C4'-P energy: -31.961
bonds (distance) P-C4' energy: -29.914
flat angles C4'-P-C4' energy: -37.726
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -53.724
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: 1, replica: 4
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -712.657257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.657257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.097534 (E_RNA)
where:
Base-Base interactions energy: -504.333
where: short stacking energy: -207.257
Base-Backbone interact. energy: -0.212
local terms energy: -208.552186
where:
bonds (distance) C4'-P energy: -39.703
bonds (distance) P-C4' energy: -41.538
flat angles C4'-P-C4' energy: -41.720
flat angles P-C4'-P energy: -30.043
tors. eta vs tors. theta energy: -55.548
Dist. restrs. and SS energy: 0.440 (S_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: 273
Temperature: 0.950000
Total energy: -714.842037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.842037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.318384 (E_RNA)
where:
Base-Base interactions energy: -497.212
where: short stacking energy: -216.621
Base-Backbone interact. energy: -0.703
local terms energy: -217.403667
where:
bonds (distance) C4'-P energy: -39.853
bonds (distance) P-C4' energy: -39.399
flat angles C4'-P-C4' energy: -47.810
flat angles P-C4'-P energy: -31.044
tors. eta vs tors. theta energy: -59.298
Dist. restrs. and SS energy: 0.476 (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: 9
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -693.885334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.885334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.503387 (E_RNA)
where:
Base-Base interactions energy: -480.346
where: short stacking energy: -206.161
Base-Backbone interact. energy: -0.185
local terms energy: -213.972217
where:
bonds (distance) C4'-P energy: -38.122
bonds (distance) P-C4' energy: -34.401
flat angles C4'-P-C4' energy: -44.331
flat angles P-C4'-P energy: -35.793
tors. eta vs tors. theta energy: -61.326
Dist. restrs. and SS energy: 0.618 (S_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: 273
Temperature: 1.050000
Total energy: -662.322137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.322137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.869116 (E_RNA)
where:
Base-Base interactions energy: -476.482
where: short stacking energy: -204.338
Base-Backbone interact. energy: -0.735
local terms energy: -185.652031
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -32.320
flat angles C4'-P-C4' energy: -44.478
flat angles P-C4'-P energy: -29.043
tors. eta vs tors. theta energy: -54.014
Dist. restrs. and SS energy: 0.547 (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: 5
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -668.900750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.900750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.146546 (E_RNA)
where:
Base-Base interactions energy: -463.842
where: short stacking energy: -201.665
Base-Backbone interact. energy: -1.466
local terms energy: -203.838244
where:
bonds (distance) C4'-P energy: -37.161
bonds (distance) P-C4' energy: -36.066
flat angles C4'-P-C4' energy: -40.507
flat angles P-C4'-P energy: -33.004
tors. eta vs tors. theta energy: -57.101
Dist. restrs. and SS energy: 0.246 (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: 8
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -637.913402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.913402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.782137 (E_RNA)
where:
Base-Base interactions energy: -466.650
where: short stacking energy: -194.780
Base-Backbone interact. energy: -0.062
local terms energy: -172.070085
where:
bonds (distance) C4'-P energy: -24.313
bonds (distance) P-C4' energy: -30.312
flat angles C4'-P-C4' energy: -35.906
flat angles P-C4'-P energy: -23.769
tors. eta vs tors. theta energy: -57.769
Dist. restrs. and SS energy: 0.869 (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: 2
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -639.036696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.036696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.199416 (E_RNA)
where:
Base-Base interactions energy: -455.547
where: short stacking energy: -187.540
Base-Backbone interact. energy: -0.333
local terms energy: -184.319669
where:
bonds (distance) C4'-P energy: -34.325
bonds (distance) P-C4' energy: -32.196
flat angles C4'-P-C4' energy: -38.822
flat angles P-C4'-P energy: -26.629
tors. eta vs tors. theta energy: -52.348
Dist. restrs. and SS energy: 1.163 (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: 10
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -634.010586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.010586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.256305 (E_RNA)
where:
Base-Base interactions energy: -453.097
where: short stacking energy: -182.017
Base-Backbone interact. energy: -0.877
local terms energy: -180.281990
where:
bonds (distance) C4'-P energy: -24.432
bonds (distance) P-C4' energy: -39.222
flat angles C4'-P-C4' energy: -37.391
flat angles P-C4'-P energy: -29.469
tors. eta vs tors. theta energy: -49.768
Dist. restrs. and SS energy: 0.246 (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: 273
Temperature: 1.300000
Total energy: -611.820615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.820615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.648010 (E_RNA)
where:
Base-Base interactions energy: -449.522
where: short stacking energy: -174.638
Base-Backbone interact. energy: 0.236
local terms energy: -163.361957
where:
bonds (distance) C4'-P energy: -19.082
bonds (distance) P-C4' energy: -34.807
flat angles C4'-P-C4' energy: -35.898
flat angles P-C4'-P energy: -25.681
tors. eta vs tors. theta energy: -47.894
Dist. restrs. and SS energy: 0.827 (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: 7
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -572.228348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.228348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.965306 (E_RNA)
where:
Base-Base interactions energy: -408.195
where: short stacking energy: -176.733
Base-Backbone interact. energy: -0.020
local terms energy: -165.751214
where:
bonds (distance) C4'-P energy: -30.466
bonds (distance) P-C4' energy: -26.037
flat angles C4'-P-C4' energy: -37.664
flat angles P-C4'-P energy: -25.216
tors. eta vs tors. theta energy: -46.368
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -731.811642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.811642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.180173 (E_RNA)
where:
Base-Base interactions energy: -519.544
where: short stacking energy: -225.821
Base-Backbone interact. energy: -0.004
local terms energy: -212.632760
where:
bonds (distance) C4'-P energy: -31.979
bonds (distance) P-C4' energy: -37.669
flat angles C4'-P-C4' energy: -46.897
flat angles P-C4'-P energy: -34.549
tors. eta vs tors. theta energy: -61.538
Dist. restrs. and SS energy: 0.369 (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: 3
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -702.174937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.174937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.636790 (E_RNA)
where:
Base-Base interactions energy: -495.912
where: short stacking energy: -208.674
Base-Backbone interact. energy: -1.624
local terms energy: -205.101340
where:
bonds (distance) C4'-P energy: -37.784
bonds (distance) P-C4' energy: -39.997
flat angles C4'-P-C4' energy: -41.374
flat angles P-C4'-P energy: -30.342
tors. eta vs tors. theta energy: -55.604
Dist. restrs. and SS energy: 0.462 (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: 1
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -668.452802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.452802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.959305 (E_RNA)
where:
Base-Base interactions energy: -479.665
where: short stacking energy: -201.264
Base-Backbone interact. energy: 0.257
local terms energy: -189.550659
where:
bonds (distance) C4'-P energy: -29.979
bonds (distance) P-C4' energy: -41.370
flat angles C4'-P-C4' energy: -34.129
flat angles P-C4'-P energy: -31.289
tors. eta vs tors. theta energy: -52.785
Dist. restrs. and SS energy: 0.507 (S_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: -686.780983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.780983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.835054 (E_RNA)
where:
Base-Base interactions energy: -489.313
where: short stacking energy: -205.090
Base-Backbone interact. energy: -0.019
local terms energy: -197.502554
where:
bonds (distance) C4'-P energy: -33.840
bonds (distance) P-C4' energy: -34.084
flat angles C4'-P-C4' energy: -44.017
flat angles P-C4'-P energy: -31.962
tors. eta vs tors. theta energy: -53.600
Dist. restrs. and SS energy: 0.054 (S_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: 274
Temperature: 1.100000
Total energy: -660.007977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.007977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.367925 (E_RNA)
where:
Base-Base interactions energy: -478.936
where: short stacking energy: -195.995
Base-Backbone interact. energy: -0.242
local terms energy: -181.190449
where:
bonds (distance) C4'-P energy: -33.617
bonds (distance) P-C4' energy: -34.804
flat angles C4'-P-C4' energy: -32.840
flat angles P-C4'-P energy: -25.261
tors. eta vs tors. theta energy: -54.668
Dist. restrs. and SS energy: 0.360 (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: 5
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -646.562633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.562633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.692004 (E_RNA)
where:
Base-Base interactions energy: -458.172
where: short stacking energy: -181.831
Base-Backbone interact. energy: -0.584
local terms energy: -187.936795
where:
bonds (distance) C4'-P energy: -38.914
bonds (distance) P-C4' energy: -30.734
flat angles C4'-P-C4' energy: -40.721
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -53.863
Dist. restrs. and SS energy: 0.129 (S_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: 274
Temperature: 1.200000
Total energy: -641.815332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.815332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.375022 (E_RNA)
where:
Base-Base interactions energy: -465.850
where: short stacking energy: -182.655
Base-Backbone interact. energy: -1.029
local terms energy: -175.495487
where:
bonds (distance) C4'-P energy: -31.078
bonds (distance) P-C4' energy: -31.838
flat angles C4'-P-C4' energy: -37.633
flat angles P-C4'-P energy: -24.263
tors. eta vs tors. theta energy: -50.684
Dist. restrs. and SS energy: 0.560 (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: 274
Temperature: 1.250000
Total energy: -650.218450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.218450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.581779 (E_RNA)
where:
Base-Base interactions energy: -466.364
where: short stacking energy: -193.979
Base-Backbone interact. energy: -0.230
local terms energy: -183.987753
where:
bonds (distance) C4'-P energy: -33.048
bonds (distance) P-C4' energy: -30.496
flat angles C4'-P-C4' energy: -41.458
flat angles P-C4'-P energy: -30.403
tors. eta vs tors. theta energy: -48.583
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -594.703141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.703141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.834125 (E_RNA)
where:
Base-Base interactions energy: -420.962
where: short stacking energy: -180.335
Base-Backbone interact. energy: -0.571
local terms energy: -174.301043
where:
bonds (distance) C4'-P energy: -30.976
bonds (distance) P-C4' energy: -34.275
flat angles C4'-P-C4' energy: -37.853
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -45.666
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -607.408379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.408379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.810375 (E_RNA)
where:
Base-Base interactions energy: -444.881
where: short stacking energy: -187.112
Base-Backbone interact. energy: 0.639
local terms energy: -163.568307
where:
bonds (distance) C4'-P energy: -22.921
bonds (distance) P-C4' energy: -30.841
flat angles C4'-P-C4' energy: -36.446
flat angles P-C4'-P energy: -25.424
tors. eta vs tors. theta energy: -47.936
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -730.461812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.461812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.659869 (E_RNA)
where:
Base-Base interactions energy: -507.470
where: short stacking energy: -215.566
Base-Backbone interact. energy: 0.219
local terms energy: -223.408699
where:
bonds (distance) C4'-P energy: -42.348
bonds (distance) P-C4' energy: -37.231
flat angles C4'-P-C4' energy: -47.162
flat angles P-C4'-P energy: -33.597
tors. eta vs tors. theta energy: -63.071
Dist. restrs. and SS energy: 0.198 (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: 3
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -701.886452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.886452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.206630 (E_RNA)
where:
Base-Base interactions energy: -496.824
where: short stacking energy: -203.577
Base-Backbone interact. energy: -1.107
local terms energy: -204.275973
where:
bonds (distance) C4'-P energy: -38.951
bonds (distance) P-C4' energy: -41.647
flat angles C4'-P-C4' energy: -40.682
flat angles P-C4'-P energy: -28.097
tors. eta vs tors. theta energy: -54.899
Dist. restrs. and SS energy: 0.320 (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: 1
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -682.994403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.994403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.423781 (E_RNA)
where:
Base-Base interactions energy: -482.948
where: short stacking energy: -202.014
Base-Backbone interact. energy: -0.396
local terms energy: -200.079511
where:
bonds (distance) C4'-P energy: -33.651
bonds (distance) P-C4' energy: -41.508
flat angles C4'-P-C4' energy: -45.426
flat angles P-C4'-P energy: -21.746
tors. eta vs tors. theta energy: -57.749
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -674.646498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.646498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.805613 (E_RNA)
where:
Base-Base interactions energy: -484.626
where: short stacking energy: -203.580
Base-Backbone interact. energy: -0.897
local terms energy: -189.282445
where:
bonds (distance) C4'-P energy: -32.024
bonds (distance) P-C4' energy: -30.425
flat angles C4'-P-C4' energy: -38.112
flat angles P-C4'-P energy: -29.518
tors. eta vs tors. theta energy: -59.204
Dist. restrs. and SS energy: 0.159 (S_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: 275
Temperature: 1.100000
Total energy: -671.213506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.213506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.704637 (E_RNA)
where:
Base-Base interactions energy: -478.135
where: short stacking energy: -206.323
Base-Backbone interact. energy: -0.061
local terms energy: -193.508084
where:
bonds (distance) C4'-P energy: -32.299
bonds (distance) P-C4' energy: -29.346
flat angles C4'-P-C4' energy: -41.226
flat angles P-C4'-P energy: -32.468
tors. eta vs tors. theta energy: -58.168
Dist. restrs. and SS energy: 0.491 (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: 10
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -647.926566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.926566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.444297 (E_RNA)
where:
Base-Base interactions energy: -463.762
where: short stacking energy: -187.425
Base-Backbone interact. energy: -0.329
local terms energy: -184.353318
where:
bonds (distance) C4'-P energy: -39.065
bonds (distance) P-C4' energy: -34.979
flat angles C4'-P-C4' energy: -34.978
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -53.491
Dist. restrs. and SS energy: 0.518 (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: 5
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -631.256940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.256940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.710750 (E_RNA)
where:
Base-Base interactions energy: -454.458
where: short stacking energy: -184.643
Base-Backbone interact. energy: -0.264
local terms energy: -176.988487
where:
bonds (distance) C4'-P energy: -30.284
bonds (distance) P-C4' energy: -34.309
flat angles C4'-P-C4' energy: -37.373
flat angles P-C4'-P energy: -26.947
tors. eta vs tors. theta energy: -48.076
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -622.392034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.392034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.694435 (E_RNA)
where:
Base-Base interactions energy: -445.094
where: short stacking energy: -175.372
Base-Backbone interact. energy: -0.550
local terms energy: -177.050828
where:
bonds (distance) C4'-P energy: -34.291
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -38.154
flat angles P-C4'-P energy: -30.880
tors. eta vs tors. theta energy: -45.619
Dist. restrs. and SS energy: 0.302 (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: 2
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -617.273043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.273043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.540048 (E_RNA)
where:
Base-Base interactions energy: -445.466
where: short stacking energy: -184.612
Base-Backbone interact. energy: -1.265
local terms energy: -170.808936
where:
bonds (distance) C4'-P energy: -28.761
bonds (distance) P-C4' energy: -32.480
flat angles C4'-P-C4' energy: -37.198
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -49.128
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -598.409896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.409896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.216477 (E_RNA)
where:
Base-Base interactions energy: -427.886
where: short stacking energy: -166.573
Base-Backbone interact. energy: -0.133
local terms energy: -171.196758
where:
bonds (distance) C4'-P energy: -20.565
bonds (distance) P-C4' energy: -35.176
flat angles C4'-P-C4' energy: -40.057
flat angles P-C4'-P energy: -24.253
tors. eta vs tors. theta energy: -51.147
Dist. restrs. and SS energy: 0.807 (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: 3
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -711.357850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.357850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.563903 (E_RNA)
where:
Base-Base interactions energy: -504.724
where: short stacking energy: -216.275
Base-Backbone interact. energy: -1.081
local terms energy: -205.759227
where:
bonds (distance) C4'-P energy: -31.535
bonds (distance) P-C4' energy: -40.539
flat angles C4'-P-C4' energy: -39.413
flat angles P-C4'-P energy: -32.894
tors. eta vs tors. theta energy: -61.378
Dist. restrs. and SS energy: 0.206 (S_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: 276
Temperature: 0.950000
Total energy: -702.123569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.123569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.327893 (E_RNA)
where:
Base-Base interactions energy: -505.368
where: short stacking energy: -217.704
Base-Backbone interact. energy: -0.157
local terms energy: -196.802423
where:
bonds (distance) C4'-P energy: -28.910
bonds (distance) P-C4' energy: -32.388
flat angles C4'-P-C4' energy: -44.961
flat angles P-C4'-P energy: -30.913
tors. eta vs tors. theta energy: -59.630
Dist. restrs. and SS energy: 0.204 (S_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: 276
Temperature: 1.000000
Total energy: -701.835881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.835881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.959303 (E_RNA)
where:
Base-Base interactions energy: -508.716
where: short stacking energy: -203.892
Base-Backbone interact. energy: -0.754
local terms energy: -192.488952
where:
bonds (distance) C4'-P energy: -36.421
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -42.347
flat angles P-C4'-P energy: -25.618
tors. eta vs tors. theta energy: -54.676
Dist. restrs. and SS energy: 0.123 (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: 1
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -671.467889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.467889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.993374 (E_RNA)
where:
Base-Base interactions energy: -467.282
where: short stacking energy: -193.229
Base-Backbone interact. energy: -1.050
local terms energy: -203.660812
where:
bonds (distance) C4'-P energy: -37.074
bonds (distance) P-C4' energy: -41.420
flat angles C4'-P-C4' energy: -46.042
flat angles P-C4'-P energy: -29.492
tors. eta vs tors. theta energy: -49.633
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -656.484047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.484047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.127180 (E_RNA)
where:
Base-Base interactions energy: -470.258
where: short stacking energy: -193.606
Base-Backbone interact. energy: -0.251
local terms energy: -186.617903
where:
bonds (distance) C4'-P energy: -35.556
bonds (distance) P-C4' energy: -35.866
flat angles C4'-P-C4' energy: -35.613
flat angles P-C4'-P energy: -24.754
tors. eta vs tors. theta energy: -54.829
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -638.098893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.098893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.616174 (E_RNA)
where:
Base-Base interactions energy: -457.630
where: short stacking energy: -181.764
Base-Backbone interact. energy: -1.356
local terms energy: -179.630695
where:
bonds (distance) C4'-P energy: -30.055
bonds (distance) P-C4' energy: -35.537
flat angles C4'-P-C4' energy: -34.341
flat angles P-C4'-P energy: -28.867
tors. eta vs tors. theta energy: -50.831
Dist. restrs. and SS energy: 0.517 (S_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: 276
Temperature: 1.200000
Total energy: -633.633583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.633583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.185988 (E_RNA)
where:
Base-Base interactions energy: -454.326
where: short stacking energy: -198.239
Base-Backbone interact. energy: -0.532
local terms energy: -179.328493
where:
bonds (distance) C4'-P energy: -32.084
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -44.125
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -51.190
Dist. restrs. and SS energy: 0.552 (S_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: 276
Temperature: 1.250000
Total energy: -614.083181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.083181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.391343 (E_RNA)
where:
Base-Base interactions energy: -437.845
where: short stacking energy: -177.042
Base-Backbone interact. energy: -0.393
local terms energy: -176.153227
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -33.497
flat angles C4'-P-C4' energy: -33.025
flat angles P-C4'-P energy: -29.279
tors. eta vs tors. theta energy: -53.400
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -618.145196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.145196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.330239 (E_RNA)
where:
Base-Base interactions energy: -450.954
where: short stacking energy: -183.880
Base-Backbone interact. energy: -0.065
local terms energy: -167.311312
where:
bonds (distance) C4'-P energy: -34.467
bonds (distance) P-C4' energy: -28.422
flat angles C4'-P-C4' energy: -34.072
flat angles P-C4'-P energy: -20.656
tors. eta vs tors. theta energy: -49.694
Dist. restrs. and SS energy: 0.185 (S_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: -587.294322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.294322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.291330 (E_RNA)
where:
Base-Base interactions energy: -435.680
where: short stacking energy: -175.549
Base-Backbone interact. energy: -0.426
local terms energy: -152.185439
where:
bonds (distance) C4'-P energy: -33.219
bonds (distance) P-C4' energy: -23.629
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -17.329
tors. eta vs tors. theta energy: -44.943
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -725.267148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.267148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.376726 (E_RNA)
where:
Base-Base interactions energy: -522.529
where: short stacking energy: -220.193
Base-Backbone interact. energy: -0.614
local terms energy: -202.233966
where:
bonds (distance) C4'-P energy: -35.068
bonds (distance) P-C4' energy: -35.234
flat angles C4'-P-C4' energy: -44.520
flat angles P-C4'-P energy: -27.190
tors. eta vs tors. theta energy: -60.222
Dist. restrs. and SS energy: 0.110 (S_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: 277
Temperature: 0.950000
Total energy: -703.300791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.300791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.440838 (E_RNA)
where:
Base-Base interactions energy: -494.778
where: short stacking energy: -202.039
Base-Backbone interact. energy: -0.646
local terms energy: -208.016852
where:
bonds (distance) C4'-P energy: -39.521
bonds (distance) P-C4' energy: -40.377
flat angles C4'-P-C4' energy: -42.858
flat angles P-C4'-P energy: -26.416
tors. eta vs tors. theta energy: -58.846
Dist. restrs. and SS energy: 0.140 (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: 4
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -682.876468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.876468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.232611 (E_RNA)
where:
Base-Base interactions energy: -479.971
where: short stacking energy: -203.902
Base-Backbone interact. energy: -0.734
local terms energy: -202.527816
where:
bonds (distance) C4'-P energy: -40.350
bonds (distance) P-C4' energy: -38.872
flat angles C4'-P-C4' energy: -40.930
flat angles P-C4'-P energy: -27.443
tors. eta vs tors. theta energy: -54.932
Dist. restrs. and SS energy: 0.356 (S_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: 277
Temperature: 1.050000
Total energy: -676.765781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.765781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.103490 (E_RNA)
where:
Base-Base interactions energy: -485.516
where: short stacking energy: -197.275
Base-Backbone interact. energy: -0.057
local terms energy: -191.530506
where:
bonds (distance) C4'-P energy: -40.911
bonds (distance) P-C4' energy: -35.310
flat angles C4'-P-C4' energy: -39.759
flat angles P-C4'-P energy: -24.051
tors. eta vs tors. theta energy: -51.500
Dist. restrs. and SS energy: 0.338 (S_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: 277
Temperature: 1.100000
Total energy: -674.317341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.317341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.974974 (E_RNA)
where:
Base-Base interactions energy: -477.834
where: short stacking energy: -192.845
Base-Backbone interact. energy: -0.705
local terms energy: -196.436558
where:
bonds (distance) C4'-P energy: -37.658
bonds (distance) P-C4' energy: -37.195
flat angles C4'-P-C4' energy: -40.293
flat angles P-C4'-P energy: -26.848
tors. eta vs tors. theta energy: -54.442
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -647.362667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.362667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.532077 (E_RNA)
where:
Base-Base interactions energy: -462.277
where: short stacking energy: -189.481
Base-Backbone interact. energy: -0.246
local terms energy: -185.009755
where:
bonds (distance) C4'-P energy: -32.584
bonds (distance) P-C4' energy: -35.863
flat angles C4'-P-C4' energy: -42.909
flat angles P-C4'-P energy: -25.748
tors. eta vs tors. theta energy: -47.907
Dist. restrs. and SS energy: 0.169 (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: 5
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -633.240814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.240814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.020081 (E_RNA)
where:
Base-Base interactions energy: -448.441
where: short stacking energy: -181.872
Base-Backbone interact. energy: -0.842
local terms energy: -184.737113
where:
bonds (distance) C4'-P energy: -32.380
bonds (distance) P-C4' energy: -36.759
flat angles C4'-P-C4' energy: -39.713
flat angles P-C4'-P energy: -24.408
tors. eta vs tors. theta energy: -51.477
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: 8, replica: 6
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -633.404548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.404548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.628042 (E_RNA)
where:
Base-Base interactions energy: -447.091
where: short stacking energy: -180.160
Base-Backbone interact. energy: -0.223
local terms energy: -186.313991
where:
bonds (distance) C4'-P energy: -33.549
bonds (distance) P-C4' energy: -30.160
flat angles C4'-P-C4' energy: -40.550
flat angles P-C4'-P energy: -27.115
tors. eta vs tors. theta energy: -54.940
Dist. restrs. and SS energy: 0.223 (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: 7
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -629.331309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.331309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.775062 (E_RNA)
where:
Base-Base interactions energy: -463.444
where: short stacking energy: -201.791
Base-Backbone interact. energy: 1.055
local terms energy: -167.386644
where:
bonds (distance) C4'-P energy: -33.803
bonds (distance) P-C4' energy: -23.369
flat angles C4'-P-C4' energy: -34.750
flat angles P-C4'-P energy: -21.918
tors. eta vs tors. theta energy: -53.546
Dist. restrs. and SS energy: 0.444 (S_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: -622.341447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.341447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.217746 (E_RNA)
where:
Base-Base interactions energy: -445.295
where: short stacking energy: -193.044
Base-Backbone interact. energy: -0.744
local terms energy: -177.178225
where:
bonds (distance) C4'-P energy: -33.120
bonds (distance) P-C4' energy: -35.599
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -22.762
tors. eta vs tors. theta energy: -55.278
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -720.050453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.050453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.195840 (E_RNA)
where:
Base-Base interactions energy: -511.472
where: short stacking energy: -219.881
Base-Backbone interact. energy: -0.756
local terms energy: -207.968022
where:
bonds (distance) C4'-P energy: -26.816
bonds (distance) P-C4' energy: -37.607
flat angles C4'-P-C4' energy: -46.331
flat angles P-C4'-P energy: -31.156
tors. eta vs tors. theta energy: -66.058
Dist. restrs. and SS energy: 0.145 (S_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: 278
Temperature: 0.950000
Total energy: -690.483436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.483436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.006757 (E_RNA)
where:
Base-Base interactions energy: -484.553
where: short stacking energy: -210.314
Base-Backbone interact. energy: -0.217
local terms energy: -206.237513
where:
bonds (distance) C4'-P energy: -34.468
bonds (distance) P-C4' energy: -38.224
flat angles C4'-P-C4' energy: -44.418
flat angles P-C4'-P energy: -28.082
tors. eta vs tors. theta energy: -61.045
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -688.414897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.414897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.123847 (E_RNA)
where:
Base-Base interactions energy: -490.380
where: short stacking energy: -204.660
Base-Backbone interact. energy: -0.214
local terms energy: -198.529576
where:
bonds (distance) C4'-P energy: -27.341
bonds (distance) P-C4' energy: -42.437
flat angles C4'-P-C4' energy: -43.619
flat angles P-C4'-P energy: -31.123
tors. eta vs tors. theta energy: -54.009
Dist. restrs. and SS energy: 0.709 (S_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: 278
Temperature: 1.050000
Total energy: -688.147407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.147407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.512721 (E_RNA)
where:
Base-Base interactions energy: -498.045
where: short stacking energy: -210.741
Base-Backbone interact. energy: -0.224
local terms energy: -190.243765
where:
bonds (distance) C4'-P energy: -32.050
bonds (distance) P-C4' energy: -36.904
flat angles C4'-P-C4' energy: -35.569
flat angles P-C4'-P energy: -26.988
tors. eta vs tors. theta energy: -58.733
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -672.979173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.979173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.726220 (E_RNA)
where:
Base-Base interactions energy: -491.315
where: short stacking energy: -212.189
Base-Backbone interact. energy: -0.064
local terms energy: -182.347160
where:
bonds (distance) C4'-P energy: -25.375
bonds (distance) P-C4' energy: -31.206
flat angles C4'-P-C4' energy: -40.492
flat angles P-C4'-P energy: -26.375
tors. eta vs tors. theta energy: -58.899
Dist. restrs. and SS energy: 0.747 (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: 8
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -664.745064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.745064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.495597 (E_RNA)
where:
Base-Base interactions energy: -472.014
where: short stacking energy: -197.531
Base-Backbone interact. energy: -0.177
local terms energy: -193.304378
where:
bonds (distance) C4'-P energy: -32.671
bonds (distance) P-C4' energy: -36.056
flat angles C4'-P-C4' energy: -37.096
flat angles P-C4'-P energy: -31.195
tors. eta vs tors. theta energy: -56.288
Dist. restrs. and SS energy: 0.751 (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: 6
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -637.803677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.803677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.434116 (E_RNA)
where:
Base-Base interactions energy: -441.806
where: short stacking energy: -175.706
Base-Backbone interact. energy: -0.312
local terms energy: -196.316579
where:
bonds (distance) C4'-P energy: -32.069
bonds (distance) P-C4' energy: -39.905
flat angles C4'-P-C4' energy: -45.174
flat angles P-C4'-P energy: -29.653
tors. eta vs tors. theta energy: -49.516
Dist. restrs. and SS energy: 0.630 (S_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: 278
Temperature: 1.250000
Total energy: -631.872992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.872992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.522404 (E_RNA)
where:
Base-Base interactions energy: -451.458
where: short stacking energy: -185.271
Base-Backbone interact. energy: -1.094
local terms energy: -179.970155
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -36.748
flat angles C4'-P-C4' energy: -42.792
flat angles P-C4'-P energy: -24.607
tors. eta vs tors. theta energy: -48.251
Dist. restrs. and SS energy: 0.649 (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: 7
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -620.563185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.563185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.020199 (E_RNA)
where:
Base-Base interactions energy: -448.979
where: short stacking energy: -176.420
Base-Backbone interact. energy: 0.071
local terms energy: -172.112612
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -39.124
flat angles C4'-P-C4' energy: -38.266
flat angles P-C4'-P energy: -20.117
tors. eta vs tors. theta energy: -45.236
Dist. restrs. and SS energy: 0.457 (S_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: -596.598076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.598076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.944916 (E_RNA)
where:
Base-Base interactions energy: -425.744
where: short stacking energy: -174.054
Base-Backbone interact. energy: -0.253
local terms energy: -170.948366
where:
bonds (distance) C4'-P energy: -26.276
bonds (distance) P-C4' energy: -33.726
flat angles C4'-P-C4' energy: -41.207
flat angles P-C4'-P energy: -25.216
tors. eta vs tors. theta energy: -44.523
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -718.355188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.355188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.804181 (E_RNA)
where:
Base-Base interactions energy: -507.390
where: short stacking energy: -217.479
Base-Backbone interact. energy: -0.467
local terms energy: -210.947564
where:
bonds (distance) C4'-P energy: -32.802
bonds (distance) P-C4' energy: -43.955
flat angles C4'-P-C4' energy: -41.470
flat angles P-C4'-P energy: -29.242
tors. eta vs tors. theta energy: -63.478
Dist. restrs. and SS energy: 0.449 (S_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: 279
Temperature: 0.950000
Total energy: -695.406328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.406328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.593749 (E_RNA)
where:
Base-Base interactions energy: -497.285
where: short stacking energy: -200.885
Base-Backbone interact. energy: -2.076
local terms energy: -196.233014
where:
bonds (distance) C4'-P energy: -42.675
bonds (distance) P-C4' energy: -31.614
flat angles C4'-P-C4' energy: -38.892
flat angles P-C4'-P energy: -27.682
tors. eta vs tors. theta energy: -55.371
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -690.256290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.256290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.406674 (E_RNA)
where:
Base-Base interactions energy: -492.478
where: short stacking energy: -210.267
Base-Backbone interact. energy: -0.113
local terms energy: -197.815806
where:
bonds (distance) C4'-P energy: -39.597
bonds (distance) P-C4' energy: -34.220
flat angles C4'-P-C4' energy: -43.413
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -57.237
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -668.591245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.591245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.733932 (E_RNA)
where:
Base-Base interactions energy: -471.664
where: short stacking energy: -196.433
Base-Backbone interact. energy: -0.297
local terms energy: -196.772988
where:
bonds (distance) C4'-P energy: -38.520
bonds (distance) P-C4' energy: -33.078
flat angles C4'-P-C4' energy: -39.426
flat angles P-C4'-P energy: -29.224
tors. eta vs tors. theta energy: -56.524
Dist. restrs. and SS energy: 0.143 (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: 1
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -659.588634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.588634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.197234 (E_RNA)
where:
Base-Base interactions energy: -472.159
where: short stacking energy: -194.626
Base-Backbone interact. energy: 0.510
local terms energy: -188.548918
where:
bonds (distance) C4'-P energy: -30.961
bonds (distance) P-C4' energy: -33.773
flat angles C4'-P-C4' energy: -41.364
flat angles P-C4'-P energy: -30.770
tors. eta vs tors. theta energy: -51.680
Dist. restrs. and SS energy: 0.609 (S_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: -654.561013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.561013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.232274 (E_RNA)
where:
Base-Base interactions energy: -458.551
where: short stacking energy: -185.173
Base-Backbone interact. energy: -0.459
local terms energy: -196.222693
where:
bonds (distance) C4'-P energy: -34.101
bonds (distance) P-C4' energy: -39.655
flat angles C4'-P-C4' energy: -39.162
flat angles P-C4'-P energy: -32.479
tors. eta vs tors. theta energy: -50.826
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -647.800623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.800623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.256931 (E_RNA)
where:
Base-Base interactions energy: -464.079
where: short stacking energy: -190.416
Base-Backbone interact. energy: -0.093
local terms energy: -184.085118
where:
bonds (distance) C4'-P energy: -28.870
bonds (distance) P-C4' energy: -33.023
flat angles C4'-P-C4' energy: -37.424
flat angles P-C4'-P energy: -27.154
tors. eta vs tors. theta energy: -57.615
Dist. restrs. and SS energy: 0.456 (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: 7
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -632.410187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.410187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.843222 (E_RNA)
where:
Base-Base interactions energy: -458.204
where: short stacking energy: -196.939
Base-Backbone interact. energy: -0.130
local terms energy: -174.509214
where:
bonds (distance) C4'-P energy: -23.053
bonds (distance) P-C4' energy: -33.890
flat angles C4'-P-C4' energy: -41.938
flat angles P-C4'-P energy: -23.495
tors. eta vs tors. theta energy: -52.133
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -616.891667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.891667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.000435 (E_RNA)
where:
Base-Base interactions energy: -448.941
where: short stacking energy: -180.478
Base-Backbone interact. energy: -0.071
local terms energy: -167.988668
where:
bonds (distance) C4'-P energy: -30.524
bonds (distance) P-C4' energy: -28.595
flat angles C4'-P-C4' energy: -35.759
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -49.883
Dist. restrs. and SS energy: 0.109 (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: 279
Temperature: 1.350000
Total energy: -597.072920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.072920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.527887 (E_RNA)
where:
Base-Base interactions energy: -436.732
where: short stacking energy: -176.485
Base-Backbone interact. energy: 0.669
local terms energy: -162.465071
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -28.347
flat angles C4'-P-C4' energy: -42.194
flat angles P-C4'-P energy: -30.757
tors. eta vs tors. theta energy: -37.147
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: 1, replica: 9
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -726.487901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.487901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.845350 (E_RNA)
where:
Base-Base interactions energy: -513.527
where: short stacking energy: -216.360
Base-Backbone interact. energy: -1.319
local terms energy: -211.999121
where:
bonds (distance) C4'-P energy: -39.443
bonds (distance) P-C4' energy: -40.456
flat angles C4'-P-C4' energy: -41.490
flat angles P-C4'-P energy: -27.416
tors. eta vs tors. theta energy: -63.194
Dist. restrs. and SS energy: 0.357 (S_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: 280
Temperature: 0.950000
Total energy: -732.922711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.922711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.165044 (E_RNA)
where:
Base-Base interactions energy: -519.040
where: short stacking energy: -216.497
Base-Backbone interact. energy: -0.959
local terms energy: -213.166103
where:
bonds (distance) C4'-P energy: -41.343
bonds (distance) P-C4' energy: -38.724
flat angles C4'-P-C4' energy: -43.756
flat angles P-C4'-P energy: -32.238
tors. eta vs tors. theta energy: -57.106
Dist. restrs. and SS energy: 0.242 (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: 10
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -697.487292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.487292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.675880 (E_RNA)
where:
Base-Base interactions energy: -495.141
where: short stacking energy: -216.201
Base-Backbone interact. energy: -1.259
local terms energy: -201.275703
where:
bonds (distance) C4'-P energy: -36.992
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -41.190
flat angles P-C4'-P energy: -31.078
tors. eta vs tors. theta energy: -62.303
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -675.577078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.577078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.832049 (E_RNA)
where:
Base-Base interactions energy: -484.494
where: short stacking energy: -200.201
Base-Backbone interact. energy: -0.125
local terms energy: -191.212422
where:
bonds (distance) C4'-P energy: -33.112
bonds (distance) P-C4' energy: -34.798
flat angles C4'-P-C4' energy: -41.012
flat angles P-C4'-P energy: -28.588
tors. eta vs tors. theta energy: -53.703
Dist. restrs. and SS energy: 0.255 (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: 1
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -661.370380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.370380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.689618 (E_RNA)
where:
Base-Base interactions energy: -475.076
where: short stacking energy: -200.745
Base-Backbone interact. energy: -0.059
local terms energy: -186.554216
where:
bonds (distance) C4'-P energy: -34.600
bonds (distance) P-C4' energy: -33.670
flat angles C4'-P-C4' energy: -36.637
flat angles P-C4'-P energy: -27.022
tors. eta vs tors. theta energy: -54.625
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -656.640268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.640268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.842782 (E_RNA)
where:
Base-Base interactions energy: -483.868
where: short stacking energy: -195.381
Base-Backbone interact. energy: -1.042
local terms energy: -171.932583
where:
bonds (distance) C4'-P energy: -23.608
bonds (distance) P-C4' energy: -30.645
flat angles C4'-P-C4' energy: -33.383
flat angles P-C4'-P energy: -29.087
tors. eta vs tors. theta energy: -55.209
Dist. restrs. and SS energy: 0.203 (S_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: 280
Temperature: 1.200000
Total energy: -637.728635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.728635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.091408 (E_RNA)
where:
Base-Base interactions energy: -468.839
where: short stacking energy: -198.355
Base-Backbone interact. energy: -0.518
local terms energy: -168.734023
where:
bonds (distance) C4'-P energy: -24.266
bonds (distance) P-C4' energy: -33.847
flat angles C4'-P-C4' energy: -34.219
flat angles P-C4'-P energy: -25.223
tors. eta vs tors. theta energy: -51.180
Dist. restrs. and SS energy: 0.363 (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: 8
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -646.579189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.579189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.588278 (E_RNA)
where:
Base-Base interactions energy: -461.493
where: short stacking energy: -195.665
Base-Backbone interact. energy: -0.686
local terms energy: -185.409509
where:
bonds (distance) C4'-P energy: -31.694
bonds (distance) P-C4' energy: -33.036
flat angles C4'-P-C4' energy: -37.691
flat angles P-C4'-P energy: -30.007
tors. eta vs tors. theta energy: -52.981
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -606.941780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.941780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.075295 (E_RNA)
where:
Base-Base interactions energy: -440.974
where: short stacking energy: -176.283
Base-Backbone interact. energy: -1.123
local terms energy: -164.977776
where:
bonds (distance) C4'-P energy: -27.044
bonds (distance) P-C4' energy: -33.679
flat angles C4'-P-C4' energy: -37.021
flat angles P-C4'-P energy: -22.398
tors. eta vs tors. theta energy: -44.836
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -609.203664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.203664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.619104 (E_RNA)
where:
Base-Base interactions energy: -450.016
where: short stacking energy: -177.040
Base-Backbone interact. energy: -0.220
local terms energy: -159.383918
where:
bonds (distance) C4'-P energy: -32.506
bonds (distance) P-C4' energy: -22.882
flat angles C4'-P-C4' energy: -35.013
flat angles P-C4'-P energy: -24.621
tors. eta vs tors. theta energy: -44.361
Dist. restrs. and SS energy: 0.415 (S_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: 281
Temperature: 0.900000
Total energy: -714.392072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.392072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.750767 (E_RNA)
where:
Base-Base interactions energy: -502.424
where: short stacking energy: -215.221
Base-Backbone interact. energy: -0.706
local terms energy: -211.620293
where:
bonds (distance) C4'-P energy: -36.188
bonds (distance) P-C4' energy: -38.629
flat angles C4'-P-C4' energy: -45.026
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -64.161
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -718.222702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.222702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.633411 (E_RNA)
where:
Base-Base interactions energy: -509.236
where: short stacking energy: -216.076
Base-Backbone interact. energy: -0.194
local terms energy: -209.202754
where:
bonds (distance) C4'-P energy: -35.984
bonds (distance) P-C4' energy: -41.518
flat angles C4'-P-C4' energy: -44.861
flat angles P-C4'-P energy: -28.927
tors. eta vs tors. theta energy: -57.912
Dist. restrs. and SS energy: 0.411 (S_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: 281
Temperature: 1.000000
Total energy: -702.603688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.603688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.131167 (E_RNA)
where:
Base-Base interactions energy: -492.875
where: short stacking energy: -202.014
Base-Backbone interact. energy: -0.519
local terms energy: -209.736864
where:
bonds (distance) C4'-P energy: -39.622
bonds (distance) P-C4' energy: -39.904
flat angles C4'-P-C4' energy: -43.964
flat angles P-C4'-P energy: -25.323
tors. eta vs tors. theta energy: -60.923
Dist. restrs. and SS energy: 0.527 (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: 1
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -676.884137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.884137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.530108 (E_RNA)
where:
Base-Base interactions energy: -480.190
where: short stacking energy: -202.831
Base-Backbone interact. energy: -0.121
local terms energy: -197.219490
where:
bonds (distance) C4'-P energy: -39.986
bonds (distance) P-C4' energy: -39.270
flat angles C4'-P-C4' energy: -38.787
flat angles P-C4'-P energy: -27.007
tors. eta vs tors. theta energy: -52.170
Dist. restrs. and SS energy: 0.646 (S_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: -650.890442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.890442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.188822 (E_RNA)
where:
Base-Base interactions energy: -466.737
where: short stacking energy: -200.355
Base-Backbone interact. energy: -0.480
local terms energy: -183.972245
where:
bonds (distance) C4'-P energy: -30.099
bonds (distance) P-C4' energy: -36.663
flat angles C4'-P-C4' energy: -33.439
flat angles P-C4'-P energy: -27.169
tors. eta vs tors. theta energy: -56.603
Dist. restrs. and SS energy: 0.298 (S_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: 281
Temperature: 1.150000
Total energy: -658.472128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.472128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.634254 (E_RNA)
where:
Base-Base interactions energy: -469.150
where: short stacking energy: -188.124
Base-Backbone interact. energy: -1.008
local terms energy: -188.475848
where:
bonds (distance) C4'-P energy: -33.708
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -42.447
flat angles P-C4'-P energy: -29.599
tors. eta vs tors. theta energy: -52.182
Dist. restrs. and SS energy: 0.162 (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: 7
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -629.986800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.986800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.327275 (E_RNA)
where:
Base-Base interactions energy: -448.438
where: short stacking energy: -176.200
Base-Backbone interact. energy: -0.736
local terms energy: -181.153332
where:
bonds (distance) C4'-P energy: -32.805
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -35.277
flat angles P-C4'-P energy: -28.211
tors. eta vs tors. theta energy: -53.610
Dist. restrs. and SS energy: 0.340 (S_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: 281
Temperature: 1.250000
Total energy: -625.432367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.432367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.102254 (E_RNA)
where:
Base-Base interactions energy: -447.312
where: short stacking energy: -177.237
Base-Backbone interact. energy: -0.307
local terms energy: -178.483364
where:
bonds (distance) C4'-P energy: -27.739
bonds (distance) P-C4' energy: -30.382
flat angles C4'-P-C4' energy: -42.137
flat angles P-C4'-P energy: -25.963
tors. eta vs tors. theta energy: -52.262
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -612.285369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.285369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.781145 (E_RNA)
where:
Base-Base interactions energy: -452.883
where: short stacking energy: -188.182
Base-Backbone interact. energy: -0.551
local terms energy: -159.346904
where:
bonds (distance) C4'-P energy: -17.105
bonds (distance) P-C4' energy: -30.868
flat angles C4'-P-C4' energy: -34.239
flat angles P-C4'-P energy: -31.179
tors. eta vs tors. theta energy: -45.956
Dist. restrs. and SS energy: 0.496 (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: 5
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -588.203063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.203063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.471385 (E_RNA)
where:
Base-Base interactions energy: -435.526
where: short stacking energy: -167.994
Base-Backbone interact. energy: -0.684
local terms energy: -152.262254
where:
bonds (distance) C4'-P energy: -28.025
bonds (distance) P-C4' energy: -23.935
flat angles C4'-P-C4' energy: -33.368
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -45.348
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -727.494498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.494498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.857219 (E_RNA)
where:
Base-Base interactions energy: -514.668
where: short stacking energy: -222.922
Base-Backbone interact. energy: -0.486
local terms energy: -212.702813
where:
bonds (distance) C4'-P energy: -30.890
bonds (distance) P-C4' energy: -43.292
flat angles C4'-P-C4' energy: -43.892
flat angles P-C4'-P energy: -31.567
tors. eta vs tors. theta energy: -63.062
Dist. restrs. and SS energy: 0.363 (S_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: 282
Temperature: 0.950000
Total energy: -708.936866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.936866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.468064 (E_RNA)
where:
Base-Base interactions energy: -504.874
where: short stacking energy: -206.729
Base-Backbone interact. energy: -1.814
local terms energy: -202.780469
where:
bonds (distance) C4'-P energy: -31.404
bonds (distance) P-C4' energy: -36.401
flat angles C4'-P-C4' energy: -43.245
flat angles P-C4'-P energy: -27.958
tors. eta vs tors. theta energy: -63.772
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -687.053593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.053593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.288535 (E_RNA)
where:
Base-Base interactions energy: -489.462
where: short stacking energy: -208.439
Base-Backbone interact. energy: -0.319
local terms energy: -197.507642
where:
bonds (distance) C4'-P energy: -36.957
bonds (distance) P-C4' energy: -35.943
flat angles C4'-P-C4' energy: -38.255
flat angles P-C4'-P energy: -27.271
tors. eta vs tors. theta energy: -59.081
Dist. restrs. and SS energy: 0.235 (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: 1
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -674.322222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.322222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.747682 (E_RNA)
where:
Base-Base interactions energy: -480.074
where: short stacking energy: -205.547
Base-Backbone interact. energy: -0.176
local terms energy: -194.496707
where:
bonds (distance) C4'-P energy: -35.933
bonds (distance) P-C4' energy: -35.526
flat angles C4'-P-C4' energy: -37.382
flat angles P-C4'-P energy: -29.416
tors. eta vs tors. theta energy: -56.240
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -680.372758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.372758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.761125 (E_RNA)
where:
Base-Base interactions energy: -482.645
where: short stacking energy: -195.292
Base-Backbone interact. energy: -1.633
local terms energy: -196.482867
where:
bonds (distance) C4'-P energy: -36.734
bonds (distance) P-C4' energy: -35.247
flat angles C4'-P-C4' energy: -43.991
flat angles P-C4'-P energy: -25.750
tors. eta vs tors. theta energy: -54.761
Dist. restrs. and SS energy: 0.388 (S_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: 282
Temperature: 1.150000
Total energy: -654.971126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.971126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.364456 (E_RNA)
where:
Base-Base interactions energy: -474.122
where: short stacking energy: -196.354
Base-Backbone interact. energy: -0.373
local terms energy: -180.869134
where:
bonds (distance) C4'-P energy: -31.362
bonds (distance) P-C4' energy: -30.291
flat angles C4'-P-C4' energy: -39.418
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -54.963
Dist. restrs. and SS energy: 0.393 (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: 8
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -638.447081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.447081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.029265 (E_RNA)
where:
Base-Base interactions energy: -454.194
where: short stacking energy: -185.753
Base-Backbone interact. energy: -1.340
local terms energy: -183.495883
where:
bonds (distance) C4'-P energy: -38.996
bonds (distance) P-C4' energy: -23.358
flat angles C4'-P-C4' energy: -42.794
flat angles P-C4'-P energy: -29.996
tors. eta vs tors. theta energy: -48.353
Dist. restrs. and SS energy: 0.582 (S_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: 282
Temperature: 1.250000
Total energy: -632.318887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.318887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.844541 (E_RNA)
where:
Base-Base interactions energy: -457.897
where: short stacking energy: -183.394
Base-Backbone interact. energy: -0.372
local terms energy: -174.575299
where:
bonds (distance) C4'-P energy: -27.293
bonds (distance) P-C4' energy: -28.603
flat angles C4'-P-C4' energy: -40.427
flat angles P-C4'-P energy: -28.950
tors. eta vs tors. theta energy: -49.302
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -597.562180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.562180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.171417 (E_RNA)
where:
Base-Base interactions energy: -430.232
where: short stacking energy: -176.980
Base-Backbone interact. energy: -0.420
local terms energy: -167.520128
where:
bonds (distance) C4'-P energy: -24.496
bonds (distance) P-C4' energy: -32.925
flat angles C4'-P-C4' energy: -40.420
flat angles P-C4'-P energy: -24.322
tors. eta vs tors. theta energy: -45.358
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -597.973152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.973152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.018607 (E_RNA)
where:
Base-Base interactions energy: -428.205
where: short stacking energy: -172.467
Base-Backbone interact. energy: -0.460
local terms energy: -170.353699
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -29.792
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -30.666
tors. eta vs tors. theta energy: -50.080
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -714.387011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.387011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.586526 (E_RNA)
where:
Base-Base interactions energy: -509.074
where: short stacking energy: -203.094
Base-Backbone interact. energy: -0.305
local terms energy: -205.207857
where:
bonds (distance) C4'-P energy: -30.802
bonds (distance) P-C4' energy: -39.903
flat angles C4'-P-C4' energy: -45.638
flat angles P-C4'-P energy: -30.055
tors. eta vs tors. theta energy: -58.809
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -711.632538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.632538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.021216 (E_RNA)
where:
Base-Base interactions energy: -501.872
where: short stacking energy: -227.852
Base-Backbone interact. energy: -0.325
local terms energy: -209.824308
where:
bonds (distance) C4'-P energy: -32.778
bonds (distance) P-C4' energy: -35.454
flat angles C4'-P-C4' energy: -44.211
flat angles P-C4'-P energy: -34.732
tors. eta vs tors. theta energy: -62.649
Dist. restrs. and SS energy: 0.389 (S_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: 283
Temperature: 1.000000
Total energy: -697.184617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.184617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.428084 (E_RNA)
where:
Base-Base interactions energy: -507.230
where: short stacking energy: -218.742
Base-Backbone interact. energy: 0.464
local terms energy: -190.661701
where:
bonds (distance) C4'-P energy: -36.826
bonds (distance) P-C4' energy: -25.618
flat angles C4'-P-C4' energy: -40.750
flat angles P-C4'-P energy: -27.318
tors. eta vs tors. theta energy: -60.150
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -669.884048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.884048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.963937 (E_RNA)
where:
Base-Base interactions energy: -484.060
where: short stacking energy: -196.105
Base-Backbone interact. energy: -1.241
local terms energy: -184.663583
where:
bonds (distance) C4'-P energy: -36.860
bonds (distance) P-C4' energy: -35.092
flat angles C4'-P-C4' energy: -38.101
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -51.554
Dist. restrs. and SS energy: 0.080 (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: 1
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -679.162746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.162746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.518325 (E_RNA)
where:
Base-Base interactions energy: -491.313
where: short stacking energy: -211.621
Base-Backbone interact. energy: -0.285
local terms energy: -187.920942
where:
bonds (distance) C4'-P energy: -34.130
bonds (distance) P-C4' energy: -39.670
flat angles C4'-P-C4' energy: -33.523
flat angles P-C4'-P energy: -28.753
tors. eta vs tors. theta energy: -51.844
Dist. restrs. and SS energy: 0.356 (S_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: 283
Temperature: 1.150000
Total energy: -653.825155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.825155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.518000 (E_RNA)
where:
Base-Base interactions energy: -469.713
where: short stacking energy: -198.869
Base-Backbone interact. energy: -1.145
local terms energy: -183.659730
where:
bonds (distance) C4'-P energy: -34.151
bonds (distance) P-C4' energy: -35.917
flat angles C4'-P-C4' energy: -36.443
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -54.123
Dist. restrs. and SS energy: 0.693 (S_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: 283
Temperature: 1.200000
Total energy: -644.798373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.798373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.314035 (E_RNA)
where:
Base-Base interactions energy: -459.606
where: short stacking energy: -198.971
Base-Backbone interact. energy: -1.316
local terms energy: -184.392492
where:
bonds (distance) C4'-P energy: -28.700
bonds (distance) P-C4' energy: -35.492
flat angles C4'-P-C4' energy: -43.475
flat angles P-C4'-P energy: -21.172
tors. eta vs tors. theta energy: -55.553
Dist. restrs. and SS energy: 0.516 (S_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: 283
Temperature: 1.250000
Total energy: -617.738353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.738353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.669997 (E_RNA)
where:
Base-Base interactions energy: -437.968
where: short stacking energy: -176.887
Base-Backbone interact. energy: -0.895
local terms energy: -179.807606
where:
bonds (distance) C4'-P energy: -35.300
bonds (distance) P-C4' energy: -25.913
flat angles C4'-P-C4' energy: -39.798
flat angles P-C4'-P energy: -29.794
tors. eta vs tors. theta energy: -49.004
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -620.026918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.026918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.305959 (E_RNA)
where:
Base-Base interactions energy: -446.951
where: short stacking energy: -180.469
Base-Backbone interact. energy: -0.224
local terms energy: -173.130527
where:
bonds (distance) C4'-P energy: -35.991
bonds (distance) P-C4' energy: -30.384
flat angles C4'-P-C4' energy: -38.112
flat angles P-C4'-P energy: -21.391
tors. eta vs tors. theta energy: -47.253
Dist. restrs. and SS energy: 0.279 (S_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: 283
Temperature: 1.350000
Total energy: -606.105772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.105772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.373573 (E_RNA)
where:
Base-Base interactions energy: -437.806
where: short stacking energy: -172.790
Base-Backbone interact. energy: -0.371
local terms energy: -168.197413
where:
bonds (distance) C4'-P energy: -37.464
bonds (distance) P-C4' energy: -32.901
flat angles C4'-P-C4' energy: -36.245
flat angles P-C4'-P energy: -15.927
tors. eta vs tors. theta energy: -45.659
Dist. restrs. and SS energy: 0.268 (S_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: 284
Temperature: 0.900000
Total energy: -733.418662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.418662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.471303 (E_RNA)
where:
Base-Base interactions energy: -520.740
where: short stacking energy: -217.192
Base-Backbone interact. energy: -0.100
local terms energy: -212.630918
where:
bonds (distance) C4'-P energy: -42.224
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -45.696
flat angles P-C4'-P energy: -27.409
tors. eta vs tors. theta energy: -62.284
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -715.788003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.788003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.809923 (E_RNA)
where:
Base-Base interactions energy: -513.581
where: short stacking energy: -207.170
Base-Backbone interact. energy: -0.778
local terms energy: -201.450655
where:
bonds (distance) C4'-P energy: -38.275
bonds (distance) P-C4' energy: -31.385
flat angles C4'-P-C4' energy: -43.923
flat angles P-C4'-P energy: -32.284
tors. eta vs tors. theta energy: -55.584
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -699.993849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.993849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.438261 (E_RNA)
where:
Base-Base interactions energy: -499.720
where: short stacking energy: -215.315
Base-Backbone interact. energy: 1.279
local terms energy: -201.996753
where:
bonds (distance) C4'-P energy: -37.125
bonds (distance) P-C4' energy: -35.344
flat angles C4'-P-C4' energy: -41.265
flat angles P-C4'-P energy: -26.792
tors. eta vs tors. theta energy: -61.471
Dist. restrs. and SS energy: 0.444 (S_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: 284
Temperature: 1.050000
Total energy: -687.141672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.141672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.359720 (E_RNA)
where:
Base-Base interactions energy: -494.891
where: short stacking energy: -206.952
Base-Backbone interact. energy: 2.575
local terms energy: -195.043525
where:
bonds (distance) C4'-P energy: -31.195
bonds (distance) P-C4' energy: -39.569
flat angles C4'-P-C4' energy: -40.230
flat angles P-C4'-P energy: -28.821
tors. eta vs tors. theta energy: -55.228
Dist. restrs. and SS energy: 0.218 (S_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: 284
Temperature: 1.100000
Total energy: -655.916655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.916655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.286479 (E_RNA)
where:
Base-Base interactions energy: -455.699
where: short stacking energy: -185.839
Base-Backbone interact. energy: -1.030
local terms energy: -199.556933
where:
bonds (distance) C4'-P energy: -35.741
bonds (distance) P-C4' energy: -44.469
flat angles C4'-P-C4' energy: -41.202
flat angles P-C4'-P energy: -29.013
tors. eta vs tors. theta energy: -49.132
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -640.673411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.673411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.958821 (E_RNA)
where:
Base-Base interactions energy: -460.213
where: short stacking energy: -192.625
Base-Backbone interact. energy: -0.699
local terms energy: -180.047071
where:
bonds (distance) C4'-P energy: -32.551
bonds (distance) P-C4' energy: -30.617
flat angles C4'-P-C4' energy: -35.460
flat angles P-C4'-P energy: -32.508
tors. eta vs tors. theta energy: -48.911
Dist. restrs. and SS energy: 0.285 (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: 5
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -636.784442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.784442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.347805 (E_RNA)
where:
Base-Base interactions energy: -456.366
where: short stacking energy: -189.106
Base-Backbone interact. energy: 0.493
local terms energy: -181.474225
where:
bonds (distance) C4'-P energy: -32.711
bonds (distance) P-C4' energy: -36.462
flat angles C4'-P-C4' energy: -39.141
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -48.803
Dist. restrs. and SS energy: 0.563 (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: 4
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -628.284226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.284226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.710410 (E_RNA)
where:
Base-Base interactions energy: -459.124
where: short stacking energy: -183.937
Base-Backbone interact. energy: -0.136
local terms energy: -169.450034
where:
bonds (distance) C4'-P energy: -31.445
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -36.399
flat angles P-C4'-P energy: -23.029
tors. eta vs tors. theta energy: -48.082
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -618.168119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.168119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.654805 (E_RNA)
where:
Base-Base interactions energy: -452.133
where: short stacking energy: -179.840
Base-Backbone interact. energy: -0.378
local terms energy: -166.144180
where:
bonds (distance) C4'-P energy: -31.405
bonds (distance) P-C4' energy: -28.403
flat angles C4'-P-C4' energy: -37.566
flat angles P-C4'-P energy: -20.442
tors. eta vs tors. theta energy: -48.328
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -591.566257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.566257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.959699 (E_RNA)
where:
Base-Base interactions energy: -432.540
where: short stacking energy: -162.024
Base-Backbone interact. energy: 2.309
local terms energy: -161.728819
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -27.185
flat angles C4'-P-C4' energy: -37.175
flat angles P-C4'-P energy: -27.041
tors. eta vs tors. theta energy: -44.915
Dist. restrs. and SS energy: 0.393 (S_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: 285
Temperature: 0.900000
Total energy: -714.701207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.701207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.069406 (E_RNA)
where:
Base-Base interactions energy: -506.621
where: short stacking energy: -219.165
Base-Backbone interact. energy: 0.454
local terms energy: -208.903080
where:
bonds (distance) C4'-P energy: -37.025
bonds (distance) P-C4' energy: -36.225
flat angles C4'-P-C4' energy: -46.772
flat angles P-C4'-P energy: -29.858
tors. eta vs tors. theta energy: -59.022
Dist. restrs. and SS energy: 0.368 (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: 3
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -706.518852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.518852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.994179 (E_RNA)
where:
Base-Base interactions energy: -511.581
where: short stacking energy: -208.977
Base-Backbone interact. energy: 0.913
local terms energy: -196.326038
where:
bonds (distance) C4'-P energy: -35.059
bonds (distance) P-C4' energy: -38.311
flat angles C4'-P-C4' energy: -42.856
flat angles P-C4'-P energy: -28.836
tors. eta vs tors. theta energy: -51.264
Dist. restrs. and SS energy: 0.475 (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: 10
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -693.092325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.092325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.497704 (E_RNA)
where:
Base-Base interactions energy: -502.257
where: short stacking energy: -204.579
Base-Backbone interact. energy: -1.296
local terms energy: -189.944582
where:
bonds (distance) C4'-P energy: -35.615
bonds (distance) P-C4' energy: -33.411
flat angles C4'-P-C4' energy: -36.467
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -61.467
Dist. restrs. and SS energy: 0.405 (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: 6
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -673.480652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.480652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.988009 (E_RNA)
where:
Base-Base interactions energy: -484.817
where: short stacking energy: -201.143
Base-Backbone interact. energy: 0.379
local terms energy: -189.549894
where:
bonds (distance) C4'-P energy: -36.051
bonds (distance) P-C4' energy: -37.192
flat angles C4'-P-C4' energy: -39.528
flat angles P-C4'-P energy: -25.468
tors. eta vs tors. theta energy: -51.311
Dist. restrs. and SS energy: 0.507 (S_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: 285
Temperature: 1.100000
Total energy: -659.941647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.941647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.416376 (E_RNA)
where:
Base-Base interactions energy: -464.377
where: short stacking energy: -189.375
Base-Backbone interact. energy: -0.702
local terms energy: -195.337393
where:
bonds (distance) C4'-P energy: -33.791
bonds (distance) P-C4' energy: -38.512
flat angles C4'-P-C4' energy: -38.579
flat angles P-C4'-P energy: -31.016
tors. eta vs tors. theta energy: -53.439
Dist. restrs. and SS energy: 0.475 (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: 8
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -651.311303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.311303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.712655 (E_RNA)
where:
Base-Base interactions energy: -464.900
where: short stacking energy: -193.977
Base-Backbone interact. energy: -0.295
local terms energy: -186.518371
where:
bonds (distance) C4'-P energy: -36.621
bonds (distance) P-C4' energy: -32.287
flat angles C4'-P-C4' energy: -40.245
flat angles P-C4'-P energy: -28.251
tors. eta vs tors. theta energy: -49.114
Dist. restrs. and SS energy: 0.401 (S_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: 285
Temperature: 1.200000
Total energy: -627.815551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.815551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.307174 (E_RNA)
where:
Base-Base interactions energy: -439.780
where: short stacking energy: -174.928
Base-Backbone interact. energy: -2.473
local terms energy: -186.053883
where:
bonds (distance) C4'-P energy: -32.524
bonds (distance) P-C4' energy: -36.525
flat angles C4'-P-C4' energy: -42.693
flat angles P-C4'-P energy: -28.203
tors. eta vs tors. theta energy: -46.109
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -622.980031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.980031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.569912 (E_RNA)
where:
Base-Base interactions energy: -454.348
where: short stacking energy: -190.449
Base-Backbone interact. energy: -0.382
local terms energy: -168.839751
where:
bonds (distance) C4'-P energy: -35.510
bonds (distance) P-C4' energy: -26.900
flat angles C4'-P-C4' energy: -36.139
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -50.407
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -613.056950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.056950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.258107 (E_RNA)
where:
Base-Base interactions energy: -450.902
where: short stacking energy: -179.085
Base-Backbone interact. energy: -1.049
local terms energy: -161.306712
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -23.524
flat angles C4'-P-C4' energy: -38.078
flat angles P-C4'-P energy: -26.140
tors. eta vs tors. theta energy: -50.012
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -606.395905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.395905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.941452 (E_RNA)
where:
Base-Base interactions energy: -426.093
where: short stacking energy: -170.634
Base-Backbone interact. energy: -0.443
local terms energy: -180.405664
where:
bonds (distance) C4'-P energy: -34.371
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -40.451
flat angles P-C4'-P energy: -26.250
tors. eta vs tors. theta energy: -49.591
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -726.695433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.695433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.048775 (E_RNA)
where:
Base-Base interactions energy: -522.539
where: short stacking energy: -214.736
Base-Backbone interact. energy: 0.341
local terms energy: -204.850456
where:
bonds (distance) C4'-P energy: -34.441
bonds (distance) P-C4' energy: -37.908
flat angles C4'-P-C4' energy: -45.506
flat angles P-C4'-P energy: -28.542
tors. eta vs tors. theta energy: -58.454
Dist. restrs. and SS energy: 0.353 (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: 9
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -707.228493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.228493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.520242 (E_RNA)
where:
Base-Base interactions energy: -500.497
where: short stacking energy: -200.550
Base-Backbone interact. energy: -0.428
local terms energy: -206.595469
where:
bonds (distance) C4'-P energy: -41.365
bonds (distance) P-C4' energy: -34.496
flat angles C4'-P-C4' energy: -45.893
flat angles P-C4'-P energy: -30.451
tors. eta vs tors. theta energy: -54.390
Dist. restrs. and SS energy: 0.292 (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: 10
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -689.358409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.358409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.884233 (E_RNA)
where:
Base-Base interactions energy: -491.695
where: short stacking energy: -207.143
Base-Backbone interact. energy: 0.167
local terms energy: -198.355629
where:
bonds (distance) C4'-P energy: -36.208
bonds (distance) P-C4' energy: -32.598
flat angles C4'-P-C4' energy: -42.290
flat angles P-C4'-P energy: -29.806
tors. eta vs tors. theta energy: -57.454
Dist. restrs. and SS energy: 0.526 (S_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: 286
Temperature: 1.050000
Total energy: -667.692166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.692166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.591895 (E_RNA)
where:
Base-Base interactions energy: -467.608
where: short stacking energy: -189.361
Base-Backbone interact. energy: -0.495
local terms energy: -200.489718
where:
bonds (distance) C4'-P energy: -39.020
bonds (distance) P-C4' energy: -37.087
flat angles C4'-P-C4' energy: -43.085
flat angles P-C4'-P energy: -28.461
tors. eta vs tors. theta energy: -52.836
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -672.741951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.741951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.090115 (E_RNA)
where:
Base-Base interactions energy: -495.060
where: short stacking energy: -202.008
Base-Backbone interact. energy: 0.488
local terms energy: -178.518862
where:
bonds (distance) C4'-P energy: -30.276
bonds (distance) P-C4' energy: -23.386
flat angles C4'-P-C4' energy: -46.769
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -54.689
Dist. restrs. and SS energy: 0.348 (S_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: 286
Temperature: 1.150000
Total energy: -651.807624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.807624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.770358 (E_RNA)
where:
Base-Base interactions energy: -478.777
where: short stacking energy: -195.829
Base-Backbone interact. energy: -2.367
local terms energy: -171.626353
where:
bonds (distance) C4'-P energy: -29.322
bonds (distance) P-C4' energy: -25.648
flat angles C4'-P-C4' energy: -40.302
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -51.778
Dist. restrs. and SS energy: 0.963 (S_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: 286
Temperature: 1.200000
Total energy: -654.726865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.726865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.113173 (E_RNA)
where:
Base-Base interactions energy: -473.704
where: short stacking energy: -178.092
Base-Backbone interact. energy: -1.288
local terms energy: -180.120453
where:
bonds (distance) C4'-P energy: -33.390
bonds (distance) P-C4' energy: -38.127
flat angles C4'-P-C4' energy: -38.011
flat angles P-C4'-P energy: -25.233
tors. eta vs tors. theta energy: -45.360
Dist. restrs. and SS energy: 0.386 (S_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: 286
Temperature: 1.250000
Total energy: -632.364761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.364761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.019039 (E_RNA)
where:
Base-Base interactions energy: -452.979
where: short stacking energy: -188.225
Base-Backbone interact. energy: -0.337
local terms energy: -179.703299
where:
bonds (distance) C4'-P energy: -31.075
bonds (distance) P-C4' energy: -29.178
flat angles C4'-P-C4' energy: -41.046
flat angles P-C4'-P energy: -22.071
tors. eta vs tors. theta energy: -56.334
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -612.159333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.159333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.171214 (E_RNA)
where:
Base-Base interactions energy: -439.366
where: short stacking energy: -179.400
Base-Backbone interact. energy: -0.819
local terms energy: -172.986349
where:
bonds (distance) C4'-P energy: -31.166
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -41.581
flat angles P-C4'-P energy: -17.289
tors. eta vs tors. theta energy: -53.697
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: 10, replica: 2
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -614.588899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.588899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.953556 (E_RNA)
where:
Base-Base interactions energy: -441.374
where: short stacking energy: -183.597
Base-Backbone interact. energy: -0.385
local terms energy: -173.194761
where:
bonds (distance) C4'-P energy: -27.774
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -37.591
flat angles P-C4'-P energy: -29.908
tors. eta vs tors. theta energy: -51.320
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -730.130039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.130039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.262394 (E_RNA)
where:
Base-Base interactions energy: -515.730
where: short stacking energy: -206.678
Base-Backbone interact. energy: -1.072
local terms energy: -213.460371
where:
bonds (distance) C4'-P energy: -45.248
bonds (distance) P-C4' energy: -41.111
flat angles C4'-P-C4' energy: -42.236
flat angles P-C4'-P energy: -30.672
tors. eta vs tors. theta energy: -54.193
Dist. restrs. and SS energy: 0.132 (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: 9
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -707.837745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.837745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.989646 (E_RNA)
where:
Base-Base interactions energy: -502.804
where: short stacking energy: -200.880
Base-Backbone interact. energy: -0.833
local terms energy: -204.352517
where:
bonds (distance) C4'-P energy: -38.994
bonds (distance) P-C4' energy: -36.859
flat angles C4'-P-C4' energy: -47.327
flat angles P-C4'-P energy: -28.487
tors. eta vs tors. theta energy: -52.686
Dist. restrs. and SS energy: 0.152 (S_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: 287
Temperature: 1.000000
Total energy: -684.315045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.315045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.803284 (E_RNA)
where:
Base-Base interactions energy: -492.168
where: short stacking energy: -207.816
Base-Backbone interact. energy: 4.032
local terms energy: -196.667863
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -34.855
flat angles C4'-P-C4' energy: -43.580
flat angles P-C4'-P energy: -31.528
tors. eta vs tors. theta energy: -58.454
Dist. restrs. and SS energy: 0.488 (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: 1
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -687.080792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.080792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.416996 (E_RNA)
where:
Base-Base interactions energy: -488.483
where: short stacking energy: -199.385
Base-Backbone interact. energy: -0.132
local terms energy: -198.802027
where:
bonds (distance) C4'-P energy: -35.964
bonds (distance) P-C4' energy: -35.988
flat angles C4'-P-C4' energy: -42.459
flat angles P-C4'-P energy: -29.960
tors. eta vs tors. theta energy: -54.431
Dist. restrs. and SS energy: 0.336 (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: 6
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -676.077449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.077449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.437178 (E_RNA)
where:
Base-Base interactions energy: -484.909
where: short stacking energy: -201.509
Base-Backbone interact. energy: -0.297
local terms energy: -191.231255
where:
bonds (distance) C4'-P energy: -34.226
bonds (distance) P-C4' energy: -35.348
flat angles C4'-P-C4' energy: -38.140
flat angles P-C4'-P energy: -25.662
tors. eta vs tors. theta energy: -57.855
Dist. restrs. and SS energy: 0.360 (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: 7
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -651.870524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.870524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.027502 (E_RNA)
where:
Base-Base interactions energy: -474.027
where: short stacking energy: -189.877
Base-Backbone interact. energy: -0.097
local terms energy: -177.903187
where:
bonds (distance) C4'-P energy: -28.944
bonds (distance) P-C4' energy: -34.367
flat angles C4'-P-C4' energy: -39.509
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -52.073
Dist. restrs. and SS energy: 0.157 (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: 8
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -630.889165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.889165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.305242 (E_RNA)
where:
Base-Base interactions energy: -459.069
where: short stacking energy: -185.862
Base-Backbone interact. energy: -0.742
local terms energy: -171.494588
where:
bonds (distance) C4'-P energy: -30.505
bonds (distance) P-C4' energy: -30.406
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -29.093
tors. eta vs tors. theta energy: -48.057
Dist. restrs. and SS energy: 0.416 (S_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: 287
Temperature: 1.250000
Total energy: -641.771460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.771460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.384163 (E_RNA)
where:
Base-Base interactions energy: -458.222
where: short stacking energy: -191.638
Base-Backbone interact. energy: -0.398
local terms energy: -183.764415
where:
bonds (distance) C4'-P energy: -34.152
bonds (distance) P-C4' energy: -28.480
flat angles C4'-P-C4' energy: -39.447
flat angles P-C4'-P energy: -33.968
tors. eta vs tors. theta energy: -47.717
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -627.524168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.524168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.980953 (E_RNA)
where:
Base-Base interactions energy: -448.917
where: short stacking energy: -175.911
Base-Backbone interact. energy: 2.500
local terms energy: -181.563967
where:
bonds (distance) C4'-P energy: -32.197
bonds (distance) P-C4' energy: -32.998
flat angles C4'-P-C4' energy: -43.387
flat angles P-C4'-P energy: -26.117
tors. eta vs tors. theta energy: -46.864
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -595.928955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.928955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.835249 (E_RNA)
where:
Base-Base interactions energy: -430.591
where: short stacking energy: -173.269
Base-Backbone interact. energy: -0.516
local terms energy: -165.728567
where:
bonds (distance) C4'-P energy: -27.985
bonds (distance) P-C4' energy: -27.687
flat angles C4'-P-C4' energy: -37.571
flat angles P-C4'-P energy: -27.731
tors. eta vs tors. theta energy: -44.754
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -717.678800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.678800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.903398 (E_RNA)
where:
Base-Base interactions energy: -506.363
where: short stacking energy: -217.178
Base-Backbone interact. energy: -0.725
local terms energy: -210.815383
where:
bonds (distance) C4'-P energy: -40.448
bonds (distance) P-C4' energy: -35.137
flat angles C4'-P-C4' energy: -42.836
flat angles P-C4'-P energy: -30.779
tors. eta vs tors. theta energy: -61.615
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -714.516788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.516788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.049204 (E_RNA)
where:
Base-Base interactions energy: -517.701
where: short stacking energy: -211.375
Base-Backbone interact. energy: -0.260
local terms energy: -197.088340
where:
bonds (distance) C4'-P energy: -39.188
bonds (distance) P-C4' energy: -40.943
flat angles C4'-P-C4' energy: -36.647
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -57.405
Dist. restrs. and SS energy: 0.532 (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: 1
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -683.096961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.096961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.527301 (E_RNA)
where:
Base-Base interactions energy: -484.381
where: short stacking energy: -205.606
Base-Backbone interact. energy: -0.309
local terms energy: -198.836757
where:
bonds (distance) C4'-P energy: -31.294
bonds (distance) P-C4' energy: -39.715
flat angles C4'-P-C4' energy: -42.908
flat angles P-C4'-P energy: -26.962
tors. eta vs tors. theta energy: -57.957
Dist. restrs. and SS energy: 0.430 (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: 10
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -670.659809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.659809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.771505 (E_RNA)
where:
Base-Base interactions energy: -494.445
where: short stacking energy: -200.776
Base-Backbone interact. energy: -0.762
local terms energy: -175.564450
where:
bonds (distance) C4'-P energy: -30.733
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -37.871
flat angles P-C4'-P energy: -27.013
tors. eta vs tors. theta energy: -51.556
Dist. restrs. and SS energy: 0.112 (S_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: 288
Temperature: 1.100000
Total energy: -650.736950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.736950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.030289 (E_RNA)
where:
Base-Base interactions energy: -475.271
where: short stacking energy: -190.096
Base-Backbone interact. energy: -0.275
local terms energy: -175.483934
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -31.336
flat angles C4'-P-C4' energy: -39.054
flat angles P-C4'-P energy: -27.152
tors. eta vs tors. theta energy: -50.883
Dist. restrs. and SS energy: 0.293 (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: 6
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -649.642316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.642316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.314878 (E_RNA)
where:
Base-Base interactions energy: -453.420
where: short stacking energy: -182.380
Base-Backbone interact. energy: -0.396
local terms energy: -196.498777
where:
bonds (distance) C4'-P energy: -34.696
bonds (distance) P-C4' energy: -39.301
flat angles C4'-P-C4' energy: -44.894
flat angles P-C4'-P energy: -24.229
tors. eta vs tors. theta energy: -53.378
Dist. restrs. and SS energy: 0.673 (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: 4
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -648.032126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.032126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.441403 (E_RNA)
where:
Base-Base interactions energy: -462.300
where: short stacking energy: -188.608
Base-Backbone interact. energy: -0.330
local terms energy: -185.811918
where:
bonds (distance) C4'-P energy: -30.274
bonds (distance) P-C4' energy: -30.123
flat angles C4'-P-C4' energy: -41.544
flat angles P-C4'-P energy: -26.144
tors. eta vs tors. theta energy: -57.726
Dist. restrs. and SS energy: 0.409 (S_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: 288
Temperature: 1.250000
Total energy: -625.585514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.585514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.196814 (E_RNA)
where:
Base-Base interactions energy: -451.585
where: short stacking energy: -184.204
Base-Backbone interact. energy: 1.702
local terms energy: -176.314197
where:
bonds (distance) C4'-P energy: -27.656
bonds (distance) P-C4' energy: -35.157
flat angles C4'-P-C4' energy: -41.116
flat angles P-C4'-P energy: -26.413
tors. eta vs tors. theta energy: -45.973
Dist. restrs. and SS energy: 0.611 (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: 5
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -617.507336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.507336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.399038 (E_RNA)
where:
Base-Base interactions energy: -432.720
where: short stacking energy: -176.354
Base-Backbone interact. energy: -0.499
local terms energy: -185.179749
where:
bonds (distance) C4'-P energy: -30.494
bonds (distance) P-C4' energy: -40.067
flat angles C4'-P-C4' energy: -39.065
flat angles P-C4'-P energy: -26.714
tors. eta vs tors. theta energy: -48.839
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -612.405890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.405890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.662335 (E_RNA)
where:
Base-Base interactions energy: -445.792
where: short stacking energy: -178.333
Base-Backbone interact. energy: -0.599
local terms energy: -166.271189
where:
bonds (distance) C4'-P energy: -27.473
bonds (distance) P-C4' energy: -31.378
flat angles C4'-P-C4' energy: -34.455
flat angles P-C4'-P energy: -25.276
tors. eta vs tors. theta energy: -47.689
Dist. restrs. and SS energy: 0.256 (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: 9
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -719.520632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.520632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.891180 (E_RNA)
where:
Base-Base interactions energy: -505.634
where: short stacking energy: -225.851
Base-Backbone interact. energy: -0.015
local terms energy: -214.243065
where:
bonds (distance) C4'-P energy: -41.764
bonds (distance) P-C4' energy: -37.739
flat angles C4'-P-C4' energy: -41.156
flat angles P-C4'-P energy: -31.501
tors. eta vs tors. theta energy: -62.083
Dist. restrs. and SS energy: 0.371 (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: 3
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -716.119815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.119815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.684782 (E_RNA)
where:
Base-Base interactions energy: -514.185
where: short stacking energy: -210.714
Base-Backbone interact. energy: -2.371
local terms energy: -200.128825
where:
bonds (distance) C4'-P energy: -36.760
bonds (distance) P-C4' energy: -29.214
flat angles C4'-P-C4' energy: -43.424
flat angles P-C4'-P energy: -32.149
tors. eta vs tors. theta energy: -58.583
Dist. restrs. and SS energy: 0.565 (S_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: 289
Temperature: 1.000000
Total energy: -693.986509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.986509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.346012 (E_RNA)
where:
Base-Base interactions energy: -480.934
where: short stacking energy: -197.068
Base-Backbone interact. energy: -0.125
local terms energy: -213.287734
where:
bonds (distance) C4'-P energy: -41.922
bonds (distance) P-C4' energy: -39.106
flat angles C4'-P-C4' energy: -46.639
flat angles P-C4'-P energy: -33.534
tors. eta vs tors. theta energy: -52.087
Dist. restrs. and SS energy: 0.360 (S_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: 289
Temperature: 1.050000
Total energy: -667.934621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.934621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.224716 (E_RNA)
where:
Base-Base interactions energy: -476.578
where: short stacking energy: -188.174
Base-Backbone interact. energy: 0.188
local terms energy: -191.834759
where:
bonds (distance) C4'-P energy: -33.345
bonds (distance) P-C4' energy: -39.564
flat angles C4'-P-C4' energy: -41.438
flat angles P-C4'-P energy: -26.415
tors. eta vs tors. theta energy: -51.072
Dist. restrs. and SS energy: 0.290 (S_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: 289
Temperature: 1.100000
Total energy: -664.509585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.509585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.864530 (E_RNA)
where:
Base-Base interactions energy: -465.810
where: short stacking energy: -192.692
Base-Backbone interact. energy: -0.073
local terms energy: -198.981698
where:
bonds (distance) C4'-P energy: -35.029
bonds (distance) P-C4' energy: -39.715
flat angles C4'-P-C4' energy: -41.032
flat angles P-C4'-P energy: -28.225
tors. eta vs tors. theta energy: -54.982
Dist. restrs. and SS energy: 0.355 (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: 6
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -658.567238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.567238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.219685 (E_RNA)
where:
Base-Base interactions energy: -465.889
where: short stacking energy: -197.644
Base-Backbone interact. energy: -1.088
local terms energy: -192.243243
where:
bonds (distance) C4'-P energy: -38.040
bonds (distance) P-C4' energy: -29.094
flat angles C4'-P-C4' energy: -41.850
flat angles P-C4'-P energy: -29.571
tors. eta vs tors. theta energy: -53.688
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -644.891923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.891923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.606377 (E_RNA)
where:
Base-Base interactions energy: -463.935
where: short stacking energy: -194.173
Base-Backbone interact. energy: -0.888
local terms energy: -180.783406
where:
bonds (distance) C4'-P energy: -36.456
bonds (distance) P-C4' energy: -34.109
flat angles C4'-P-C4' energy: -36.023
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -50.968
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -623.946024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.946024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.614447 (E_RNA)
where:
Base-Base interactions energy: -465.738
where: short stacking energy: -187.065
Base-Backbone interact. energy: 0.818
local terms energy: -159.694172
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -23.453
flat angles C4'-P-C4' energy: -43.071
flat angles P-C4'-P energy: -17.445
tors. eta vs tors. theta energy: -49.416
Dist. restrs. and SS energy: 0.668 (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: 8
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -632.609224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.609224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.014022 (E_RNA)
where:
Base-Base interactions energy: -448.959
where: short stacking energy: -182.938
Base-Backbone interact. energy: -0.533
local terms energy: -183.521939
where:
bonds (distance) C4'-P energy: -30.997
bonds (distance) P-C4' energy: -41.139
flat angles C4'-P-C4' energy: -34.217
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -53.362
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -622.891414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.891414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.271341 (E_RNA)
where:
Base-Base interactions energy: -449.123
where: short stacking energy: -178.536
Base-Backbone interact. energy: -0.554
local terms energy: -173.594366
where:
bonds (distance) C4'-P energy: -29.240
bonds (distance) P-C4' energy: -36.570
flat angles C4'-P-C4' energy: -37.362
flat angles P-C4'-P energy: -20.958
tors. eta vs tors. theta energy: -49.464
Dist. restrs. and SS energy: 0.380 (S_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: 290
Temperature: 0.900000
Total energy: -712.884457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.884457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.503819 (E_RNA)
where:
Base-Base interactions energy: -506.089
where: short stacking energy: -213.416
Base-Backbone interact. energy: -0.126
local terms energy: -207.288804
where:
bonds (distance) C4'-P energy: -37.125
bonds (distance) P-C4' energy: -36.193
flat angles C4'-P-C4' energy: -45.760
flat angles P-C4'-P energy: -29.817
tors. eta vs tors. theta energy: -58.394
Dist. restrs. and SS energy: 0.619 (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: 3
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -710.636088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.636088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.952217 (E_RNA)
where:
Base-Base interactions energy: -506.317
where: short stacking energy: -202.312
Base-Backbone interact. energy: -0.944
local terms energy: -203.691464
where:
bonds (distance) C4'-P energy: -35.581
bonds (distance) P-C4' energy: -39.855
flat angles C4'-P-C4' energy: -40.348
flat angles P-C4'-P energy: -30.928
tors. eta vs tors. theta energy: -56.979
Dist. restrs. and SS energy: 0.316 (S_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: 290
Temperature: 1.000000
Total energy: -696.600337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.600337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.888921 (E_RNA)
where:
Base-Base interactions energy: -507.907
where: short stacking energy: -210.629
Base-Backbone interact. energy: -0.555
local terms energy: -188.426530
where:
bonds (distance) C4'-P energy: -33.091
bonds (distance) P-C4' energy: -32.176
flat angles C4'-P-C4' energy: -37.466
flat angles P-C4'-P energy: -25.914
tors. eta vs tors. theta energy: -59.779
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -675.919750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.919750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.277475 (E_RNA)
where:
Base-Base interactions energy: -479.248
where: short stacking energy: -203.725
Base-Backbone interact. energy: -0.068
local terms energy: -196.960908
where:
bonds (distance) C4'-P energy: -37.622
bonds (distance) P-C4' energy: -37.714
flat angles C4'-P-C4' energy: -36.924
flat angles P-C4'-P energy: -27.095
tors. eta vs tors. theta energy: -57.606
Dist. restrs. and SS energy: 0.358 (S_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: 290
Temperature: 1.100000
Total energy: -650.138040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.138040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.229609 (E_RNA)
where:
Base-Base interactions energy: -473.157
where: short stacking energy: -191.847
Base-Backbone interact. energy: -1.482
local terms energy: -175.590270
where:
bonds (distance) C4'-P energy: -26.896
bonds (distance) P-C4' energy: -30.104
flat angles C4'-P-C4' energy: -36.332
flat angles P-C4'-P energy: -28.220
tors. eta vs tors. theta energy: -54.039
Dist. restrs. and SS energy: 0.092 (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: 7
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -646.166624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.166624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.532559 (E_RNA)
where:
Base-Base interactions energy: -455.374
where: short stacking energy: -182.731
Base-Backbone interact. energy: -2.705
local terms energy: -188.453409
where:
bonds (distance) C4'-P energy: -32.739
bonds (distance) P-C4' energy: -36.957
flat angles C4'-P-C4' energy: -42.305
flat angles P-C4'-P energy: -28.632
tors. eta vs tors. theta energy: -47.822
Dist. restrs. and SS energy: 0.366 (S_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: 290
Temperature: 1.200000
Total energy: -636.908410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.908410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.273064 (E_RNA)
where:
Base-Base interactions energy: -456.788
where: short stacking energy: -186.369
Base-Backbone interact. energy: -0.035
local terms energy: -180.450206
where:
bonds (distance) C4'-P energy: -29.272
bonds (distance) P-C4' energy: -37.680
flat angles C4'-P-C4' energy: -36.159
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -53.586
Dist. restrs. and SS energy: 0.365 (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: 4
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -624.027608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.027608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.363242 (E_RNA)
where:
Base-Base interactions energy: -453.546
where: short stacking energy: -190.182
Base-Backbone interact. energy: -0.373
local terms energy: -170.443400
where:
bonds (distance) C4'-P energy: -28.267
bonds (distance) P-C4' energy: -25.279
flat angles C4'-P-C4' energy: -37.715
flat angles P-C4'-P energy: -28.463
tors. eta vs tors. theta energy: -50.718
Dist. restrs. and SS energy: 0.336 (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: 8
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -614.970778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.970778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.303134 (E_RNA)
where:
Base-Base interactions energy: -435.816
where: short stacking energy: -179.609
Base-Backbone interact. energy: -1.425
local terms energy: -179.062030
where:
bonds (distance) C4'-P energy: -30.460
bonds (distance) P-C4' energy: -39.697
flat angles C4'-P-C4' energy: -38.993
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -46.341
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -599.846047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.846047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.617784 (E_RNA)
where:
Base-Base interactions energy: -437.869
where: short stacking energy: -175.052
Base-Backbone interact. energy: -0.812
local terms energy: -161.936269
where:
bonds (distance) C4'-P energy: -28.764
bonds (distance) P-C4' energy: -32.925
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -24.518
tors. eta vs tors. theta energy: -45.368
Dist. restrs. and SS energy: 0.772 (S_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: 291
Temperature: 0.900000
Total energy: -714.333903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.333903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.734185 (E_RNA)
where:
Base-Base interactions energy: -494.987
where: short stacking energy: -217.498
Base-Backbone interact. energy: -0.467
local terms energy: -219.280356
where:
bonds (distance) C4'-P energy: -40.296
bonds (distance) P-C4' energy: -40.505
flat angles C4'-P-C4' energy: -42.117
flat angles P-C4'-P energy: -32.444
tors. eta vs tors. theta energy: -63.918
Dist. restrs. and SS energy: 0.400 (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: 3
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -708.217174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.217174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.401002 (E_RNA)
where:
Base-Base interactions energy: -497.564
where: short stacking energy: -205.915
Base-Backbone interact. energy: -1.223
local terms energy: -209.614075
where:
bonds (distance) C4'-P energy: -41.070
bonds (distance) P-C4' energy: -42.996
flat angles C4'-P-C4' energy: -41.273
flat angles P-C4'-P energy: -25.703
tors. eta vs tors. theta energy: -58.572
Dist. restrs. and SS energy: 0.184 (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: 10
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -698.400723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.400723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.722578 (E_RNA)
where:
Base-Base interactions energy: -493.386
where: short stacking energy: -202.175
Base-Backbone interact. energy: -0.665
local terms energy: -204.671931
where:
bonds (distance) C4'-P energy: -37.583
bonds (distance) P-C4' energy: -40.200
flat angles C4'-P-C4' energy: -47.929
flat angles P-C4'-P energy: -27.949
tors. eta vs tors. theta energy: -51.011
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -670.866142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.866142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.373166 (E_RNA)
where:
Base-Base interactions energy: -471.476
where: short stacking energy: -199.385
Base-Backbone interact. energy: 0.722
local terms energy: -200.619472
where:
bonds (distance) C4'-P energy: -34.165
bonds (distance) P-C4' energy: -38.233
flat angles C4'-P-C4' energy: -41.300
flat angles P-C4'-P energy: -31.979
tors. eta vs tors. theta energy: -54.942
Dist. restrs. and SS energy: 0.507 (S_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: 291
Temperature: 1.100000
Total energy: -666.085248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.085248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.204801 (E_RNA)
where:
Base-Base interactions energy: -476.463
where: short stacking energy: -193.220
Base-Backbone interact. energy: -0.600
local terms energy: -189.141372
where:
bonds (distance) C4'-P energy: -32.960
bonds (distance) P-C4' energy: -38.074
flat angles C4'-P-C4' energy: -36.892
flat angles P-C4'-P energy: -28.830
tors. eta vs tors. theta energy: -52.386
Dist. restrs. and SS energy: 0.120 (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: 7
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -670.580438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.580438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.080813 (E_RNA)
where:
Base-Base interactions energy: -482.038
where: short stacking energy: -197.231
Base-Backbone interact. energy: -0.423
local terms energy: -188.619864
where:
bonds (distance) C4'-P energy: -33.617
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -41.429
flat angles P-C4'-P energy: -30.115
tors. eta vs tors. theta energy: -53.768
Dist. restrs. and SS energy: 0.500 (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: 291
Temperature: 1.200000
Total energy: -632.037091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.037091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.978571 (E_RNA)
where:
Base-Base interactions energy: -448.254
where: short stacking energy: -188.595
Base-Backbone interact. energy: 0.239
local terms energy: -184.963391
where:
bonds (distance) C4'-P energy: -34.607
bonds (distance) P-C4' energy: -29.467
flat angles C4'-P-C4' energy: -44.699
flat angles P-C4'-P energy: -27.091
tors. eta vs tors. theta energy: -49.099
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -615.653489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.653489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.030440 (E_RNA)
where:
Base-Base interactions energy: -441.049
where: short stacking energy: -176.075
Base-Backbone interact. energy: -1.785
local terms energy: -173.196200
where:
bonds (distance) C4'-P energy: -32.743
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -35.450
flat angles P-C4'-P energy: -21.516
tors. eta vs tors. theta energy: -53.335
Dist. restrs. and SS energy: 0.377 (S_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: 291
Temperature: 1.300000
Total energy: -620.303058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.303058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.949445 (E_RNA)
where:
Base-Base interactions energy: -436.910
where: short stacking energy: -178.150
Base-Backbone interact. energy: 0.430
local terms energy: -184.469499
where:
bonds (distance) C4'-P energy: -35.107
bonds (distance) P-C4' energy: -31.000
flat angles C4'-P-C4' energy: -35.409
flat angles P-C4'-P energy: -31.054
tors. eta vs tors. theta energy: -51.899
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -606.904780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.904780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.773944 (E_RNA)
where:
Base-Base interactions energy: -447.599
where: short stacking energy: -177.649
Base-Backbone interact. energy: 1.389
local terms energy: -161.564403
where:
bonds (distance) C4'-P energy: -23.451
bonds (distance) P-C4' energy: -34.829
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -26.357
tors. eta vs tors. theta energy: -43.820
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -722.275148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.275148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.971813 (E_RNA)
where:
Base-Base interactions energy: -526.885
where: short stacking energy: -212.327
Base-Backbone interact. energy: -1.673
local terms energy: -194.414088
where:
bonds (distance) C4'-P energy: -31.789
bonds (distance) P-C4' energy: -34.937
flat angles C4'-P-C4' energy: -41.482
flat angles P-C4'-P energy: -31.654
tors. eta vs tors. theta energy: -54.552
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -695.302751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.302751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.520614 (E_RNA)
where:
Base-Base interactions energy: -489.201
where: short stacking energy: -205.391
Base-Backbone interact. energy: -1.057
local terms energy: -205.262193
where:
bonds (distance) C4'-P energy: -39.575
bonds (distance) P-C4' energy: -36.786
flat angles C4'-P-C4' energy: -44.742
flat angles P-C4'-P energy: -28.479
tors. eta vs tors. theta energy: -55.680
Dist. restrs. and SS energy: 0.218 (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: 10
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -690.395280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.395280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.529445 (E_RNA)
where:
Base-Base interactions energy: -502.131
where: short stacking energy: -207.560
Base-Backbone interact. energy: 0.176
local terms energy: -188.574318
where:
bonds (distance) C4'-P energy: -40.030
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -44.922
flat angles P-C4'-P energy: -24.331
tors. eta vs tors. theta energy: -52.252
Dist. restrs. and SS energy: 0.134 (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: 1
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -667.481658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.481658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.167002 (E_RNA)
where:
Base-Base interactions energy: -477.286
where: short stacking energy: -204.731
Base-Backbone interact. energy: -0.560
local terms energy: -190.320722
where:
bonds (distance) C4'-P energy: -27.602
bonds (distance) P-C4' energy: -40.833
flat angles C4'-P-C4' energy: -41.997
flat angles P-C4'-P energy: -25.816
tors. eta vs tors. theta energy: -54.073
Dist. restrs. and SS energy: 0.685 (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: 7
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -661.993357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.993357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.790159 (E_RNA)
where:
Base-Base interactions energy: -468.084
where: short stacking energy: -189.936
Base-Backbone interact. energy: -0.760
local terms energy: -193.946299
where:
bonds (distance) C4'-P energy: -34.560
bonds (distance) P-C4' energy: -29.476
flat angles C4'-P-C4' energy: -38.796
flat angles P-C4'-P energy: -33.421
tors. eta vs tors. theta energy: -57.693
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -666.739859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.739859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.195656 (E_RNA)
where:
Base-Base interactions energy: -477.981
where: short stacking energy: -193.528
Base-Backbone interact. energy: -0.588
local terms energy: -188.627151
where:
bonds (distance) C4'-P energy: -33.712
bonds (distance) P-C4' energy: -33.767
flat angles C4'-P-C4' energy: -40.113
flat angles P-C4'-P energy: -29.186
tors. eta vs tors. theta energy: -51.850
Dist. restrs. and SS energy: 0.456 (S_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: 292
Temperature: 1.200000
Total energy: -631.732367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.732367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.094400 (E_RNA)
where:
Base-Base interactions energy: -455.965
where: short stacking energy: -192.692
Base-Backbone interact. energy: 0.014
local terms energy: -176.143317
where:
bonds (distance) C4'-P energy: -32.625
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -38.692
flat angles P-C4'-P energy: -26.813
tors. eta vs tors. theta energy: -50.796
Dist. restrs. and SS energy: 0.362 (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: 4
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -632.199346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.199346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.476601 (E_RNA)
where:
Base-Base interactions energy: -443.340
where: short stacking energy: -178.027
Base-Backbone interact. energy: -0.337
local terms energy: -188.800373
where:
bonds (distance) C4'-P energy: -32.279
bonds (distance) P-C4' energy: -39.178
flat angles C4'-P-C4' energy: -38.915
flat angles P-C4'-P energy: -26.094
tors. eta vs tors. theta energy: -52.335
Dist. restrs. and SS energy: 0.277 (S_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: 292
Temperature: 1.300000
Total energy: -636.757085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.757085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.995902 (E_RNA)
where:
Base-Base interactions energy: -464.089
where: short stacking energy: -190.719
Base-Backbone interact. energy: -0.534
local terms energy: -172.373680
where:
bonds (distance) C4'-P energy: -28.166
bonds (distance) P-C4' energy: -34.524
flat angles C4'-P-C4' energy: -34.490
flat angles P-C4'-P energy: -25.357
tors. eta vs tors. theta energy: -49.837
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -612.337966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.337966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.947114 (E_RNA)
where:
Base-Base interactions energy: -431.453
where: short stacking energy: -177.991
Base-Backbone interact. energy: -0.217
local terms energy: -181.276456
where:
bonds (distance) C4'-P energy: -30.278
bonds (distance) P-C4' energy: -35.107
flat angles C4'-P-C4' energy: -38.848
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -54.099
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -730.877424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.877424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.142248 (E_RNA)
where:
Base-Base interactions energy: -530.519
where: short stacking energy: -225.604
Base-Backbone interact. energy: 1.223
local terms energy: -201.845653
where:
bonds (distance) C4'-P energy: -33.830
bonds (distance) P-C4' energy: -35.656
flat angles C4'-P-C4' energy: -40.354
flat angles P-C4'-P energy: -31.072
tors. eta vs tors. theta energy: -60.934
Dist. restrs. and SS energy: 0.265 (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: 9
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -689.439784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.439784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.619520 (E_RNA)
where:
Base-Base interactions energy: -483.584
where: short stacking energy: -198.053
Base-Backbone interact. energy: -2.002
local terms energy: -204.033246
where:
bonds (distance) C4'-P energy: -32.355
bonds (distance) P-C4' energy: -40.271
flat angles C4'-P-C4' energy: -43.950
flat angles P-C4'-P energy: -35.091
tors. eta vs tors. theta energy: -52.367
Dist. restrs. and SS energy: 0.180 (S_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: 293
Temperature: 1.000000
Total energy: -705.404632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.404632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.970682 (E_RNA)
where:
Base-Base interactions energy: -496.615
where: short stacking energy: -207.853
Base-Backbone interact. energy: -1.133
local terms energy: -208.222654
where:
bonds (distance) C4'-P energy: -39.346
bonds (distance) P-C4' energy: -37.023
flat angles C4'-P-C4' energy: -46.055
flat angles P-C4'-P energy: -29.848
tors. eta vs tors. theta energy: -55.951
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -673.562605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.562605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.968936 (E_RNA)
where:
Base-Base interactions energy: -473.851
where: short stacking energy: -196.384
Base-Backbone interact. energy: -0.574
local terms energy: -199.543481
where:
bonds (distance) C4'-P energy: -38.965
bonds (distance) P-C4' energy: -38.850
flat angles C4'-P-C4' energy: -42.174
flat angles P-C4'-P energy: -23.050
tors. eta vs tors. theta energy: -56.504
Dist. restrs. and SS energy: 0.406 (S_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: 293
Temperature: 1.100000
Total energy: -661.991332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.991332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.147200 (E_RNA)
where:
Base-Base interactions energy: -478.424
where: short stacking energy: -201.781
Base-Backbone interact. energy: -0.304
local terms energy: -183.419187
where:
bonds (distance) C4'-P energy: -37.136
bonds (distance) P-C4' energy: -31.457
flat angles C4'-P-C4' energy: -38.198
flat angles P-C4'-P energy: -25.876
tors. eta vs tors. theta energy: -50.752
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -642.133681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.133681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.492507 (E_RNA)
where:
Base-Base interactions energy: -458.277
where: short stacking energy: -180.312
Base-Backbone interact. energy: -0.295
local terms energy: -183.919983
where:
bonds (distance) C4'-P energy: -35.058
bonds (distance) P-C4' energy: -38.740
flat angles C4'-P-C4' energy: -38.028
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -50.622
Dist. restrs. and SS energy: 0.359 (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: 293
Temperature: 1.200000
Total energy: -640.006697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.006697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.595783 (E_RNA)
where:
Base-Base interactions energy: -457.230
where: short stacking energy: -188.388
Base-Backbone interact. energy: 1.552
local terms energy: -184.917361
where:
bonds (distance) C4'-P energy: -31.270
bonds (distance) P-C4' energy: -35.335
flat angles C4'-P-C4' energy: -41.924
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -50.630
Dist. restrs. and SS energy: 0.589 (S_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: 293
Temperature: 1.250000
Total energy: -624.576713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.576713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.871250 (E_RNA)
where:
Base-Base interactions energy: -457.195
where: short stacking energy: -178.944
Base-Backbone interact. energy: -0.824
local terms energy: -166.851823
where:
bonds (distance) C4'-P energy: -23.720
bonds (distance) P-C4' energy: -31.707
flat angles C4'-P-C4' energy: -36.184
flat angles P-C4'-P energy: -26.587
tors. eta vs tors. theta energy: -48.654
Dist. restrs. and SS energy: 0.295 (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: 4
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -631.666850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.666850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.466017 (E_RNA)
where:
Base-Base interactions energy: -468.077
where: short stacking energy: -205.722
Base-Backbone interact. energy: 0.740
local terms energy: -165.128904
where:
bonds (distance) C4'-P energy: -25.421
bonds (distance) P-C4' energy: -22.135
flat angles C4'-P-C4' energy: -38.634
flat angles P-C4'-P energy: -26.543
tors. eta vs tors. theta energy: -52.396
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -595.678805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.678805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.057292 (E_RNA)
where:
Base-Base interactions energy: -441.939
where: short stacking energy: -177.588
Base-Backbone interact. energy: -0.817
local terms energy: -153.301571
where:
bonds (distance) C4'-P energy: -27.238
bonds (distance) P-C4' energy: -25.120
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -19.227
tors. eta vs tors. theta energy: -47.930
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -721.617133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.617133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.826275 (E_RNA)
where:
Base-Base interactions energy: -518.063
where: short stacking energy: -218.078
Base-Backbone interact. energy: -0.105
local terms energy: -203.658476
where:
bonds (distance) C4'-P energy: -38.529
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -48.471
flat angles P-C4'-P energy: -28.602
tors. eta vs tors. theta energy: -61.021
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -695.106797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.106797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.574672 (E_RNA)
where:
Base-Base interactions energy: -505.188
where: short stacking energy: -208.845
Base-Backbone interact. energy: -0.302
local terms energy: -190.084647
where:
bonds (distance) C4'-P energy: -33.176
bonds (distance) P-C4' energy: -38.740
flat angles C4'-P-C4' energy: -41.422
flat angles P-C4'-P energy: -20.007
tors. eta vs tors. theta energy: -56.740
Dist. restrs. and SS energy: 0.468 (S_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: 294
Temperature: 1.000000
Total energy: -712.683296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.683296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.098330 (E_RNA)
where:
Base-Base interactions energy: -506.275
where: short stacking energy: -207.963
Base-Backbone interact. energy: -0.411
local terms energy: -206.412484
where:
bonds (distance) C4'-P energy: -39.769
bonds (distance) P-C4' energy: -41.197
flat angles C4'-P-C4' energy: -39.514
flat angles P-C4'-P energy: -29.248
tors. eta vs tors. theta energy: -56.685
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -676.526723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.526723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.645824 (E_RNA)
where:
Base-Base interactions energy: -479.413
where: short stacking energy: -205.239
Base-Backbone interact. energy: 0.622
local terms energy: -197.853945
where:
bonds (distance) C4'-P energy: -31.556
bonds (distance) P-C4' energy: -37.031
flat angles C4'-P-C4' energy: -43.487
flat angles P-C4'-P energy: -26.006
tors. eta vs tors. theta energy: -59.773
Dist. restrs. and SS energy: 0.119 (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: 5
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -661.822638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.822638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.343447 (E_RNA)
where:
Base-Base interactions energy: -466.248
where: short stacking energy: -190.195
Base-Backbone interact. energy: -0.266
local terms energy: -195.829962
where:
bonds (distance) C4'-P energy: -37.613
bonds (distance) P-C4' energy: -38.285
flat angles C4'-P-C4' energy: -37.554
flat angles P-C4'-P energy: -31.296
tors. eta vs tors. theta energy: -51.082
Dist. restrs. and SS energy: 0.521 (S_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: 294
Temperature: 1.150000
Total energy: -656.746815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.746815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.434626 (E_RNA)
where:
Base-Base interactions energy: -467.881
where: short stacking energy: -200.604
Base-Backbone interact. energy: -0.565
local terms energy: -188.989052
where:
bonds (distance) C4'-P energy: -22.115
bonds (distance) P-C4' energy: -37.578
flat angles C4'-P-C4' energy: -43.882
flat angles P-C4'-P energy: -29.144
tors. eta vs tors. theta energy: -56.270
Dist. restrs. and SS energy: 0.688 (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: 2
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -633.354115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.354115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.517803 (E_RNA)
where:
Base-Base interactions energy: -450.858
where: short stacking energy: -176.759
Base-Backbone interact. energy: -0.792
local terms energy: -181.868049
where:
bonds (distance) C4'-P energy: -37.563
bonds (distance) P-C4' energy: -31.771
flat angles C4'-P-C4' energy: -37.151
flat angles P-C4'-P energy: -30.608
tors. eta vs tors. theta energy: -44.775
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -636.134175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.134175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.984976 (E_RNA)
where:
Base-Base interactions energy: -445.946
where: short stacking energy: -183.109
Base-Backbone interact. energy: -0.534
local terms energy: -190.504865
where:
bonds (distance) C4'-P energy: -33.925
bonds (distance) P-C4' energy: -35.658
flat angles C4'-P-C4' energy: -37.229
flat angles P-C4'-P energy: -26.540
tors. eta vs tors. theta energy: -57.153
Dist. restrs. and SS energy: 0.851 (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: 8
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -667.652899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.652899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.960817 (E_RNA)
where:
Base-Base interactions energy: -467.138
where: short stacking energy: -181.322
Base-Backbone interact. energy: -0.113
local terms energy: -200.709129
where:
bonds (distance) C4'-P energy: -32.129
bonds (distance) P-C4' energy: -37.620
flat angles C4'-P-C4' energy: -47.016
flat angles P-C4'-P energy: -25.729
tors. eta vs tors. theta energy: -58.215
Dist. restrs. and SS energy: 0.308 (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: 4
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -612.704801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.704801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.867012 (E_RNA)
where:
Base-Base interactions energy: -446.417
where: short stacking energy: -183.994
Base-Backbone interact. energy: -1.182
local terms energy: -165.268206
where:
bonds (distance) C4'-P energy: -35.734
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -37.233
flat angles P-C4'-P energy: -18.119
tors. eta vs tors. theta energy: -46.633
Dist. restrs. and SS energy: 0.162 (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: 3
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -725.005814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.005814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.158877 (E_RNA)
where:
Base-Base interactions energy: -508.047
where: short stacking energy: -216.547
Base-Backbone interact. energy: -0.733
local terms energy: -216.378826
where:
bonds (distance) C4'-P energy: -39.687
bonds (distance) P-C4' energy: -40.498
flat angles C4'-P-C4' energy: -41.922
flat angles P-C4'-P energy: -33.470
tors. eta vs tors. theta energy: -60.802
Dist. restrs. and SS energy: 0.153 (S_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: 295
Temperature: 0.950000
Total energy: -718.325487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.325487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.884286 (E_RNA)
where:
Base-Base interactions energy: -516.753
where: short stacking energy: -214.155
Base-Backbone interact. energy: -0.360
local terms energy: -201.771595
where:
bonds (distance) C4'-P energy: -35.867
bonds (distance) P-C4' energy: -38.469
flat angles C4'-P-C4' energy: -40.987
flat angles P-C4'-P energy: -27.504
tors. eta vs tors. theta energy: -58.944
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -683.070032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.070032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.721457 (E_RNA)
where:
Base-Base interactions energy: -480.463
where: short stacking energy: -197.088
Base-Backbone interact. energy: -1.978
local terms energy: -201.280081
where:
bonds (distance) C4'-P energy: -35.383
bonds (distance) P-C4' energy: -33.720
flat angles C4'-P-C4' energy: -45.661
flat angles P-C4'-P energy: -29.785
tors. eta vs tors. theta energy: -56.731
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -682.374039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.374039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.786503 (E_RNA)
where:
Base-Base interactions energy: -476.877
where: short stacking energy: -196.646
Base-Backbone interact. energy: 0.234
local terms energy: -206.143690
where:
bonds (distance) C4'-P energy: -37.386
bonds (distance) P-C4' energy: -32.938
flat angles C4'-P-C4' energy: -45.787
flat angles P-C4'-P energy: -34.103
tors. eta vs tors. theta energy: -55.929
Dist. restrs. and SS energy: 0.412 (S_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: 295
Temperature: 1.100000
Total energy: -664.999557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.999557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.276942 (E_RNA)
where:
Base-Base interactions energy: -484.107
where: short stacking energy: -198.672
Base-Backbone interact. energy: -0.968
local terms energy: -180.202247
where:
bonds (distance) C4'-P energy: -30.197
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -44.622
flat angles P-C4'-P energy: -24.413
tors. eta vs tors. theta energy: -53.926
Dist. restrs. and SS energy: 0.277 (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: 2
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -641.779020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.779020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.559571 (E_RNA)
where:
Base-Base interactions energy: -462.671
where: short stacking energy: -188.590
Base-Backbone interact. energy: 0.321
local terms energy: -180.209850
where:
bonds (distance) C4'-P energy: -31.334
bonds (distance) P-C4' energy: -32.082
flat angles C4'-P-C4' energy: -42.318
flat angles P-C4'-P energy: -27.122
tors. eta vs tors. theta energy: -47.354
Dist. restrs. and SS energy: 0.781 (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: 295
Temperature: 1.200000
Total energy: -626.167183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.167183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.349064 (E_RNA)
where:
Base-Base interactions energy: -447.355
where: short stacking energy: -180.988
Base-Backbone interact. energy: -0.317
local terms energy: -178.677019
where:
bonds (distance) C4'-P energy: -27.226
bonds (distance) P-C4' energy: -35.233
flat angles C4'-P-C4' energy: -41.859
flat angles P-C4'-P energy: -26.862
tors. eta vs tors. theta energy: -47.497
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -617.146736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.146736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.347467 (E_RNA)
where:
Base-Base interactions energy: -437.489
where: short stacking energy: -171.634
Base-Backbone interact. energy: -0.274
local terms energy: -179.583955
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -27.566
flat angles C4'-P-C4' energy: -38.470
flat angles P-C4'-P energy: -32.150
tors. eta vs tors. theta energy: -49.916
Dist. restrs. and SS energy: 0.201 (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: 6
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -625.928747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.928747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.082606 (E_RNA)
where:
Base-Base interactions energy: -448.591
where: short stacking energy: -181.698
Base-Backbone interact. energy: -1.250
local terms energy: -176.242014
where:
bonds (distance) C4'-P energy: -29.420
bonds (distance) P-C4' energy: -36.245
flat angles C4'-P-C4' energy: -34.745
flat angles P-C4'-P energy: -26.644
tors. eta vs tors. theta energy: -49.188
Dist. restrs. and SS energy: 0.154 (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: 295
Temperature: 1.350000
Total energy: -602.843998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.843998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.518178 (E_RNA)
where:
Base-Base interactions energy: -440.629
where: short stacking energy: -170.484
Base-Backbone interact. energy: -0.794
local terms energy: -162.095215
where:
bonds (distance) C4'-P energy: -27.049
bonds (distance) P-C4' energy: -35.364
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -27.035
tors. eta vs tors. theta energy: -41.591
Dist. restrs. and SS energy: 0.674 (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: 3
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -726.967196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.967196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.572149 (E_RNA)
where:
Base-Base interactions energy: -511.363
where: short stacking energy: -210.585
Base-Backbone interact. energy: -1.064
local terms energy: -215.145243
where:
bonds (distance) C4'-P energy: -41.384
bonds (distance) P-C4' energy: -37.120
flat angles C4'-P-C4' energy: -43.282
flat angles P-C4'-P energy: -32.787
tors. eta vs tors. theta energy: -60.573
Dist. restrs. and SS energy: 0.605 (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: 10
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -718.134524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.134524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.221298 (E_RNA)
where:
Base-Base interactions energy: -511.185
where: short stacking energy: -205.378
Base-Backbone interact. energy: -0.589
local terms energy: -206.446846
where:
bonds (distance) C4'-P energy: -38.207
bonds (distance) P-C4' energy: -40.288
flat angles C4'-P-C4' energy: -43.771
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -58.789
Dist. restrs. and SS energy: 0.087 (S_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: 296
Temperature: 1.000000
Total energy: -685.949026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.949026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.098655 (E_RNA)
where:
Base-Base interactions energy: -483.144
where: short stacking energy: -205.991
Base-Backbone interact. energy: -1.958
local terms energy: -200.996367
where:
bonds (distance) C4'-P energy: -36.610
bonds (distance) P-C4' energy: -29.591
flat angles C4'-P-C4' energy: -44.768
flat angles P-C4'-P energy: -33.234
tors. eta vs tors. theta energy: -56.794
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -669.309380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.309380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.472882 (E_RNA)
where:
Base-Base interactions energy: -472.690
where: short stacking energy: -194.284
Base-Backbone interact. energy: -0.075
local terms energy: -196.707885
where:
bonds (distance) C4'-P energy: -36.042
bonds (distance) P-C4' energy: -35.092
flat angles C4'-P-C4' energy: -40.662
flat angles P-C4'-P energy: -27.736
tors. eta vs tors. theta energy: -57.176
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -658.342314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.342314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.429895 (E_RNA)
where:
Base-Base interactions energy: -477.820
where: short stacking energy: -193.542
Base-Backbone interact. energy: -0.718
local terms energy: -179.891283
where:
bonds (distance) C4'-P energy: -28.895
bonds (distance) P-C4' energy: -29.242
flat angles C4'-P-C4' energy: -39.730
flat angles P-C4'-P energy: -29.117
tors. eta vs tors. theta energy: -52.907
Dist. restrs. and SS energy: 0.088 (S_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: 296
Temperature: 1.150000
Total energy: -651.562459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.562459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.145744 (E_RNA)
where:
Base-Base interactions energy: -477.393
where: short stacking energy: -197.840
Base-Backbone interact. energy: -0.249
local terms energy: -174.503987
where:
bonds (distance) C4'-P energy: -13.526
bonds (distance) P-C4' energy: -34.441
flat angles C4'-P-C4' energy: -42.482
flat angles P-C4'-P energy: -27.909
tors. eta vs tors. theta energy: -56.145
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -641.703966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.703966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.406012 (E_RNA)
where:
Base-Base interactions energy: -465.008
where: short stacking energy: -190.945
Base-Backbone interact. energy: 0.408
local terms energy: -177.806724
where:
bonds (distance) C4'-P energy: -18.744
bonds (distance) P-C4' energy: -34.211
flat angles C4'-P-C4' energy: -41.204
flat angles P-C4'-P energy: -26.544
tors. eta vs tors. theta energy: -57.104
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -617.333006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.333006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.978005 (E_RNA)
where:
Base-Base interactions energy: -445.665
where: short stacking energy: -184.826
Base-Backbone interact. energy: 1.039
local terms energy: -173.352319
where:
bonds (distance) C4'-P energy: -22.633
bonds (distance) P-C4' energy: -33.845
flat angles C4'-P-C4' energy: -39.034
flat angles P-C4'-P energy: -22.201
tors. eta vs tors. theta energy: -55.640
Dist. restrs. and SS energy: 0.645 (S_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: 296
Temperature: 1.300000
Total energy: -614.496692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.496692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.677557 (E_RNA)
where:
Base-Base interactions energy: -442.843
where: short stacking energy: -176.950
Base-Backbone interact. energy: -0.432
local terms energy: -171.402550
where:
bonds (distance) C4'-P energy: -27.180
bonds (distance) P-C4' energy: -31.502
flat angles C4'-P-C4' energy: -34.411
flat angles P-C4'-P energy: -30.076
tors. eta vs tors. theta energy: -48.234
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -601.180216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.180216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.537700 (E_RNA)
where:
Base-Base interactions energy: -450.721
where: short stacking energy: -179.749
Base-Backbone interact. energy: -0.166
local terms energy: -150.651142
where:
bonds (distance) C4'-P energy: -20.712
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -34.009
flat angles P-C4'-P energy: -12.568
tors. eta vs tors. theta energy: -53.405
Dist. restrs. and SS energy: 0.357 (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: 3
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -729.055743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.055743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.445629 (E_RNA)
where:
Base-Base interactions energy: -519.103
where: short stacking energy: -215.182
Base-Backbone interact. energy: -0.365
local terms energy: -209.977025
where:
bonds (distance) C4'-P energy: -40.251
bonds (distance) P-C4' energy: -39.339
flat angles C4'-P-C4' energy: -42.430
flat angles P-C4'-P energy: -30.148
tors. eta vs tors. theta energy: -57.809
Dist. restrs. and SS energy: 0.390 (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: 297
Temperature: 0.950000
Total energy: -691.769518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.769518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.112566 (E_RNA)
where:
Base-Base interactions energy: -494.134
where: short stacking energy: -204.167
Base-Backbone interact. energy: -0.538
local terms energy: -197.441105
where:
bonds (distance) C4'-P energy: -33.399
bonds (distance) P-C4' energy: -35.135
flat angles C4'-P-C4' energy: -42.035
flat angles P-C4'-P energy: -32.439
tors. eta vs tors. theta energy: -54.432
Dist. restrs. and SS energy: 0.343 (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: 10
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -697.901059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.901059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.326934 (E_RNA)
where:
Base-Base interactions energy: -501.434
where: short stacking energy: -196.222
Base-Backbone interact. energy: -1.172
local terms energy: -195.720903
where:
bonds (distance) C4'-P energy: -37.088
bonds (distance) P-C4' energy: -30.838
flat angles C4'-P-C4' energy: -43.272
flat angles P-C4'-P energy: -29.828
tors. eta vs tors. theta energy: -54.695
Dist. restrs. and SS energy: 0.426 (S_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: 297
Temperature: 1.050000
Total energy: -676.004853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.004853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.298088 (E_RNA)
where:
Base-Base interactions energy: -481.752
where: short stacking energy: -199.082
Base-Backbone interact. energy: -0.132
local terms energy: -194.413298
where:
bonds (distance) C4'-P energy: -25.654
bonds (distance) P-C4' energy: -43.328
flat angles C4'-P-C4' energy: -41.019
flat angles P-C4'-P energy: -27.154
tors. eta vs tors. theta energy: -57.259
Dist. restrs. and SS energy: 0.293 (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: 9
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -647.090365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.090365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.476430 (E_RNA)
where:
Base-Base interactions energy: -462.644
where: short stacking energy: -195.558
Base-Backbone interact. energy: -1.814
local terms energy: -183.018275
where:
bonds (distance) C4'-P energy: -32.959
bonds (distance) P-C4' energy: -34.430
flat angles C4'-P-C4' energy: -38.749
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -53.110
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -663.839034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.839034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.890503 (E_RNA)
where:
Base-Base interactions energy: -476.479
where: short stacking energy: -195.456
Base-Backbone interact. energy: -0.392
local terms energy: -187.020121
where:
bonds (distance) C4'-P energy: -34.844
bonds (distance) P-C4' energy: -31.603
flat angles C4'-P-C4' energy: -36.379
flat angles P-C4'-P energy: -28.524
tors. eta vs tors. theta energy: -55.670
Dist. restrs. and SS energy: 0.051 (S_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: 297
Temperature: 1.200000
Total energy: -646.529110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.529110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.013469 (E_RNA)
where:
Base-Base interactions energy: -467.730
where: short stacking energy: -187.421
Base-Backbone interact. energy: 1.936
local terms energy: -181.219262
where:
bonds (distance) C4'-P energy: -36.101
bonds (distance) P-C4' energy: -27.475
flat angles C4'-P-C4' energy: -42.908
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -51.936
Dist. restrs. and SS energy: 0.484 (S_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: 297
Temperature: 1.250000
Total energy: -632.845777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.845777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.228940 (E_RNA)
where:
Base-Base interactions energy: -456.759
where: short stacking energy: -190.175
Base-Backbone interact. energy: -0.745
local terms energy: -175.725476
where:
bonds (distance) C4'-P energy: -35.722
bonds (distance) P-C4' energy: -34.651
flat angles C4'-P-C4' energy: -31.746
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -49.859
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -617.849411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.849411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.403158 (E_RNA)
where:
Base-Base interactions energy: -447.216
where: short stacking energy: -171.090
Base-Backbone interact. energy: -0.116
local terms energy: -171.070654
where:
bonds (distance) C4'-P energy: -34.108
bonds (distance) P-C4' energy: -33.341
flat angles C4'-P-C4' energy: -33.521
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -45.891
Dist. restrs. and SS energy: 0.554 (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: 297
Temperature: 1.350000
Total energy: -615.022371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.022371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.539422 (E_RNA)
where:
Base-Base interactions energy: -460.017
where: short stacking energy: -191.496
Base-Backbone interact. energy: 2.096
local terms energy: -157.618702
where:
bonds (distance) C4'-P energy: -21.732
bonds (distance) P-C4' energy: -31.377
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -19.131
tors. eta vs tors. theta energy: -55.051
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -727.752072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.752072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.032017 (E_RNA)
where:
Base-Base interactions energy: -513.964
where: short stacking energy: -213.286
Base-Backbone interact. energy: -2.520
local terms energy: -211.547450
where:
bonds (distance) C4'-P energy: -36.630
bonds (distance) P-C4' energy: -41.119
flat angles C4'-P-C4' energy: -42.989
flat angles P-C4'-P energy: -32.063
tors. eta vs tors. theta energy: -58.746
Dist. restrs. and SS energy: 0.280 (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: 5
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -685.628620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.628620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.032506 (E_RNA)
where:
Base-Base interactions energy: -495.599
where: short stacking energy: -196.844
Base-Backbone interact. energy: -0.199
local terms energy: -190.234606
where:
bonds (distance) C4'-P energy: -37.542
bonds (distance) P-C4' energy: -34.482
flat angles C4'-P-C4' energy: -41.503
flat angles P-C4'-P energy: -26.390
tors. eta vs tors. theta energy: -50.318
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -683.403028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.403028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.465231 (E_RNA)
where:
Base-Base interactions energy: -499.849
where: short stacking energy: -205.476
Base-Backbone interact. energy: -0.225
local terms energy: -183.390952
where:
bonds (distance) C4'-P energy: -32.114
bonds (distance) P-C4' energy: -33.059
flat angles C4'-P-C4' energy: -37.455
flat angles P-C4'-P energy: -27.060
tors. eta vs tors. theta energy: -53.702
Dist. restrs. and SS energy: 0.062 (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: 7
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -677.153359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.153359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.403971 (E_RNA)
where:
Base-Base interactions energy: -483.184
where: short stacking energy: -203.354
Base-Backbone interact. energy: 1.245
local terms energy: -195.464526
where:
bonds (distance) C4'-P energy: -36.266
bonds (distance) P-C4' energy: -29.505
flat angles C4'-P-C4' energy: -41.686
flat angles P-C4'-P energy: -33.241
tors. eta vs tors. theta energy: -54.767
Dist. restrs. and SS energy: 0.251 (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: 9
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -666.294445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.294445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.700139 (E_RNA)
where:
Base-Base interactions energy: -484.078
where: short stacking energy: -201.025
Base-Backbone interact. energy: 0.686
local terms energy: -183.307725
where:
bonds (distance) C4'-P energy: -27.940
bonds (distance) P-C4' energy: -31.946
flat angles C4'-P-C4' energy: -42.528
flat angles P-C4'-P energy: -29.163
tors. eta vs tors. theta energy: -51.731
Dist. restrs. and SS energy: 0.406 (S_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: 298
Temperature: 1.150000
Total energy: -663.481415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.481415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.022775 (E_RNA)
where:
Base-Base interactions energy: -475.652
where: short stacking energy: -208.175
Base-Backbone interact. energy: -0.839
local terms energy: -187.531745
where:
bonds (distance) C4'-P energy: -32.304
bonds (distance) P-C4' energy: -26.514
flat angles C4'-P-C4' energy: -36.665
flat angles P-C4'-P energy: -31.238
tors. eta vs tors. theta energy: -60.810
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -650.230168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.230168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.651697 (E_RNA)
where:
Base-Base interactions energy: -475.857
where: short stacking energy: -189.970
Base-Backbone interact. energy: -0.087
local terms energy: -174.707429
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -31.134
flat angles C4'-P-C4' energy: -36.306
flat angles P-C4'-P energy: -31.271
tors. eta vs tors. theta energy: -46.743
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -621.761867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.761867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.143758 (E_RNA)
where:
Base-Base interactions energy: -454.157
where: short stacking energy: -182.957
Base-Backbone interact. energy: -0.237
local terms energy: -167.750091
where:
bonds (distance) C4'-P energy: -29.406
bonds (distance) P-C4' energy: -29.591
flat angles C4'-P-C4' energy: -36.452
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -50.523
Dist. restrs. and SS energy: 0.382 (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: 298
Temperature: 1.300000
Total energy: -634.863089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.863089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.540726 (E_RNA)
where:
Base-Base interactions energy: -449.580
where: short stacking energy: -184.962
Base-Backbone interact. energy: 0.011
local terms energy: -185.972283
where:
bonds (distance) C4'-P energy: -30.226
bonds (distance) P-C4' energy: -35.952
flat angles C4'-P-C4' energy: -36.528
flat angles P-C4'-P energy: -33.051
tors. eta vs tors. theta energy: -50.216
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -586.470095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.470095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.755885 (E_RNA)
where:
Base-Base interactions energy: -421.315
where: short stacking energy: -170.222
Base-Backbone interact. energy: -0.412
local terms energy: -166.029476
where:
bonds (distance) C4'-P energy: -31.217
bonds (distance) P-C4' energy: -32.607
flat angles C4'-P-C4' energy: -30.977
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -48.019
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -724.402854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.402854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.937813 (E_RNA)
where:
Base-Base interactions energy: -515.343
where: short stacking energy: -215.230
Base-Backbone interact. energy: -1.843
local terms energy: -207.752095
where:
bonds (distance) C4'-P energy: -31.386
bonds (distance) P-C4' energy: -41.881
flat angles C4'-P-C4' energy: -44.037
flat angles P-C4'-P energy: -30.185
tors. eta vs tors. theta energy: -60.263
Dist. restrs. and SS energy: 0.535 (S_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: 299
Temperature: 0.950000
Total energy: -701.515250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.515250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.688625 (E_RNA)
where:
Base-Base interactions energy: -502.661
where: short stacking energy: -210.284
Base-Backbone interact. energy: -0.650
local terms energy: -198.377610
where:
bonds (distance) C4'-P energy: -37.415
bonds (distance) P-C4' energy: -34.718
flat angles C4'-P-C4' energy: -41.869
flat angles P-C4'-P energy: -28.896
tors. eta vs tors. theta energy: -55.480
Dist. restrs. and SS energy: 0.173 (S_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: 299
Temperature: 1.000000
Total energy: -696.025098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.025098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.426230 (E_RNA)
where:
Base-Base interactions energy: -491.736
where: short stacking energy: -218.787
Base-Backbone interact. energy: -0.140
local terms energy: -204.549381
where:
bonds (distance) C4'-P energy: -34.929
bonds (distance) P-C4' energy: -40.660
flat angles C4'-P-C4' energy: -43.495
flat angles P-C4'-P energy: -27.478
tors. eta vs tors. theta energy: -57.988
Dist. restrs. and SS energy: 0.401 (S_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: -676.031408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.031408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.295703 (E_RNA)
where:
Base-Base interactions energy: -481.981
where: short stacking energy: -207.213
Base-Backbone interact. energy: -0.563
local terms energy: -193.752196
where:
bonds (distance) C4'-P energy: -29.771
bonds (distance) P-C4' energy: -33.035
flat angles C4'-P-C4' energy: -42.146
flat angles P-C4'-P energy: -33.031
tors. eta vs tors. theta energy: -55.770
Dist. restrs. and SS energy: 0.264 (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: 7
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -677.655587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.655587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.998624 (E_RNA)
where:
Base-Base interactions energy: -479.725
where: short stacking energy: -195.894
Base-Backbone interact. energy: -0.380
local terms energy: -197.893240
where:
bonds (distance) C4'-P energy: -37.276
bonds (distance) P-C4' energy: -35.686
flat angles C4'-P-C4' energy: -37.770
flat angles P-C4'-P energy: -29.929
tors. eta vs tors. theta energy: -57.232
Dist. restrs. and SS energy: 0.343 (S_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: 299
Temperature: 1.150000
Total energy: -639.134039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.134039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.481706 (E_RNA)
where:
Base-Base interactions energy: -461.126
where: short stacking energy: -185.427
Base-Backbone interact. energy: -0.159
local terms energy: -178.197376
where:
bonds (distance) C4'-P energy: -37.000
bonds (distance) P-C4' energy: -29.158
flat angles C4'-P-C4' energy: -38.551
flat angles P-C4'-P energy: -25.787
tors. eta vs tors. theta energy: -47.701
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -636.391673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.391673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.628611 (E_RNA)
where:
Base-Base interactions energy: -448.300
where: short stacking energy: -190.311
Base-Backbone interact. energy: 0.571
local terms energy: -188.899910
where:
bonds (distance) C4'-P energy: -37.522
bonds (distance) P-C4' energy: -40.810
flat angles C4'-P-C4' energy: -40.762
flat angles P-C4'-P energy: -24.075
tors. eta vs tors. theta energy: -45.730
Dist. restrs. and SS energy: 0.237 (S_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: 299
Temperature: 1.250000
Total energy: -615.601603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.601603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.759342 (E_RNA)
where:
Base-Base interactions energy: -432.560
where: short stacking energy: -171.477
Base-Backbone interact. energy: -0.600
local terms energy: -183.599580
where:
bonds (distance) C4'-P energy: -36.035
bonds (distance) P-C4' energy: -41.662
flat angles C4'-P-C4' energy: -31.731
flat angles P-C4'-P energy: -29.763
tors. eta vs tors. theta energy: -44.409
Dist. restrs. and SS energy: 1.158 (S_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: 299
Temperature: 1.300000
Total energy: -608.719605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.719605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.473080 (E_RNA)
where:
Base-Base interactions energy: -436.806
where: short stacking energy: -180.686
Base-Backbone interact. energy: -0.375
local terms energy: -172.292622
where:
bonds (distance) C4'-P energy: -32.389
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -34.136
flat angles P-C4'-P energy: -21.006
tors. eta vs tors. theta energy: -54.276
Dist. restrs. and SS energy: 0.753 (S_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: 299
Temperature: 1.350000
Total energy: -603.098090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.098090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.937264 (E_RNA)
where:
Base-Base interactions energy: -429.283
where: short stacking energy: -176.253
Base-Backbone interact. energy: -0.819
local terms energy: -173.835489
where:
bonds (distance) C4'-P energy: -34.961
bonds (distance) P-C4' energy: -21.933
flat angles C4'-P-C4' energy: -38.225
flat angles P-C4'-P energy: -29.707
tors. eta vs tors. theta energy: -49.009
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -736.819857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.819857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.876668 (E_RNA)
where:
Base-Base interactions energy: -529.250
where: short stacking energy: -223.844
Base-Backbone interact. energy: -0.298
local terms energy: -207.328318
where:
bonds (distance) C4'-P energy: -34.127
bonds (distance) P-C4' energy: -37.653
flat angles C4'-P-C4' energy: -44.646
flat angles P-C4'-P energy: -31.980
tors. eta vs tors. theta energy: -58.923
Dist. restrs. and SS energy: 0.057 (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: 300
Temperature: 0.950000
Total energy: -702.082879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.082879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.278496 (E_RNA)
where:
Base-Base interactions energy: -503.473
where: short stacking energy: -204.515
Base-Backbone interact. energy: -0.167
local terms energy: -198.638392
where:
bonds (distance) C4'-P energy: -42.353
bonds (distance) P-C4' energy: -33.797
flat angles C4'-P-C4' energy: -39.844
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -56.051
Dist. restrs. and SS energy: 0.196 (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: 300
Temperature: 1.000000
Total energy: -672.171663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.171663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.903566 (E_RNA)
where:
Base-Base interactions energy: -467.573
where: short stacking energy: -196.119
Base-Backbone interact. energy: -0.173
local terms energy: -205.157627
where:
bonds (distance) C4'-P energy: -38.358
bonds (distance) P-C4' energy: -40.649
flat angles C4'-P-C4' energy: -41.812
flat angles P-C4'-P energy: -26.962
tors. eta vs tors. theta energy: -57.377
Dist. restrs. and SS energy: 0.732 (S_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: 300
Temperature: 1.050000
Total energy: -673.831750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.831750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.082726 (E_RNA)
where:
Base-Base interactions energy: -478.450
where: short stacking energy: -195.236
Base-Backbone interact. energy: 2.707
local terms energy: -198.340273
where:
bonds (distance) C4'-P energy: -41.890
bonds (distance) P-C4' energy: -32.883
flat angles C4'-P-C4' energy: -41.758
flat angles P-C4'-P energy: -25.588
tors. eta vs tors. theta energy: -56.222
Dist. restrs. and SS energy: 0.251 (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: 7
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -664.826106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.826106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.340495 (E_RNA)
where:
Base-Base interactions energy: -470.762
where: short stacking energy: -197.731
Base-Backbone interact. energy: -0.366
local terms energy: -194.212538
where:
bonds (distance) C4'-P energy: -38.046
bonds (distance) P-C4' energy: -34.554
flat angles C4'-P-C4' energy: -42.333
flat angles P-C4'-P energy: -29.277
tors. eta vs tors. theta energy: -50.003
Dist. restrs. and SS energy: 0.514 (S_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: 300
Temperature: 1.150000
Total energy: -663.855641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.855641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.094393 (E_RNA)
where:
Base-Base interactions energy: -473.137
where: short stacking energy: -191.771
Base-Backbone interact. energy: -0.006
local terms energy: -190.951741
where:
bonds (distance) C4'-P energy: -30.409
bonds (distance) P-C4' energy: -38.111
flat angles C4'-P-C4' energy: -36.516
flat angles P-C4'-P energy: -32.691
tors. eta vs tors. theta energy: -53.224
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -642.600080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.600080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.945347 (E_RNA)
where:
Base-Base interactions energy: -460.318
where: short stacking energy: -185.810
Base-Backbone interact. energy: 0.752
local terms energy: -183.379539
where:
bonds (distance) C4'-P energy: -33.483
bonds (distance) P-C4' energy: -31.127
flat angles C4'-P-C4' energy: -39.065
flat angles P-C4'-P energy: -30.314
tors. eta vs tors. theta energy: -49.391
Dist. restrs. and SS energy: 0.345 (S_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: 300
Temperature: 1.250000
Total energy: -628.647585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.647585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.439131 (E_RNA)
where:
Base-Base interactions energy: -453.798
where: short stacking energy: -185.718
Base-Backbone interact. energy: -0.570
local terms energy: -175.071528
where:
bonds (distance) C4'-P energy: -25.652
bonds (distance) P-C4' energy: -28.649
flat angles C4'-P-C4' energy: -39.862
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -57.920
Dist. restrs. and SS energy: 0.792 (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: 8
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -632.461991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.461991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.887431 (E_RNA)
where:
Base-Base interactions energy: -451.458
where: short stacking energy: -183.120
Base-Backbone interact. energy: -0.854
local terms energy: -180.576099
where:
bonds (distance) C4'-P energy: -35.786
bonds (distance) P-C4' energy: -33.437
flat angles C4'-P-C4' energy: -37.934
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -48.984
Dist. restrs. and SS energy: 0.425 (S_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: 300
Temperature: 1.350000
Total energy: -603.621937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.621937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.255758 (E_RNA)
where:
Base-Base interactions energy: -421.369
where: short stacking energy: -168.302
Base-Backbone interact. energy: -1.493
local terms energy: -181.394289
where:
bonds (distance) C4'-P energy: -29.786
bonds (distance) P-C4' energy: -33.058
flat angles C4'-P-C4' energy: -40.509
flat angles P-C4'-P energy: -31.454
tors. eta vs tors. theta energy: -46.587
Dist. restrs. and SS energy: 0.634 (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: 3
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -730.144964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.144964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.488800 (E_RNA)
where:
Base-Base interactions energy: -524.637
where: short stacking energy: -219.623
Base-Backbone interact. energy: 1.404
local terms energy: -207.255908
where:
bonds (distance) C4'-P energy: -37.450
bonds (distance) P-C4' energy: -45.454
flat angles C4'-P-C4' energy: -41.380
flat angles P-C4'-P energy: -26.815
tors. eta vs tors. theta energy: -56.157
Dist. restrs. and SS energy: 0.344 (S_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: 301
Temperature: 0.950000
Total energy: -701.158339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.158339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.258991 (E_RNA)
where:
Base-Base interactions energy: -494.149
where: short stacking energy: -199.704
Base-Backbone interact. energy: -0.399
local terms energy: -206.711021
where:
bonds (distance) C4'-P energy: -42.985
bonds (distance) P-C4' energy: -41.287
flat angles C4'-P-C4' energy: -38.174
flat angles P-C4'-P energy: -27.809
tors. eta vs tors. theta energy: -56.456
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -682.341670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.341670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.672084 (E_RNA)
where:
Base-Base interactions energy: -489.030
where: short stacking energy: -208.049
Base-Backbone interact. energy: -0.126
local terms energy: -193.516479
where:
bonds (distance) C4'-P energy: -41.419
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -40.080
flat angles P-C4'-P energy: -29.854
tors. eta vs tors. theta energy: -51.435
Dist. restrs. and SS energy: 0.330 (S_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: 301
Temperature: 1.050000
Total energy: -680.797489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.797489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.200611 (E_RNA)
where:
Base-Base interactions energy: -478.976
where: short stacking energy: -204.986
Base-Backbone interact. energy: -0.395
local terms energy: -201.829825
where:
bonds (distance) C4'-P energy: -36.767
bonds (distance) P-C4' energy: -37.476
flat angles C4'-P-C4' energy: -44.430
flat angles P-C4'-P energy: -30.654
tors. eta vs tors. theta energy: -52.502
Dist. restrs. and SS energy: 0.403 (S_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: 301
Temperature: 1.100000
Total energy: -666.469984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.469984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.118160 (E_RNA)
where:
Base-Base interactions energy: -477.714
where: short stacking energy: -197.512
Base-Backbone interact. energy: 0.954
local terms energy: -190.358025
where:
bonds (distance) C4'-P energy: -29.714
bonds (distance) P-C4' energy: -39.487
flat angles C4'-P-C4' energy: -42.476
flat angles P-C4'-P energy: -29.384
tors. eta vs tors. theta energy: -49.296
Dist. restrs. and SS energy: 0.648 (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: 2
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -663.335847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.335847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.875446 (E_RNA)
where:
Base-Base interactions energy: -483.815
where: short stacking energy: -198.703
Base-Backbone interact. energy: -0.025
local terms energy: -180.034747
where:
bonds (distance) C4'-P energy: -20.140
bonds (distance) P-C4' energy: -33.502
flat angles C4'-P-C4' energy: -38.699
flat angles P-C4'-P energy: -29.348
tors. eta vs tors. theta energy: -58.346
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -629.448153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.448153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.920768 (E_RNA)
where:
Base-Base interactions energy: -444.975
where: short stacking energy: -179.713
Base-Backbone interact. energy: -0.148
local terms energy: -185.797614
where:
bonds (distance) C4'-P energy: -30.380
bonds (distance) P-C4' energy: -31.560
flat angles C4'-P-C4' energy: -43.093
flat angles P-C4'-P energy: -29.939
tors. eta vs tors. theta energy: -50.826
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -627.131287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.131287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.000340 (E_RNA)
where:
Base-Base interactions energy: -462.561
where: short stacking energy: -186.399
Base-Backbone interact. energy: -0.319
local terms energy: -165.120956
where:
bonds (distance) C4'-P energy: -25.514
bonds (distance) P-C4' energy: -30.417
flat angles C4'-P-C4' energy: -33.882
flat angles P-C4'-P energy: -27.765
tors. eta vs tors. theta energy: -47.543
Dist. restrs. and SS energy: 0.869 (S_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: 301
Temperature: 1.300000
Total energy: -622.541111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.541111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.095751 (E_RNA)
where:
Base-Base interactions energy: -439.385
where: short stacking energy: -171.952
Base-Backbone interact. energy: -0.979
local terms energy: -182.731987
where:
bonds (distance) C4'-P energy: -31.227
bonds (distance) P-C4' energy: -41.893
flat angles C4'-P-C4' energy: -37.242
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -50.142
Dist. restrs. and SS energy: 0.555 (S_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: 301
Temperature: 1.350000
Total energy: -612.456299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.456299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.888863 (E_RNA)
where:
Base-Base interactions energy: -441.319
where: short stacking energy: -173.326
Base-Backbone interact. energy: -1.377
local terms energy: -170.192850
where:
bonds (distance) C4'-P energy: -23.021
bonds (distance) P-C4' energy: -35.690
flat angles C4'-P-C4' energy: -35.188
flat angles P-C4'-P energy: -27.533
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 0.433 (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: 3
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -727.467530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.467530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.624412 (E_RNA)
where:
Base-Base interactions energy: -522.036
where: short stacking energy: -211.533
Base-Backbone interact. energy: -2.856
local terms energy: -202.732684
where:
bonds (distance) C4'-P energy: -38.119
bonds (distance) P-C4' energy: -37.533
flat angles C4'-P-C4' energy: -42.380
flat angles P-C4'-P energy: -25.620
tors. eta vs tors. theta energy: -59.080
Dist. restrs. and SS energy: 0.157 (S_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: 302
Temperature: 0.950000
Total energy: -699.511612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.511612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.732958 (E_RNA)
where:
Base-Base interactions energy: -501.331
where: short stacking energy: -214.772
Base-Backbone interact. energy: -0.135
local terms energy: -198.266917
where:
bonds (distance) C4'-P energy: -34.340
bonds (distance) P-C4' energy: -30.966
flat angles C4'-P-C4' energy: -44.275
flat angles P-C4'-P energy: -31.362
tors. eta vs tors. theta energy: -57.324
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -705.239458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.239458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.390927 (E_RNA)
where:
Base-Base interactions energy: -496.997
where: short stacking energy: -213.877
Base-Backbone interact. energy: 0.071
local terms energy: -208.464692
where:
bonds (distance) C4'-P energy: -36.178
bonds (distance) P-C4' energy: -40.482
flat angles C4'-P-C4' energy: -42.146
flat angles P-C4'-P energy: -26.820
tors. eta vs tors. theta energy: -62.839
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -679.725978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.725978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.165369 (E_RNA)
where:
Base-Base interactions energy: -482.559
where: short stacking energy: -204.478
Base-Backbone interact. energy: -0.403
local terms energy: -197.204001
where:
bonds (distance) C4'-P energy: -32.596
bonds (distance) P-C4' energy: -34.735
flat angles C4'-P-C4' energy: -44.311
flat angles P-C4'-P energy: -25.508
tors. eta vs tors. theta energy: -60.053
Dist. restrs. and SS energy: 0.439 (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: 2
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -666.224781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.224781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.835764 (E_RNA)
where:
Base-Base interactions energy: -475.966
where: short stacking energy: -184.879
Base-Backbone interact. energy: -0.096
local terms energy: -190.773789
where:
bonds (distance) C4'-P energy: -30.296
bonds (distance) P-C4' energy: -35.692
flat angles C4'-P-C4' energy: -44.243
flat angles P-C4'-P energy: -25.738
tors. eta vs tors. theta energy: -54.805
Dist. restrs. and SS energy: 0.611 (S_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: 302
Temperature: 1.150000
Total energy: -661.577364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.577364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.024574 (E_RNA)
where:
Base-Base interactions energy: -470.789
where: short stacking energy: -188.898
Base-Backbone interact. energy: -0.368
local terms energy: -190.867722
where:
bonds (distance) C4'-P energy: -34.342
bonds (distance) P-C4' energy: -32.148
flat angles C4'-P-C4' energy: -40.855
flat angles P-C4'-P energy: -28.535
tors. eta vs tors. theta energy: -54.988
Dist. restrs. and SS energy: 0.447 (S_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: 302
Temperature: 1.200000
Total energy: -634.099740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.099740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.843262 (E_RNA)
where:
Base-Base interactions energy: -460.989
where: short stacking energy: -183.420
Base-Backbone interact. energy: -1.713
local terms energy: -172.141299
where:
bonds (distance) C4'-P energy: -30.901
bonds (distance) P-C4' energy: -30.218
flat angles C4'-P-C4' energy: -39.389
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -48.494
Dist. restrs. and SS energy: 0.744 (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: 4
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -617.184472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.184472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.699151 (E_RNA)
where:
Base-Base interactions energy: -440.494
where: short stacking energy: -178.083
Base-Backbone interact. energy: -1.088
local terms energy: -176.116825
where:
bonds (distance) C4'-P energy: -34.884
bonds (distance) P-C4' energy: -32.692
flat angles C4'-P-C4' energy: -40.433
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -47.944
Dist. restrs. and SS energy: 0.515 (S_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: 302
Temperature: 1.300000
Total energy: -617.025166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.025166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.658429 (E_RNA)
where:
Base-Base interactions energy: -446.069
where: short stacking energy: -172.562
Base-Backbone interact. energy: -2.302
local terms energy: -169.286600
where:
bonds (distance) C4'-P energy: -35.839
bonds (distance) P-C4' energy: -28.602
flat angles C4'-P-C4' energy: -36.295
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -45.264
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -608.474846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.474846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.002538 (E_RNA)
where:
Base-Base interactions energy: -442.335
where: short stacking energy: -179.355
Base-Backbone interact. energy: -1.097
local terms energy: -165.570608
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -33.186
flat angles C4'-P-C4' energy: -39.780
flat angles P-C4'-P energy: -26.309
tors. eta vs tors. theta energy: -40.360
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -713.704334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.704334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.958870 (E_RNA)
where:
Base-Base interactions energy: -518.554
where: short stacking energy: -205.116
Base-Backbone interact. energy: -0.700
local terms energy: -194.704778
where:
bonds (distance) C4'-P energy: -39.027
bonds (distance) P-C4' energy: -33.870
flat angles C4'-P-C4' energy: -38.460
flat angles P-C4'-P energy: -27.707
tors. eta vs tors. theta energy: -55.642
Dist. restrs. and SS energy: 0.255 (S_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: 303
Temperature: 0.950000
Total energy: -711.905626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.905626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.226341 (E_RNA)
where:
Base-Base interactions energy: -512.403
where: short stacking energy: -222.963
Base-Backbone interact. energy: -0.483
local terms energy: -199.340840
where:
bonds (distance) C4'-P energy: -40.519
bonds (distance) P-C4' energy: -34.169
flat angles C4'-P-C4' energy: -41.302
flat angles P-C4'-P energy: -23.893
tors. eta vs tors. theta energy: -59.458
Dist. restrs. and SS energy: 0.321 (S_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: 303
Temperature: 1.000000
Total energy: -702.789744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.789744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.175137 (E_RNA)
where:
Base-Base interactions energy: -493.683
where: short stacking energy: -214.542
Base-Backbone interact. energy: -0.015
local terms energy: -209.477299
where:
bonds (distance) C4'-P energy: -36.336
bonds (distance) P-C4' energy: -33.080
flat angles C4'-P-C4' energy: -41.662
flat angles P-C4'-P energy: -36.534
tors. eta vs tors. theta energy: -61.865
Dist. restrs. and SS energy: 0.385 (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: 2
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -665.802571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.802571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.202310 (E_RNA)
where:
Base-Base interactions energy: -467.944
where: short stacking energy: -189.858
Base-Backbone interact. energy: -1.065
local terms energy: -197.193121
where:
bonds (distance) C4'-P energy: -36.702
bonds (distance) P-C4' energy: -35.250
flat angles C4'-P-C4' energy: -39.025
flat angles P-C4'-P energy: -32.473
tors. eta vs tors. theta energy: -53.744
Dist. restrs. and SS energy: 0.400 (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: 9
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -672.223008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.223008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.540053 (E_RNA)
where:
Base-Base interactions energy: -479.366
where: short stacking energy: -196.491
Base-Backbone interact. energy: -0.183
local terms energy: -192.991480
where:
bonds (distance) C4'-P energy: -33.924
bonds (distance) P-C4' energy: -39.997
flat angles C4'-P-C4' energy: -37.666
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -58.116
Dist. restrs. and SS energy: 0.317 (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: 7
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -651.044963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.044963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.908838 (E_RNA)
where:
Base-Base interactions energy: -463.795
where: short stacking energy: -191.591
Base-Backbone interact. energy: -0.475
local terms energy: -187.638949
where:
bonds (distance) C4'-P energy: -35.328
bonds (distance) P-C4' energy: -30.830
flat angles C4'-P-C4' energy: -34.678
flat angles P-C4'-P energy: -28.558
tors. eta vs tors. theta energy: -58.245
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -638.305570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.305570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.561269 (E_RNA)
where:
Base-Base interactions energy: -459.988
where: short stacking energy: -180.939
Base-Backbone interact. energy: 0.431
local terms energy: -179.003365
where:
bonds (distance) C4'-P energy: -35.842
bonds (distance) P-C4' energy: -33.117
flat angles C4'-P-C4' energy: -38.179
flat angles P-C4'-P energy: -20.152
tors. eta vs tors. theta energy: -51.713
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -633.846727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.846727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.428271 (E_RNA)
where:
Base-Base interactions energy: -448.075
where: short stacking energy: -183.974
Base-Backbone interact. energy: -1.192
local terms energy: -185.161433
where:
bonds (distance) C4'-P energy: -31.720
bonds (distance) P-C4' energy: -30.525
flat angles C4'-P-C4' energy: -34.780
flat angles P-C4'-P energy: -33.378
tors. eta vs tors. theta energy: -54.758
Dist. restrs. and SS energy: 0.582 (S_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: 303
Temperature: 1.300000
Total energy: -604.932412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.932412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.625301 (E_RNA)
where:
Base-Base interactions energy: -433.820
where: short stacking energy: -181.079
Base-Backbone interact. energy: -0.780
local terms energy: -171.025344
where:
bonds (distance) C4'-P energy: -29.857
bonds (distance) P-C4' energy: -26.449
flat angles C4'-P-C4' energy: -36.244
flat angles P-C4'-P energy: -27.557
tors. eta vs tors. theta energy: -50.919
Dist. restrs. and SS energy: 0.693 (S_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: 303
Temperature: 1.350000
Total energy: -607.983797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.983797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.317547 (E_RNA)
where:
Base-Base interactions energy: -447.306
where: short stacking energy: -172.935
Base-Backbone interact. energy: 0.521
local terms energy: -161.532541
where:
bonds (distance) C4'-P energy: -27.915
bonds (distance) P-C4' energy: -35.059
flat angles C4'-P-C4' energy: -37.405
flat angles P-C4'-P energy: -19.321
tors. eta vs tors. theta energy: -41.833
Dist. restrs. and SS energy: 0.334 (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: 3
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -707.186969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.186969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.334211 (E_RNA)
where:
Base-Base interactions energy: -502.658
where: short stacking energy: -196.157
Base-Backbone interact. energy: -0.227
local terms energy: -204.449016
where:
bonds (distance) C4'-P energy: -40.441
bonds (distance) P-C4' energy: -41.562
flat angles C4'-P-C4' energy: -39.177
flat angles P-C4'-P energy: -25.604
tors. eta vs tors. theta energy: -57.665
Dist. restrs. and SS energy: 0.147 (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: 10
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -702.675358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.675358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.998836 (E_RNA)
where:
Base-Base interactions energy: -493.549
where: short stacking energy: -214.925
Base-Backbone interact. energy: -0.788
local terms energy: -208.662120
where:
bonds (distance) C4'-P energy: -35.621
bonds (distance) P-C4' energy: -38.020
flat angles C4'-P-C4' energy: -45.123
flat angles P-C4'-P energy: -31.414
tors. eta vs tors. theta energy: -58.483
Dist. restrs. and SS energy: 0.323 (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: 2
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -692.220622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.220622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.651675 (E_RNA)
where:
Base-Base interactions energy: -490.041
where: short stacking energy: -211.349
Base-Backbone interact. energy: -0.834
local terms energy: -201.776224
where:
bonds (distance) C4'-P energy: -39.835
bonds (distance) P-C4' energy: -34.386
flat angles C4'-P-C4' energy: -42.948
flat angles P-C4'-P energy: -29.089
tors. eta vs tors. theta energy: -55.519
Dist. restrs. and SS energy: 0.431 (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: 5
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -679.669065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.669065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.858027 (E_RNA)
where:
Base-Base interactions energy: -479.948
where: short stacking energy: -198.261
Base-Backbone interact. energy: 0.051
local terms energy: -199.960772
where:
bonds (distance) C4'-P energy: -35.245
bonds (distance) P-C4' energy: -39.154
flat angles C4'-P-C4' energy: -41.211
flat angles P-C4'-P energy: -30.458
tors. eta vs tors. theta energy: -53.892
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -670.186677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.186677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.719836 (E_RNA)
where:
Base-Base interactions energy: -467.313
where: short stacking energy: -195.276
Base-Backbone interact. energy: -0.560
local terms energy: -202.846973
where:
bonds (distance) C4'-P energy: -31.880
bonds (distance) P-C4' energy: -42.298
flat angles C4'-P-C4' energy: -40.928
flat angles P-C4'-P energy: -33.843
tors. eta vs tors. theta energy: -53.898
Dist. restrs. and SS energy: 0.533 (S_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: 304
Temperature: 1.150000
Total energy: -654.630088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.630088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.970728 (E_RNA)
where:
Base-Base interactions energy: -466.690
where: short stacking energy: -193.345
Base-Backbone interact. energy: -1.404
local terms energy: -186.876191
where:
bonds (distance) C4'-P energy: -30.251
bonds (distance) P-C4' energy: -37.473
flat angles C4'-P-C4' energy: -40.233
flat angles P-C4'-P energy: -25.693
tors. eta vs tors. theta energy: -53.226
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -625.582283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.582283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.262064 (E_RNA)
where:
Base-Base interactions energy: -436.429
where: short stacking energy: -170.344
Base-Backbone interact. energy: 1.400
local terms energy: -192.233457
where:
bonds (distance) C4'-P energy: -38.275
bonds (distance) P-C4' energy: -35.133
flat angles C4'-P-C4' energy: -37.301
flat angles P-C4'-P energy: -29.372
tors. eta vs tors. theta energy: -52.152
Dist. restrs. and SS energy: 1.680 (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: 8
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -632.460848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.460848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.601304 (E_RNA)
where:
Base-Base interactions energy: -447.333
where: short stacking energy: -183.619
Base-Backbone interact. energy: -0.541
local terms energy: -184.726833
where:
bonds (distance) C4'-P energy: -30.087
bonds (distance) P-C4' energy: -38.840
flat angles C4'-P-C4' energy: -36.876
flat angles P-C4'-P energy: -26.264
tors. eta vs tors. theta energy: -52.659
Dist. restrs. and SS energy: 0.140 (S_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: 304
Temperature: 1.300000
Total energy: -608.801856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.801856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.259983 (E_RNA)
where:
Base-Base interactions energy: -440.914
where: short stacking energy: -183.870
Base-Backbone interact. energy: 0.981
local terms energy: -169.327332
where:
bonds (distance) C4'-P energy: -28.236
bonds (distance) P-C4' energy: -34.952
flat angles C4'-P-C4' energy: -38.951
flat angles P-C4'-P energy: -25.314
tors. eta vs tors. theta energy: -41.875
Dist. restrs. and SS energy: 0.458 (S_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: 304
Temperature: 1.350000
Total energy: -595.622823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.622823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.405556 (E_RNA)
where:
Base-Base interactions energy: -420.634
where: short stacking energy: -175.034
Base-Backbone interact. energy: -0.427
local terms energy: -175.344693
where:
bonds (distance) C4'-P energy: -32.941
bonds (distance) P-C4' energy: -31.655
flat angles C4'-P-C4' energy: -36.678
flat angles P-C4'-P energy: -26.086
tors. eta vs tors. theta energy: -47.985
Dist. restrs. and SS energy: 0.783 (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: 3
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -724.264830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.264830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.037396 (E_RNA)
where:
Base-Base interactions energy: -514.320
where: short stacking energy: -207.033
Base-Backbone interact. energy: -1.412
local terms energy: -209.304630
where:
bonds (distance) C4'-P energy: -35.190
bonds (distance) P-C4' energy: -41.292
flat angles C4'-P-C4' energy: -46.666
flat angles P-C4'-P energy: -30.150
tors. eta vs tors. theta energy: -56.007
Dist. restrs. and SS energy: 0.773 (S_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: 305
Temperature: 0.950000
Total energy: -707.689289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.689289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.339546 (E_RNA)
where:
Base-Base interactions energy: -498.537
where: short stacking energy: -204.412
Base-Backbone interact. energy: -1.314
local terms energy: -208.488574
where:
bonds (distance) C4'-P energy: -38.091
bonds (distance) P-C4' energy: -41.098
flat angles C4'-P-C4' energy: -43.373
flat angles P-C4'-P energy: -31.831
tors. eta vs tors. theta energy: -54.096
Dist. restrs. and SS energy: 0.650 (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: 10
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -696.231808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.231808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.288711 (E_RNA)
where:
Base-Base interactions energy: -498.625
where: short stacking energy: -202.500
Base-Backbone interact. energy: -0.201
local terms energy: -197.462036
where:
bonds (distance) C4'-P energy: -36.629
bonds (distance) P-C4' energy: -36.889
flat angles C4'-P-C4' energy: -41.224
flat angles P-C4'-P energy: -27.010
tors. eta vs tors. theta energy: -55.710
Dist. restrs. and SS energy: 0.057 (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: 9
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -683.220005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.220005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.538707 (E_RNA)
where:
Base-Base interactions energy: -478.156
where: short stacking energy: -200.682
Base-Backbone interact. energy: -0.362
local terms energy: -205.020013
where:
bonds (distance) C4'-P energy: -39.819
bonds (distance) P-C4' energy: -34.220
flat angles C4'-P-C4' energy: -39.342
flat angles P-C4'-P energy: -32.468
tors. eta vs tors. theta energy: -59.171
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -660.967846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.967846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.278938 (E_RNA)
where:
Base-Base interactions energy: -467.476
where: short stacking energy: -191.097
Base-Backbone interact. energy: -0.956
local terms energy: -192.846640
where:
bonds (distance) C4'-P energy: -36.347
bonds (distance) P-C4' energy: -32.453
flat angles C4'-P-C4' energy: -38.320
flat angles P-C4'-P energy: -29.753
tors. eta vs tors. theta energy: -55.974
Dist. restrs. and SS energy: 0.311 (S_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: 305
Temperature: 1.150000
Total energy: -651.038125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.038125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.847842 (E_RNA)
where:
Base-Base interactions energy: -462.046
where: short stacking energy: -189.064
Base-Backbone interact. energy: -0.468
local terms energy: -189.334125
where:
bonds (distance) C4'-P energy: -28.534
bonds (distance) P-C4' energy: -33.963
flat angles C4'-P-C4' energy: -44.560
flat angles P-C4'-P energy: -28.867
tors. eta vs tors. theta energy: -53.409
Dist. restrs. and SS energy: 0.810 (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: 4
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -634.713554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.713554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.949427 (E_RNA)
where:
Base-Base interactions energy: -457.211
where: short stacking energy: -185.655
Base-Backbone interact. energy: 3.562
local terms energy: -181.299915
where:
bonds (distance) C4'-P energy: -29.941
bonds (distance) P-C4' energy: -35.743
flat angles C4'-P-C4' energy: -33.960
flat angles P-C4'-P energy: -33.240
tors. eta vs tors. theta energy: -48.414
Dist. restrs. and SS energy: 0.236 (S_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: 305
Temperature: 1.250000
Total energy: -631.459259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.459259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.999350 (E_RNA)
where:
Base-Base interactions energy: -447.571
where: short stacking energy: -186.319
Base-Backbone interact. energy: 1.213
local terms energy: -185.640496
where:
bonds (distance) C4'-P energy: -30.713
bonds (distance) P-C4' energy: -34.961
flat angles C4'-P-C4' energy: -38.148
flat angles P-C4'-P energy: -29.376
tors. eta vs tors. theta energy: -52.443
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -621.673446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.673446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.141964 (E_RNA)
where:
Base-Base interactions energy: -454.777
where: short stacking energy: -186.090
Base-Backbone interact. energy: -0.608
local terms energy: -166.756693
where:
bonds (distance) C4'-P energy: -22.143
bonds (distance) P-C4' energy: -30.901
flat angles C4'-P-C4' energy: -37.788
flat angles P-C4'-P energy: -25.742
tors. eta vs tors. theta energy: -50.184
Dist. restrs. and SS energy: 0.469 (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: 6
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -608.214517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.214517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.429342 (E_RNA)
where:
Base-Base interactions energy: -448.830
where: short stacking energy: -175.472
Base-Backbone interact. energy: -1.004
local terms energy: -158.595058
where:
bonds (distance) C4'-P energy: -23.229
bonds (distance) P-C4' energy: -26.766
flat angles C4'-P-C4' energy: -37.771
flat angles P-C4'-P energy: -20.938
tors. eta vs tors. theta energy: -49.891
Dist. restrs. and SS energy: 0.215 (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: 3
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -728.063900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.063900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.584314 (E_RNA)
where:
Base-Base interactions energy: -518.958
where: short stacking energy: -217.719
Base-Backbone interact. energy: -0.183
local terms energy: -209.442774
where:
bonds (distance) C4'-P energy: -35.992
bonds (distance) P-C4' energy: -42.899
flat angles C4'-P-C4' energy: -40.030
flat angles P-C4'-P energy: -35.283
tors. eta vs tors. theta energy: -55.238
Dist. restrs. and SS energy: 0.520 (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: 2
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -708.948165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.948165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.392202 (E_RNA)
where:
Base-Base interactions energy: -495.940
where: short stacking energy: -208.519
Base-Backbone interact. energy: -0.463
local terms energy: -212.989254
where:
bonds (distance) C4'-P energy: -37.600
bonds (distance) P-C4' energy: -44.239
flat angles C4'-P-C4' energy: -41.144
flat angles P-C4'-P energy: -34.680
tors. eta vs tors. theta energy: -55.326
Dist. restrs. and SS energy: 0.444 (S_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: 306
Temperature: 1.000000
Total energy: -685.444342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.444342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.809966 (E_RNA)
where:
Base-Base interactions energy: -479.705
where: short stacking energy: -208.545
Base-Backbone interact. energy: -1.018
local terms energy: -205.086683
where:
bonds (distance) C4'-P energy: -34.455
bonds (distance) P-C4' energy: -40.419
flat angles C4'-P-C4' energy: -44.362
flat angles P-C4'-P energy: -34.130
tors. eta vs tors. theta energy: -51.721
Dist. restrs. and SS energy: 0.366 (S_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: 306
Temperature: 1.050000
Total energy: -679.460012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.460012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.721875 (E_RNA)
where:
Base-Base interactions energy: -484.494
where: short stacking energy: -199.746
Base-Backbone interact. energy: -0.075
local terms energy: -195.152495
where:
bonds (distance) C4'-P energy: -30.148
bonds (distance) P-C4' energy: -39.072
flat angles C4'-P-C4' energy: -43.258
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -57.450
Dist. restrs. and SS energy: 0.262 (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: 7
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -664.874116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.874116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.971443 (E_RNA)
where:
Base-Base interactions energy: -473.454
where: short stacking energy: -195.866
Base-Backbone interact. energy: 0.068
local terms energy: -191.585465
where:
bonds (distance) C4'-P energy: -23.335
bonds (distance) P-C4' energy: -41.345
flat angles C4'-P-C4' energy: -39.031
flat angles P-C4'-P energy: -32.152
tors. eta vs tors. theta energy: -55.723
Dist. restrs. and SS energy: 0.097 (S_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: 306
Temperature: 1.150000
Total energy: -651.553400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.553400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.154765 (E_RNA)
where:
Base-Base interactions energy: -458.730
where: short stacking energy: -198.039
Base-Backbone interact. energy: -0.800
local terms energy: -192.624628
where:
bonds (distance) C4'-P energy: -34.310
bonds (distance) P-C4' energy: -39.422
flat angles C4'-P-C4' energy: -42.541
flat angles P-C4'-P energy: -28.944
tors. eta vs tors. theta energy: -47.408
Dist. restrs. and SS energy: 0.601 (S_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: 306
Temperature: 1.200000
Total energy: -635.460338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.460338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.153378 (E_RNA)
where:
Base-Base interactions energy: -464.917
where: short stacking energy: -194.458
Base-Backbone interact. energy: -0.074
local terms energy: -171.162512
where:
bonds (distance) C4'-P energy: -27.680
bonds (distance) P-C4' energy: -31.756
flat angles C4'-P-C4' energy: -41.320
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -49.036
Dist. restrs. and SS energy: 0.693 (S_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: 306
Temperature: 1.250000
Total energy: -619.874382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.874382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.468090 (E_RNA)
where:
Base-Base interactions energy: -447.756
where: short stacking energy: -182.512
Base-Backbone interact. energy: 0.849
local terms energy: -173.560951
where:
bonds (distance) C4'-P energy: -27.354
bonds (distance) P-C4' energy: -41.661
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -26.477
tors. eta vs tors. theta energy: -46.429
Dist. restrs. and SS energy: 0.594 (S_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: 306
Temperature: 1.300000
Total energy: -622.502358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.502358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.721467 (E_RNA)
where:
Base-Base interactions energy: -452.249
where: short stacking energy: -183.409
Base-Backbone interact. energy: -0.838
local terms energy: -169.634578
where:
bonds (distance) C4'-P energy: -34.575
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -26.350
tors. eta vs tors. theta energy: -49.300
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -614.662928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.662928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.048052 (E_RNA)
where:
Base-Base interactions energy: -447.383
where: short stacking energy: -185.860
Base-Backbone interact. energy: -0.514
local terms energy: -167.150787
where:
bonds (distance) C4'-P energy: -27.295
bonds (distance) P-C4' energy: -22.403
flat angles C4'-P-C4' energy: -42.338
flat angles P-C4'-P energy: -19.105
tors. eta vs tors. theta energy: -56.010
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -718.553206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.553206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.793990 (E_RNA)
where:
Base-Base interactions energy: -502.409
where: short stacking energy: -204.783
Base-Backbone interact. energy: -0.257
local terms energy: -216.128006
where:
bonds (distance) C4'-P energy: -37.471
bonds (distance) P-C4' energy: -41.086
flat angles C4'-P-C4' energy: -46.336
flat angles P-C4'-P energy: -29.683
tors. eta vs tors. theta energy: -61.553
Dist. restrs. and SS energy: 0.241 (S_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: 307
Temperature: 0.950000
Total energy: -707.746054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.746054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.013646 (E_RNA)
where:
Base-Base interactions energy: -509.602
where: short stacking energy: -218.926
Base-Backbone interact. energy: -0.548
local terms energy: -197.864065
where:
bonds (distance) C4'-P energy: -38.065
bonds (distance) P-C4' energy: -30.637
flat angles C4'-P-C4' energy: -44.135
flat angles P-C4'-P energy: -27.986
tors. eta vs tors. theta energy: -57.041
Dist. restrs. and SS energy: 0.268 (S_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: 307
Temperature: 1.000000
Total energy: -695.895794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.895794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.481559 (E_RNA)
where:
Base-Base interactions energy: -494.332
where: short stacking energy: -217.170
Base-Backbone interact. energy: 0.132
local terms energy: -202.281735
where:
bonds (distance) C4'-P energy: -36.712
bonds (distance) P-C4' energy: -29.811
flat angles C4'-P-C4' energy: -43.497
flat angles P-C4'-P energy: -34.161
tors. eta vs tors. theta energy: -58.101
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -666.119010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.119010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.783625 (E_RNA)
where:
Base-Base interactions energy: -471.611
where: short stacking energy: -200.468
Base-Backbone interact. energy: -0.706
local terms energy: -194.466208
where:
bonds (distance) C4'-P energy: -32.548
bonds (distance) P-C4' energy: -37.264
flat angles C4'-P-C4' energy: -42.552
flat angles P-C4'-P energy: -26.670
tors. eta vs tors. theta energy: -55.432
Dist. restrs. and SS energy: 0.665 (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: 10
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -652.129445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.129445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.772569 (E_RNA)
where:
Base-Base interactions energy: -472.822
where: short stacking energy: -202.039
Base-Backbone interact. energy: -0.549
local terms energy: -179.402299
where:
bonds (distance) C4'-P energy: -30.202
bonds (distance) P-C4' energy: -35.817
flat angles C4'-P-C4' energy: -37.732
flat angles P-C4'-P energy: -22.669
tors. eta vs tors. theta energy: -52.982
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -663.620655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.620655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.842212 (E_RNA)
where:
Base-Base interactions energy: -474.663
where: short stacking energy: -204.685
Base-Backbone interact. energy: -0.166
local terms energy: -189.013638
where:
bonds (distance) C4'-P energy: -33.304
bonds (distance) P-C4' energy: -31.800
flat angles C4'-P-C4' energy: -40.728
flat angles P-C4'-P energy: -27.923
tors. eta vs tors. theta energy: -55.259
Dist. restrs. and SS energy: 0.222 (S_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: 307
Temperature: 1.200000
Total energy: -637.365396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.365396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.900375 (E_RNA)
where:
Base-Base interactions energy: -458.692
where: short stacking energy: -187.435
Base-Backbone interact. energy: -0.630
local terms energy: -178.578315
where:
bonds (distance) C4'-P energy: -24.424
bonds (distance) P-C4' energy: -34.514
flat angles C4'-P-C4' energy: -37.438
flat angles P-C4'-P energy: -30.457
tors. eta vs tors. theta energy: -51.745
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -622.000108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.000108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.589035 (E_RNA)
where:
Base-Base interactions energy: -445.056
where: short stacking energy: -173.583
Base-Backbone interact. energy: -0.441
local terms energy: -177.092334
where:
bonds (distance) C4'-P energy: -30.860
bonds (distance) P-C4' energy: -35.544
flat angles C4'-P-C4' energy: -35.460
flat angles P-C4'-P energy: -28.188
tors. eta vs tors. theta energy: -47.041
Dist. restrs. and SS energy: 0.589 (S_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: 307
Temperature: 1.300000
Total energy: -618.023015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.023015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.511260 (E_RNA)
where:
Base-Base interactions energy: -442.802
where: short stacking energy: -177.555
Base-Backbone interact. energy: -0.136
local terms energy: -175.573576
where:
bonds (distance) C4'-P energy: -37.911
bonds (distance) P-C4' energy: -32.080
flat angles C4'-P-C4' energy: -35.004
flat angles P-C4'-P energy: -15.501
tors. eta vs tors. theta energy: -55.077
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -599.689466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.689466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.308648 (E_RNA)
where:
Base-Base interactions energy: -431.020
where: short stacking energy: -172.455
Base-Backbone interact. energy: 1.688
local terms energy: -170.976763
where:
bonds (distance) C4'-P energy: -33.208
bonds (distance) P-C4' energy: -27.029
flat angles C4'-P-C4' energy: -40.459
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -50.384
Dist. restrs. and SS energy: 0.619 (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: 3
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -723.841328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.841328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.049876 (E_RNA)
where:
Base-Base interactions energy: -504.269
where: short stacking energy: -210.533
Base-Backbone interact. energy: -0.993
local terms energy: -218.788049
where:
bonds (distance) C4'-P energy: -41.468
bonds (distance) P-C4' energy: -39.904
flat angles C4'-P-C4' energy: -46.177
flat angles P-C4'-P energy: -30.801
tors. eta vs tors. theta energy: -60.438
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -707.511935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.511935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.759229 (E_RNA)
where:
Base-Base interactions energy: -504.907
where: short stacking energy: -212.064
Base-Backbone interact. energy: -0.160
local terms energy: -202.692035
where:
bonds (distance) C4'-P energy: -30.655
bonds (distance) P-C4' energy: -35.045
flat angles C4'-P-C4' energy: -46.979
flat angles P-C4'-P energy: -29.900
tors. eta vs tors. theta energy: -60.114
Dist. restrs. and SS energy: 0.247 (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: 9
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -700.766394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.766394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.034655 (E_RNA)
where:
Base-Base interactions energy: -481.223
where: short stacking energy: -210.804
Base-Backbone interact. energy: -0.087
local terms energy: -219.725113
where:
bonds (distance) C4'-P energy: -40.710
bonds (distance) P-C4' energy: -42.508
flat angles C4'-P-C4' energy: -43.500
flat angles P-C4'-P energy: -34.016
tors. eta vs tors. theta energy: -58.990
Dist. restrs. and SS energy: 0.268 (S_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: 308
Temperature: 1.050000
Total energy: -696.157757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.157757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.400930 (E_RNA)
where:
Base-Base interactions energy: -492.501
where: short stacking energy: -204.437
Base-Backbone interact. energy: -0.329
local terms energy: -203.570781
where:
bonds (distance) C4'-P energy: -31.819
bonds (distance) P-C4' energy: -39.905
flat angles C4'-P-C4' energy: -41.288
flat angles P-C4'-P energy: -29.712
tors. eta vs tors. theta energy: -60.847
Dist. restrs. and SS energy: 0.243 (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: 4
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -662.464526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.464526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.742156 (E_RNA)
where:
Base-Base interactions energy: -472.858
where: short stacking energy: -186.947
Base-Backbone interact. energy: -0.247
local terms energy: -189.637866
where:
bonds (distance) C4'-P energy: -33.877
bonds (distance) P-C4' energy: -32.834
flat angles C4'-P-C4' energy: -39.041
flat angles P-C4'-P energy: -29.125
tors. eta vs tors. theta energy: -54.761
Dist. restrs. and SS energy: 0.278 (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: 10
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -663.305461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.305461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.540608 (E_RNA)
where:
Base-Base interactions energy: -459.842
where: short stacking energy: -196.256
Base-Backbone interact. energy: 0.600
local terms energy: -204.298383
where:
bonds (distance) C4'-P energy: -37.030
bonds (distance) P-C4' energy: -38.008
flat angles C4'-P-C4' energy: -44.504
flat angles P-C4'-P energy: -29.372
tors. eta vs tors. theta energy: -55.384
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -654.904721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.904721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.313576 (E_RNA)
where:
Base-Base interactions energy: -474.350
where: short stacking energy: -195.235
Base-Backbone interact. energy: -0.357
local terms energy: -180.606452
where:
bonds (distance) C4'-P energy: -32.242
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -34.826
flat angles P-C4'-P energy: -25.784
tors. eta vs tors. theta energy: -55.896
Dist. restrs. and SS energy: 0.409 (S_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: 308
Temperature: 1.250000
Total energy: -628.338595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.338595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.678050 (E_RNA)
where:
Base-Base interactions energy: -451.444
where: short stacking energy: -184.624
Base-Backbone interact. energy: -0.557
local terms energy: -177.677615
where:
bonds (distance) C4'-P energy: -30.382
bonds (distance) P-C4' energy: -36.681
flat angles C4'-P-C4' energy: -35.964
flat angles P-C4'-P energy: -25.492
tors. eta vs tors. theta energy: -49.159
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: 9, replica: 8
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -612.806894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.806894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.334177 (E_RNA)
where:
Base-Base interactions energy: -454.444
where: short stacking energy: -188.541
Base-Backbone interact. energy: -0.026
local terms energy: -158.864175
where:
bonds (distance) C4'-P energy: -32.644
bonds (distance) P-C4' energy: -21.745
flat angles C4'-P-C4' energy: -39.230
flat angles P-C4'-P energy: -16.648
tors. eta vs tors. theta energy: -48.597
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -618.863223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.863223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.172425 (E_RNA)
where:
Base-Base interactions energy: -455.372
where: short stacking energy: -182.028
Base-Backbone interact. energy: -0.382
local terms energy: -163.418312
where:
bonds (distance) C4'-P energy: -27.436
bonds (distance) P-C4' energy: -31.574
flat angles C4'-P-C4' energy: -35.753
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -45.579
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -707.219688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.219688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.548926 (E_RNA)
where:
Base-Base interactions energy: -506.094
where: short stacking energy: -212.339
Base-Backbone interact. energy: -0.491
local terms energy: -200.963810
where:
bonds (distance) C4'-P energy: -35.771
bonds (distance) P-C4' energy: -36.270
flat angles C4'-P-C4' energy: -37.450
flat angles P-C4'-P energy: -32.599
tors. eta vs tors. theta energy: -58.873
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -718.021120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.021120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.390127 (E_RNA)
where:
Base-Base interactions energy: -504.311
where: short stacking energy: -215.415
Base-Backbone interact. energy: -0.334
local terms energy: -213.745180
where:
bonds (distance) C4'-P energy: -33.857
bonds (distance) P-C4' energy: -43.844
flat angles C4'-P-C4' energy: -44.150
flat angles P-C4'-P energy: -30.384
tors. eta vs tors. theta energy: -61.511
Dist. restrs. and SS energy: 0.369 (S_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: 309
Temperature: 1.000000
Total energy: -692.652776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.652776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.238001 (E_RNA)
where:
Base-Base interactions energy: -485.406
where: short stacking energy: -211.876
Base-Backbone interact. energy: -1.332
local terms energy: -206.500437
where:
bonds (distance) C4'-P energy: -34.571
bonds (distance) P-C4' energy: -43.499
flat angles C4'-P-C4' energy: -38.349
flat angles P-C4'-P energy: -31.625
tors. eta vs tors. theta energy: -58.457
Dist. restrs. and SS energy: 0.585 (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: 4
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -672.556763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.556763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.072447 (E_RNA)
where:
Base-Base interactions energy: -478.818
where: short stacking energy: -200.442
Base-Backbone interact. energy: 0.208
local terms energy: -194.462899
where:
bonds (distance) C4'-P energy: -32.028
bonds (distance) P-C4' energy: -34.833
flat angles C4'-P-C4' energy: -42.402
flat angles P-C4'-P energy: -33.285
tors. eta vs tors. theta energy: -51.915
Dist. restrs. and SS energy: 0.516 (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: 309
Temperature: 1.100000
Total energy: -664.968485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.968485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.286473 (E_RNA)
where:
Base-Base interactions energy: -470.564
where: short stacking energy: -190.291
Base-Backbone interact. energy: -0.349
local terms energy: -194.373384
where:
bonds (distance) C4'-P energy: -35.548
bonds (distance) P-C4' energy: -39.952
flat angles C4'-P-C4' energy: -41.563
flat angles P-C4'-P energy: -26.025
tors. eta vs tors. theta energy: -51.286
Dist. restrs. and SS energy: 0.318 (S_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: -654.488200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.488200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.664135 (E_RNA)
where:
Base-Base interactions energy: -456.928
where: short stacking energy: -184.169
Base-Backbone interact. energy: -1.367
local terms energy: -196.370038
where:
bonds (distance) C4'-P energy: -31.088
bonds (distance) P-C4' energy: -44.630
flat angles C4'-P-C4' energy: -39.119
flat angles P-C4'-P energy: -29.294
tors. eta vs tors. theta energy: -52.239
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -655.953530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.953530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.566173 (E_RNA)
where:
Base-Base interactions energy: -469.116
where: short stacking energy: -192.739
Base-Backbone interact. energy: -0.943
local terms energy: -186.507465
where:
bonds (distance) C4'-P energy: -32.122
bonds (distance) P-C4' energy: -29.536
flat angles C4'-P-C4' energy: -38.012
flat angles P-C4'-P energy: -33.065
tors. eta vs tors. theta energy: -53.772
Dist. restrs. and SS energy: 0.613 (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: 5
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -638.932469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.932469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.051301 (E_RNA)
where:
Base-Base interactions energy: -463.517
where: short stacking energy: -190.772
Base-Backbone interact. energy: -0.730
local terms energy: -174.804222
where:
bonds (distance) C4'-P energy: -30.310
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -39.688
flat angles P-C4'-P energy: -25.922
tors. eta vs tors. theta energy: -50.051
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -613.302690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.302690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.585569 (E_RNA)
where:
Base-Base interactions energy: -446.279
where: short stacking energy: -177.425
Base-Backbone interact. energy: -0.621
local terms energy: -166.684854
where:
bonds (distance) C4'-P energy: -32.963
bonds (distance) P-C4' energy: -30.731
flat angles C4'-P-C4' energy: -29.809
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -49.934
Dist. restrs. and SS energy: 0.283 (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: 6
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -610.501976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.501976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.644989 (E_RNA)
where:
Base-Base interactions energy: -425.151
where: short stacking energy: -182.347
Base-Backbone interact. energy: -0.971
local terms energy: -185.523290
where:
bonds (distance) C4'-P energy: -31.788
bonds (distance) P-C4' energy: -34.750
flat angles C4'-P-C4' energy: -42.574
flat angles P-C4'-P energy: -25.718
tors. eta vs tors. theta energy: -50.693
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: 1, replica: 3
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -727.058973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.058973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.433441 (E_RNA)
where:
Base-Base interactions energy: -518.116
where: short stacking energy: -214.767
Base-Backbone interact. energy: -0.724
local terms energy: -208.593669
where:
bonds (distance) C4'-P energy: -37.393
bonds (distance) P-C4' energy: -37.296
flat angles C4'-P-C4' energy: -42.794
flat angles P-C4'-P energy: -29.936
tors. eta vs tors. theta energy: -61.174
Dist. restrs. and SS energy: 0.374 (S_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: 310
Temperature: 0.950000
Total energy: -689.663210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.663210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.897019 (E_RNA)
where:
Base-Base interactions energy: -489.774
where: short stacking energy: -202.878
Base-Backbone interact. energy: -0.428
local terms energy: -199.695197
where:
bonds (distance) C4'-P energy: -35.610
bonds (distance) P-C4' energy: -40.141
flat angles C4'-P-C4' energy: -42.716
flat angles P-C4'-P energy: -31.927
tors. eta vs tors. theta energy: -49.303
Dist. restrs. and SS energy: 0.234 (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: 9
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -701.006005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.006005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.399651 (E_RNA)
where:
Base-Base interactions energy: -496.369
where: short stacking energy: -203.382
Base-Backbone interact. energy: -0.480
local terms energy: -204.550424
where:
bonds (distance) C4'-P energy: -31.268
bonds (distance) P-C4' energy: -40.054
flat angles C4'-P-C4' energy: -43.401
flat angles P-C4'-P energy: -33.765
tors. eta vs tors. theta energy: -56.063
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -676.246029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.246029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.921256 (E_RNA)
where:
Base-Base interactions energy: -480.207
where: short stacking energy: -190.418
Base-Backbone interact. energy: -1.026
local terms energy: -195.688273
where:
bonds (distance) C4'-P energy: -38.589
bonds (distance) P-C4' energy: -37.466
flat angles C4'-P-C4' energy: -42.374
flat angles P-C4'-P energy: -23.202
tors. eta vs tors. theta energy: -54.057
Dist. restrs. and SS energy: 0.675 (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: 1
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -662.695896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.695896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.256837 (E_RNA)
where:
Base-Base interactions energy: -475.555
where: short stacking energy: -192.470
Base-Backbone interact. energy: -0.465
local terms energy: -187.236665
where:
bonds (distance) C4'-P energy: -35.227
bonds (distance) P-C4' energy: -35.101
flat angles C4'-P-C4' energy: -40.851
flat angles P-C4'-P energy: -26.648
tors. eta vs tors. theta energy: -49.409
Dist. restrs. and SS energy: 0.561 (S_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: 310
Temperature: 1.150000
Total energy: -650.765168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.765168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.081880 (E_RNA)
where:
Base-Base interactions energy: -476.453
where: short stacking energy: -195.881
Base-Backbone interact. energy: 1.175
local terms energy: -175.804340
where:
bonds (distance) C4'-P energy: -30.676
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -36.989
flat angles P-C4'-P energy: -26.394
tors. eta vs tors. theta energy: -51.233
Dist. restrs. and SS energy: 0.317 (S_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: 310
Temperature: 1.200000
Total energy: -635.961614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.961614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.208321 (E_RNA)
where:
Base-Base interactions energy: -451.826
where: short stacking energy: -178.400
Base-Backbone interact. energy: -0.060
local terms energy: -184.321839
where:
bonds (distance) C4'-P energy: -31.263
bonds (distance) P-C4' energy: -42.987
flat angles C4'-P-C4' energy: -37.549
flat angles P-C4'-P energy: -27.137
tors. eta vs tors. theta energy: -45.385
Dist. restrs. and SS energy: 0.247 (S_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: -635.334462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.334462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.707108 (E_RNA)
where:
Base-Base interactions energy: -448.697
where: short stacking energy: -170.427
Base-Backbone interact. energy: -0.510
local terms energy: -186.499752
where:
bonds (distance) C4'-P energy: -37.770
bonds (distance) P-C4' energy: -35.656
flat angles C4'-P-C4' energy: -40.419
flat angles P-C4'-P energy: -26.418
tors. eta vs tors. theta energy: -46.236
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -618.806964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.806964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.413084 (E_RNA)
where:
Base-Base interactions energy: -458.588
where: short stacking energy: -186.460
Base-Backbone interact. energy: -0.399
local terms energy: -160.426099
where:
bonds (distance) C4'-P energy: -26.925
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -31.235
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -47.811
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -617.771493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.771493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.184648 (E_RNA)
where:
Base-Base interactions energy: -447.092
where: short stacking energy: -173.863
Base-Backbone interact. energy: -0.147
local terms energy: -170.945475
where:
bonds (distance) C4'-P energy: -39.118
bonds (distance) P-C4' energy: -25.811
flat angles C4'-P-C4' energy: -39.048
flat angles P-C4'-P energy: -22.370
tors. eta vs tors. theta energy: -44.598
Dist. restrs. and SS energy: 0.413 (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: 3
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -723.771181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.771181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.062338 (E_RNA)
where:
Base-Base interactions energy: -521.260
where: short stacking energy: -220.627
Base-Backbone interact. energy: -0.983
local terms energy: -201.819864
where:
bonds (distance) C4'-P energy: -36.872
bonds (distance) P-C4' energy: -36.920
flat angles C4'-P-C4' energy: -37.988
flat angles P-C4'-P energy: -30.501
tors. eta vs tors. theta energy: -59.539
Dist. restrs. and SS energy: 0.291 (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: 9
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -706.665950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.665950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.030572 (E_RNA)
where:
Base-Base interactions energy: -502.298
where: short stacking energy: -209.306
Base-Backbone interact. energy: -0.524
local terms energy: -204.208083
where:
bonds (distance) C4'-P energy: -40.408
bonds (distance) P-C4' energy: -38.184
flat angles C4'-P-C4' energy: -39.599
flat angles P-C4'-P energy: -26.349
tors. eta vs tors. theta energy: -59.668
Dist. restrs. and SS energy: 0.365 (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: 2
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -690.401331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.401331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.508158 (E_RNA)
where:
Base-Base interactions energy: -491.924
where: short stacking energy: -207.462
Base-Backbone interact. energy: -0.380
local terms energy: -198.204044
where:
bonds (distance) C4'-P energy: -33.087
bonds (distance) P-C4' energy: -38.651
flat angles C4'-P-C4' energy: -43.240
flat angles P-C4'-P energy: -25.221
tors. eta vs tors. theta energy: -58.005
Dist. restrs. and SS energy: 0.107 (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: 4
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -675.153743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.153743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.733687 (E_RNA)
where:
Base-Base interactions energy: -473.234
where: short stacking energy: -192.311
Base-Backbone interact. energy: -0.384
local terms energy: -202.115751
where:
bonds (distance) C4'-P energy: -44.448
bonds (distance) P-C4' energy: -32.768
flat angles C4'-P-C4' energy: -43.954
flat angles P-C4'-P energy: -24.867
tors. eta vs tors. theta energy: -56.078
Dist. restrs. and SS energy: 0.580 (S_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: 311
Temperature: 1.100000
Total energy: -654.427153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.427153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.799238 (E_RNA)
where:
Base-Base interactions energy: -474.341
where: short stacking energy: -191.766
Base-Backbone interact. energy: -0.248
local terms energy: -180.211003
where:
bonds (distance) C4'-P energy: -22.626
bonds (distance) P-C4' energy: -35.689
flat angles C4'-P-C4' energy: -39.095
flat angles P-C4'-P energy: -29.761
tors. eta vs tors. theta energy: -53.039
Dist. restrs. and SS energy: 0.372 (S_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: 311
Temperature: 1.150000
Total energy: -659.383345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.383345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.068287 (E_RNA)
where:
Base-Base interactions energy: -461.792
where: short stacking energy: -196.906
Base-Backbone interact. energy: -1.408
local terms energy: -196.868514
where:
bonds (distance) C4'-P energy: -35.707
bonds (distance) P-C4' energy: -35.289
flat angles C4'-P-C4' energy: -43.138
flat angles P-C4'-P energy: -27.281
tors. eta vs tors. theta energy: -55.453
Dist. restrs. and SS energy: 0.685 (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: 7
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -658.178753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.178753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.727858 (E_RNA)
where:
Base-Base interactions energy: -472.540
where: short stacking energy: -185.445
Base-Backbone interact. energy: -0.428
local terms energy: -185.759561
where:
bonds (distance) C4'-P energy: -32.804
bonds (distance) P-C4' energy: -35.577
flat angles C4'-P-C4' energy: -38.080
flat angles P-C4'-P energy: -28.620
tors. eta vs tors. theta energy: -50.679
Dist. restrs. and SS energy: 0.549 (S_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: -625.968043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.968043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.363885 (E_RNA)
where:
Base-Base interactions energy: -460.722
where: short stacking energy: -186.380
Base-Backbone interact. energy: -0.524
local terms energy: -165.117641
where:
bonds (distance) C4'-P energy: -28.326
bonds (distance) P-C4' energy: -37.098
flat angles C4'-P-C4' energy: -25.929
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -50.604
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -616.935090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.935090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.368043 (E_RNA)
where:
Base-Base interactions energy: -445.696
where: short stacking energy: -183.247
Base-Backbone interact. energy: -1.230
local terms energy: -170.441964
where:
bonds (distance) C4'-P energy: -32.158
bonds (distance) P-C4' energy: -27.308
flat angles C4'-P-C4' energy: -36.777
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -53.715
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -607.109782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.109782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.560637 (E_RNA)
where:
Base-Base interactions energy: -444.345
where: short stacking energy: -173.321
Base-Backbone interact. energy: -0.337
local terms energy: -162.879176
where:
bonds (distance) C4'-P energy: -26.412
bonds (distance) P-C4' energy: -24.691
flat angles C4'-P-C4' energy: -33.258
flat angles P-C4'-P energy: -30.906
tors. eta vs tors. theta energy: -47.612
Dist. restrs. and SS energy: 0.451 (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: 3
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -728.086220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.086220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.105406 (E_RNA)
where:
Base-Base interactions energy: -523.961
where: short stacking energy: -214.328
Base-Backbone interact. energy: -0.966
local terms energy: -203.178522
where:
bonds (distance) C4'-P energy: -39.699
bonds (distance) P-C4' energy: -36.006
flat angles C4'-P-C4' energy: -43.501
flat angles P-C4'-P energy: -31.649
tors. eta vs tors. theta energy: -52.323
Dist. restrs. and SS energy: 0.019 (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: 312
Temperature: 0.950000
Total energy: -707.846808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.846808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.991553 (E_RNA)
where:
Base-Base interactions energy: -504.694
where: short stacking energy: -211.641
Base-Backbone interact. energy: -0.724
local terms energy: -202.573644
where:
bonds (distance) C4'-P energy: -31.921
bonds (distance) P-C4' energy: -37.264
flat angles C4'-P-C4' energy: -41.959
flat angles P-C4'-P energy: -31.199
tors. eta vs tors. theta energy: -60.231
Dist. restrs. and SS energy: 0.145 (S_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: 312
Temperature: 1.000000
Total energy: -689.072015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.072015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.893975 (E_RNA)
where:
Base-Base interactions energy: -480.920
where: short stacking energy: -196.774
Base-Backbone interact. energy: 0.249
local terms energy: -209.223501
where:
bonds (distance) C4'-P energy: -31.841
bonds (distance) P-C4' energy: -41.731
flat angles C4'-P-C4' energy: -43.707
flat angles P-C4'-P energy: -31.665
tors. eta vs tors. theta energy: -60.279
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: 4, replica: 4
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -677.803161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.803161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.273864 (E_RNA)
where:
Base-Base interactions energy: -480.705
where: short stacking energy: -204.152
Base-Backbone interact. energy: -0.342
local terms energy: -197.227283
where:
bonds (distance) C4'-P energy: -36.586
bonds (distance) P-C4' energy: -33.270
flat angles C4'-P-C4' energy: -41.317
flat angles P-C4'-P energy: -30.978
tors. eta vs tors. theta energy: -55.077
Dist. restrs. and SS energy: 0.471 (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: 1
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -674.926816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.926816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.148372 (E_RNA)
where:
Base-Base interactions energy: -493.878
where: short stacking energy: -195.971
Base-Backbone interact. energy: -0.573
local terms energy: -180.697560
where:
bonds (distance) C4'-P energy: -32.430
bonds (distance) P-C4' energy: -30.889
flat angles C4'-P-C4' energy: -40.848
flat angles P-C4'-P energy: -28.640
tors. eta vs tors. theta energy: -47.891
Dist. restrs. and SS energy: 0.222 (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: 5
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -645.097824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.097824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.733118 (E_RNA)
where:
Base-Base interactions energy: -469.366
where: short stacking energy: -202.167
Base-Backbone interact. energy: -1.529
local terms energy: -174.837835
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -31.638
flat angles C4'-P-C4' energy: -41.308
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -56.328
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -641.938277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.938277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.343981 (E_RNA)
where:
Base-Base interactions energy: -464.998
where: short stacking energy: -192.302
Base-Backbone interact. energy: -0.156
local terms energy: -177.190106
where:
bonds (distance) C4'-P energy: -34.199
bonds (distance) P-C4' energy: -28.442
flat angles C4'-P-C4' energy: -32.001
flat angles P-C4'-P energy: -27.261
tors. eta vs tors. theta energy: -55.287
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -637.590073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.590073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.158089 (E_RNA)
where:
Base-Base interactions energy: -456.073
where: short stacking energy: -173.781
Base-Backbone interact. energy: -1.101
local terms energy: -180.984914
where:
bonds (distance) C4'-P energy: -33.184
bonds (distance) P-C4' energy: -31.076
flat angles C4'-P-C4' energy: -42.416
flat angles P-C4'-P energy: -25.840
tors. eta vs tors. theta energy: -48.469
Dist. restrs. and SS energy: 0.568 (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: 6
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -610.541209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.541209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.862122 (E_RNA)
where:
Base-Base interactions energy: -433.020
where: short stacking energy: -173.348
Base-Backbone interact. energy: -0.887
local terms energy: -176.955371
where:
bonds (distance) C4'-P energy: -33.624
bonds (distance) P-C4' energy: -29.152
flat angles C4'-P-C4' energy: -41.757
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -48.291
Dist. restrs. and SS energy: 0.321 (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: 8
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -605.069759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.069759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.984735 (E_RNA)
where:
Base-Base interactions energy: -438.833
where: short stacking energy: -181.458
Base-Backbone interact. energy: 1.713
local terms energy: -168.865421
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -31.307
flat angles C4'-P-C4' energy: -36.850
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -50.818
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -729.974039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.974039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.412993 (E_RNA)
where:
Base-Base interactions energy: -518.644
where: short stacking energy: -217.761
Base-Backbone interact. energy: -1.177
local terms energy: -210.591591
where:
bonds (distance) C4'-P energy: -34.248
bonds (distance) P-C4' energy: -37.475
flat angles C4'-P-C4' energy: -44.977
flat angles P-C4'-P energy: -33.552
tors. eta vs tors. theta energy: -60.340
Dist. restrs. and SS energy: 0.439 (S_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: 313
Temperature: 0.950000
Total energy: -712.303912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.303912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.458998 (E_RNA)
where:
Base-Base interactions energy: -499.669
where: short stacking energy: -208.579
Base-Backbone interact. energy: -0.801
local terms energy: -211.988852
where:
bonds (distance) C4'-P energy: -38.262
bonds (distance) P-C4' energy: -37.243
flat angles C4'-P-C4' energy: -45.245
flat angles P-C4'-P energy: -31.343
tors. eta vs tors. theta energy: -59.896
Dist. restrs. and SS energy: 0.155 (S_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: 313
Temperature: 1.000000
Total energy: -703.461161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.461161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.867168 (E_RNA)
where:
Base-Base interactions energy: -493.879
where: short stacking energy: -216.587
Base-Backbone interact. energy: -0.104
local terms energy: -209.884072
where:
bonds (distance) C4'-P energy: -34.912
bonds (distance) P-C4' energy: -39.642
flat angles C4'-P-C4' energy: -42.391
flat angles P-C4'-P energy: -29.079
tors. eta vs tors. theta energy: -63.861
Dist. restrs. and SS energy: 0.406 (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: 4
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -671.810339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.810339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.124626 (E_RNA)
where:
Base-Base interactions energy: -469.820
where: short stacking energy: -203.052
Base-Backbone interact. energy: -0.228
local terms energy: -202.076554
where:
bonds (distance) C4'-P energy: -36.928
bonds (distance) P-C4' energy: -38.447
flat angles C4'-P-C4' energy: -36.868
flat angles P-C4'-P energy: -35.640
tors. eta vs tors. theta energy: -54.193
Dist. restrs. and SS energy: 0.314 (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: 313
Temperature: 1.100000
Total energy: -661.792236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.792236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.212968 (E_RNA)
where:
Base-Base interactions energy: -468.159
where: short stacking energy: -193.621
Base-Backbone interact. energy: -0.789
local terms energy: -193.264938
where:
bonds (distance) C4'-P energy: -30.590
bonds (distance) P-C4' energy: -36.984
flat angles C4'-P-C4' energy: -41.297
flat angles P-C4'-P energy: -32.754
tors. eta vs tors. theta energy: -51.640
Dist. restrs. and SS energy: 0.421 (S_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: 313
Temperature: 1.150000
Total energy: -656.583665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.583665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.887403 (E_RNA)
where:
Base-Base interactions energy: -465.452
where: short stacking energy: -183.490
Base-Backbone interact. energy: -1.267
local terms energy: -190.168319
where:
bonds (distance) C4'-P energy: -29.099
bonds (distance) P-C4' energy: -37.516
flat angles C4'-P-C4' energy: -42.938
flat angles P-C4'-P energy: -27.733
tors. eta vs tors. theta energy: -52.882
Dist. restrs. and SS energy: 0.304 (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: 313
Temperature: 1.200000
Total energy: -646.638185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.638185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.062503 (E_RNA)
where:
Base-Base interactions energy: -464.037
where: short stacking energy: -193.338
Base-Backbone interact. energy: -0.688
local terms energy: -183.337697
where:
bonds (distance) C4'-P energy: -32.531
bonds (distance) P-C4' energy: -31.898
flat angles C4'-P-C4' energy: -44.692
flat angles P-C4'-P energy: -24.838
tors. eta vs tors. theta energy: -49.379
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: 8, replica: 7
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -623.792377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.792377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.197015 (E_RNA)
where:
Base-Base interactions energy: -450.445
where: short stacking energy: -184.021
Base-Backbone interact. energy: -0.874
local terms energy: -172.877187
where:
bonds (distance) C4'-P energy: -29.299
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -33.554
flat angles P-C4'-P energy: -28.582
tors. eta vs tors. theta energy: -52.182
Dist. restrs. and SS energy: 0.405 (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: 6
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -605.500597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.500597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.030388 (E_RNA)
where:
Base-Base interactions energy: -446.511
where: short stacking energy: -174.476
Base-Backbone interact. energy: -1.144
local terms energy: -158.375271
where:
bonds (distance) C4'-P energy: -22.768
bonds (distance) P-C4' energy: -33.604
flat angles C4'-P-C4' energy: -40.541
flat angles P-C4'-P energy: -13.105
tors. eta vs tors. theta energy: -48.358
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -609.252731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.252731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.796243 (E_RNA)
where:
Base-Base interactions energy: -436.339
where: short stacking energy: -179.090
Base-Backbone interact. energy: -2.843
local terms energy: -170.614187
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -42.958
flat angles P-C4'-P energy: -25.778
tors. eta vs tors. theta energy: -46.171
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -715.885666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.885666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.007144 (E_RNA)
where:
Base-Base interactions energy: -504.953
where: short stacking energy: -213.846
Base-Backbone interact. energy: -0.294
local terms energy: -210.760121
where:
bonds (distance) C4'-P energy: -31.277
bonds (distance) P-C4' energy: -45.592
flat angles C4'-P-C4' energy: -41.726
flat angles P-C4'-P energy: -31.688
tors. eta vs tors. theta energy: -60.478
Dist. restrs. and SS energy: 0.121 (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: 3
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -727.482252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.482252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.780747 (E_RNA)
where:
Base-Base interactions energy: -503.831
where: short stacking energy: -213.777
Base-Backbone interact. energy: -1.091
local terms energy: -222.858371
where:
bonds (distance) C4'-P energy: -40.456
bonds (distance) P-C4' energy: -39.050
flat angles C4'-P-C4' energy: -47.261
flat angles P-C4'-P energy: -34.653
tors. eta vs tors. theta energy: -61.437
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -689.296261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.296261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.511110 (E_RNA)
where:
Base-Base interactions energy: -487.572
where: short stacking energy: -199.618
Base-Backbone interact. energy: -0.205
local terms energy: -201.734181
where:
bonds (distance) C4'-P energy: -40.195
bonds (distance) P-C4' energy: -33.275
flat angles C4'-P-C4' energy: -44.165
flat angles P-C4'-P energy: -27.743
tors. eta vs tors. theta energy: -56.355
Dist. restrs. and SS energy: 0.215 (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: 314
Temperature: 1.050000
Total energy: -683.835807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.835807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.436314 (E_RNA)
where:
Base-Base interactions energy: -488.657
where: short stacking energy: -200.560
Base-Backbone interact. energy: -0.138
local terms energy: -195.641034
where:
bonds (distance) C4'-P energy: -30.102
bonds (distance) P-C4' energy: -33.905
flat angles C4'-P-C4' energy: -39.456
flat angles P-C4'-P energy: -31.921
tors. eta vs tors. theta energy: -60.257
Dist. restrs. and SS energy: 0.601 (S_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: 314
Temperature: 1.100000
Total energy: -668.973489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.973489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.383844 (E_RNA)
where:
Base-Base interactions energy: -477.712
where: short stacking energy: -195.765
Base-Backbone interact. energy: -0.226
local terms energy: -191.445174
where:
bonds (distance) C4'-P energy: -39.365
bonds (distance) P-C4' energy: -36.507
flat angles C4'-P-C4' energy: -40.232
flat angles P-C4'-P energy: -25.887
tors. eta vs tors. theta energy: -49.454
Dist. restrs. and SS energy: 0.410 (S_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: -648.394060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.394060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.961265 (E_RNA)
where:
Base-Base interactions energy: -464.614
where: short stacking energy: -194.461
Base-Backbone interact. energy: -0.282
local terms energy: -184.065424
where:
bonds (distance) C4'-P energy: -33.089
bonds (distance) P-C4' energy: -30.214
flat angles C4'-P-C4' energy: -39.766
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -55.871
Dist. restrs. and SS energy: 0.567 (S_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: 314
Temperature: 1.200000
Total energy: -643.561239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.561239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.994623 (E_RNA)
where:
Base-Base interactions energy: -462.962
where: short stacking energy: -185.094
Base-Backbone interact. energy: 0.360
local terms energy: -181.392419
where:
bonds (distance) C4'-P energy: -25.354
bonds (distance) P-C4' energy: -33.991
flat angles C4'-P-C4' energy: -39.237
flat angles P-C4'-P energy: -31.253
tors. eta vs tors. theta energy: -51.558
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -638.062534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.062534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.330334 (E_RNA)
where:
Base-Base interactions energy: -449.679
where: short stacking energy: -184.267
Base-Backbone interact. energy: -1.242
local terms energy: -187.409294
where:
bonds (distance) C4'-P energy: -32.248
bonds (distance) P-C4' energy: -38.205
flat angles C4'-P-C4' energy: -40.942
flat angles P-C4'-P energy: -29.112
tors. eta vs tors. theta energy: -46.902
Dist. restrs. and SS energy: 0.268 (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: 8
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -632.165446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.165446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.429219 (E_RNA)
where:
Base-Base interactions energy: -451.905
where: short stacking energy: -186.673
Base-Backbone interact. energy: -0.975
local terms energy: -179.549074
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -33.930
flat angles C4'-P-C4' energy: -41.170
flat angles P-C4'-P energy: -27.562
tors. eta vs tors. theta energy: -52.003
Dist. restrs. and SS energy: 0.264 (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: 6
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -603.318417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.318417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.206048 (E_RNA)
where:
Base-Base interactions energy: -430.569
where: short stacking energy: -183.874
Base-Backbone interact. energy: -1.048
local terms energy: -172.589440
where:
bonds (distance) C4'-P energy: -27.996
bonds (distance) P-C4' energy: -32.188
flat angles C4'-P-C4' energy: -35.353
flat angles P-C4'-P energy: -27.085
tors. eta vs tors. theta energy: -49.968
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: 1, replica: 2
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -713.635813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.635813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.908131 (E_RNA)
where:
Base-Base interactions energy: -513.130
where: short stacking energy: -218.139
Base-Backbone interact. energy: -1.023
local terms energy: -199.755191
where:
bonds (distance) C4'-P energy: -36.414
bonds (distance) P-C4' energy: -26.520
flat angles C4'-P-C4' energy: -45.201
flat angles P-C4'-P energy: -29.296
tors. eta vs tors. theta energy: -62.324
Dist. restrs. and SS energy: 0.272 (S_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: 315
Temperature: 0.950000
Total energy: -692.493570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.493570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.922114 (E_RNA)
where:
Base-Base interactions energy: -484.264
where: short stacking energy: -202.857
Base-Backbone interact. energy: -0.615
local terms energy: -208.042669
where:
bonds (distance) C4'-P energy: -41.277
bonds (distance) P-C4' energy: -36.112
flat angles C4'-P-C4' energy: -41.512
flat angles P-C4'-P energy: -29.873
tors. eta vs tors. theta energy: -59.269
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -710.249143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.249143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.553621 (E_RNA)
where:
Base-Base interactions energy: -498.293
where: short stacking energy: -205.919
Base-Backbone interact. energy: -0.871
local terms energy: -211.389400
where:
bonds (distance) C4'-P energy: -38.248
bonds (distance) P-C4' energy: -43.511
flat angles C4'-P-C4' energy: -44.515
flat angles P-C4'-P energy: -29.353
tors. eta vs tors. theta energy: -55.761
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -694.918306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.918306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.134558 (E_RNA)
where:
Base-Base interactions energy: -493.055
where: short stacking energy: -203.771
Base-Backbone interact. energy: -0.198
local terms energy: -201.881616
where:
bonds (distance) C4'-P energy: -34.568
bonds (distance) P-C4' energy: -40.272
flat angles C4'-P-C4' energy: -41.347
flat angles P-C4'-P energy: -26.337
tors. eta vs tors. theta energy: -59.358
Dist. restrs. and SS energy: 0.216 (S_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: 315
Temperature: 1.100000
Total energy: -653.302550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.302550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.054556 (E_RNA)
where:
Base-Base interactions energy: -470.576
where: short stacking energy: -190.963
Base-Backbone interact. energy: -0.077
local terms energy: -183.401542
where:
bonds (distance) C4'-P energy: -25.311
bonds (distance) P-C4' energy: -38.869
flat angles C4'-P-C4' energy: -38.191
flat angles P-C4'-P energy: -25.841
tors. eta vs tors. theta energy: -55.189
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -662.454421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.454421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.661706 (E_RNA)
where:
Base-Base interactions energy: -468.000
where: short stacking energy: -198.199
Base-Backbone interact. energy: -1.386
local terms energy: -193.275990
where:
bonds (distance) C4'-P energy: -40.676
bonds (distance) P-C4' energy: -31.495
flat angles C4'-P-C4' energy: -41.390
flat angles P-C4'-P energy: -24.853
tors. eta vs tors. theta energy: -54.862
Dist. restrs. and SS energy: 0.207 (S_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: 315
Temperature: 1.200000
Total energy: -656.862470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.862470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.536570 (E_RNA)
where:
Base-Base interactions energy: -479.157
where: short stacking energy: -200.184
Base-Backbone interact. energy: 0.811
local terms energy: -179.189996
where:
bonds (distance) C4'-P energy: -31.100
bonds (distance) P-C4' energy: -25.904
flat angles C4'-P-C4' energy: -44.289
flat angles P-C4'-P energy: -25.548
tors. eta vs tors. theta energy: -52.349
Dist. restrs. and SS energy: 0.674 (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: 8
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -621.665793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.665793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.132114 (E_RNA)
where:
Base-Base interactions energy: -445.553
where: short stacking energy: -183.259
Base-Backbone interact. energy: -1.461
local terms energy: -175.117987
where:
bonds (distance) C4'-P energy: -34.040
bonds (distance) P-C4' energy: -33.353
flat angles C4'-P-C4' energy: -32.130
flat angles P-C4'-P energy: -26.719
tors. eta vs tors. theta energy: -48.876
Dist. restrs. and SS energy: 0.466 (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: 7
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -631.866518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.866518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.494636 (E_RNA)
where:
Base-Base interactions energy: -444.032
where: short stacking energy: -175.760
Base-Backbone interact. energy: -0.551
local terms energy: -187.911123
where:
bonds (distance) C4'-P energy: -35.092
bonds (distance) P-C4' energy: -38.236
flat angles C4'-P-C4' energy: -38.113
flat angles P-C4'-P energy: -28.384
tors. eta vs tors. theta energy: -48.088
Dist. restrs. and SS energy: 0.628 (S_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: 315
Temperature: 1.350000
Total energy: -595.921772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.921772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.601138 (E_RNA)
where:
Base-Base interactions energy: -425.041
where: short stacking energy: -166.782
Base-Backbone interact. energy: 0.234
local terms energy: -171.794334
where:
bonds (distance) C4'-P energy: -29.265
bonds (distance) P-C4' energy: -31.581
flat angles C4'-P-C4' energy: -37.150
flat angles P-C4'-P energy: -27.227
tors. eta vs tors. theta energy: -46.572
Dist. restrs. and SS energy: 0.679 (S_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: 316
Temperature: 0.900000
Total energy: -711.259728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.259728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.514575 (E_RNA)
where:
Base-Base interactions energy: -495.595
where: short stacking energy: -212.906
Base-Backbone interact. energy: -1.421
local terms energy: -214.499366
where:
bonds (distance) C4'-P energy: -39.063
bonds (distance) P-C4' energy: -40.581
flat angles C4'-P-C4' energy: -42.600
flat angles P-C4'-P energy: -30.129
tors. eta vs tors. theta energy: -62.126
Dist. restrs. and SS energy: 0.255 (S_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: 316
Temperature: 0.950000
Total energy: -715.288179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.288179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.445173 (E_RNA)
where:
Base-Base interactions energy: -501.308
where: short stacking energy: -210.898
Base-Backbone interact. energy: -0.653
local terms energy: -213.484720
where:
bonds (distance) C4'-P energy: -37.844
bonds (distance) P-C4' energy: -43.462
flat angles C4'-P-C4' energy: -44.016
flat angles P-C4'-P energy: -30.778
tors. eta vs tors. theta energy: -57.384
Dist. restrs. and SS energy: 0.157 (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: 9
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -691.903967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.903967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.481439 (E_RNA)
where:
Base-Base interactions energy: -500.397
where: short stacking energy: -211.445
Base-Backbone interact. energy: -1.805
local terms energy: -190.279930
where:
bonds (distance) C4'-P energy: -31.502
bonds (distance) P-C4' energy: -30.901
flat angles C4'-P-C4' energy: -40.497
flat angles P-C4'-P energy: -25.637
tors. eta vs tors. theta energy: -61.742
Dist. restrs. and SS energy: 0.577 (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: 3
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -696.534486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.534486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.671209 (E_RNA)
where:
Base-Base interactions energy: -499.703
where: short stacking energy: -210.766
Base-Backbone interact. energy: -0.081
local terms energy: -196.886915
where:
bonds (distance) C4'-P energy: -33.348
bonds (distance) P-C4' energy: -35.824
flat angles C4'-P-C4' energy: -45.112
flat angles P-C4'-P energy: -31.396
tors. eta vs tors. theta energy: -51.207
Dist. restrs. and SS energy: 0.137 (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: 1
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -662.006332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.006332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.188044 (E_RNA)
where:
Base-Base interactions energy: -457.177
where: short stacking energy: -189.473
Base-Backbone interact. energy: -0.445
local terms energy: -204.566594
where:
bonds (distance) C4'-P energy: -36.237
bonds (distance) P-C4' energy: -39.200
flat angles C4'-P-C4' energy: -43.421
flat angles P-C4'-P energy: -30.556
tors. eta vs tors. theta energy: -55.153
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -656.011709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.011709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.371537 (E_RNA)
where:
Base-Base interactions energy: -473.596
where: short stacking energy: -190.084
Base-Backbone interact. energy: -0.725
local terms energy: -182.050436
where:
bonds (distance) C4'-P energy: -29.394
bonds (distance) P-C4' energy: -29.968
flat angles C4'-P-C4' energy: -40.301
flat angles P-C4'-P energy: -29.019
tors. eta vs tors. theta energy: -53.368
Dist. restrs. and SS energy: 0.360 (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: 5
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -644.427431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.427431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.628758 (E_RNA)
where:
Base-Base interactions energy: -455.561
where: short stacking energy: -182.442
Base-Backbone interact. energy: -0.793
local terms energy: -188.275122
where:
bonds (distance) C4'-P energy: -41.511
bonds (distance) P-C4' energy: -31.587
flat angles C4'-P-C4' energy: -36.527
flat angles P-C4'-P energy: -27.251
tors. eta vs tors. theta energy: -51.398
Dist. restrs. and SS energy: 0.201 (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: 8
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -614.525719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.525719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.945664 (E_RNA)
where:
Base-Base interactions energy: -436.829
where: short stacking energy: -170.075
Base-Backbone interact. energy: -0.078
local terms energy: -179.038551
where:
bonds (distance) C4'-P energy: -30.431
bonds (distance) P-C4' energy: -37.783
flat angles C4'-P-C4' energy: -39.745
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -47.923
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -614.860136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.860136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.988856 (E_RNA)
where:
Base-Base interactions energy: -451.666
where: short stacking energy: -180.831
Base-Backbone interact. energy: -0.320
local terms energy: -163.002755
where:
bonds (distance) C4'-P energy: -21.123
bonds (distance) P-C4' energy: -34.007
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -55.104
Dist. restrs. and SS energy: 0.129 (S_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: 316
Temperature: 1.350000
Total energy: -600.433473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.433473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.764603 (E_RNA)
where:
Base-Base interactions energy: -429.320
where: short stacking energy: -158.539
Base-Backbone interact. energy: -0.300
local terms energy: -171.143700
where:
bonds (distance) C4'-P energy: -33.286
bonds (distance) P-C4' energy: -26.478
flat angles C4'-P-C4' energy: -40.470
flat angles P-C4'-P energy: -26.110
tors. eta vs tors. theta energy: -44.800
Dist. restrs. and SS energy: 0.331 (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: 4
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -725.111568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.111568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.841416 (E_RNA)
where:
Base-Base interactions energy: -509.660
where: short stacking energy: -218.055
Base-Backbone interact. energy: 0.356
local terms energy: -216.537932
where:
bonds (distance) C4'-P energy: -41.852
bonds (distance) P-C4' energy: -31.557
flat angles C4'-P-C4' energy: -49.039
flat angles P-C4'-P energy: -34.295
tors. eta vs tors. theta energy: -59.795
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -705.922353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.922353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.671571 (E_RNA)
where:
Base-Base interactions energy: -496.231
where: short stacking energy: -201.750
Base-Backbone interact. energy: -1.458
local terms energy: -208.982602
where:
bonds (distance) C4'-P energy: -33.761
bonds (distance) P-C4' energy: -39.450
flat angles C4'-P-C4' energy: -46.919
flat angles P-C4'-P energy: -31.141
tors. eta vs tors. theta energy: -57.712
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -709.411207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.411207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.603513 (E_RNA)
where:
Base-Base interactions energy: -506.758
where: short stacking energy: -214.566
Base-Backbone interact. energy: -0.493
local terms energy: -202.352758
where:
bonds (distance) C4'-P energy: -31.005
bonds (distance) P-C4' energy: -34.195
flat angles C4'-P-C4' energy: -42.390
flat angles P-C4'-P energy: -31.747
tors. eta vs tors. theta energy: -63.017
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -701.669899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.669899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.953026 (E_RNA)
where:
Base-Base interactions energy: -498.192
where: short stacking energy: -207.825
Base-Backbone interact. energy: -1.320
local terms energy: -202.440717
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -38.884
flat angles C4'-P-C4' energy: -44.950
flat angles P-C4'-P energy: -33.177
tors. eta vs tors. theta energy: -58.591
Dist. restrs. and SS energy: 0.283 (S_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: 317
Temperature: 1.100000
Total energy: -650.734156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.734156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.026108 (E_RNA)
where:
Base-Base interactions energy: -458.527
where: short stacking energy: -194.546
Base-Backbone interact. energy: -0.551
local terms energy: -191.948610
where:
bonds (distance) C4'-P energy: -31.646
bonds (distance) P-C4' energy: -37.597
flat angles C4'-P-C4' energy: -39.391
flat angles P-C4'-P energy: -29.435
tors. eta vs tors. theta energy: -53.880
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -662.306404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.306404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.575641 (E_RNA)
where:
Base-Base interactions energy: -481.979
where: short stacking energy: -197.442
Base-Backbone interact. energy: -1.319
local terms energy: -179.277751
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -30.500
flat angles C4'-P-C4' energy: -40.156
flat angles P-C4'-P energy: -28.407
tors. eta vs tors. theta energy: -52.210
Dist. restrs. and SS energy: 0.269 (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: 10
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -634.409877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.409877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.638821 (E_RNA)
where:
Base-Base interactions energy: -454.226
where: short stacking energy: -181.071
Base-Backbone interact. energy: -0.272
local terms energy: -180.141332
where:
bonds (distance) C4'-P energy: -34.619
bonds (distance) P-C4' energy: -33.575
flat angles C4'-P-C4' energy: -36.741
flat angles P-C4'-P energy: -25.591
tors. eta vs tors. theta energy: -49.614
Dist. restrs. and SS energy: 0.229 (S_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: 317
Temperature: 1.250000
Total energy: -646.334265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.334265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.737429 (E_RNA)
where:
Base-Base interactions energy: -462.991
where: short stacking energy: -189.383
Base-Backbone interact. energy: -0.455
local terms energy: -183.290686
where:
bonds (distance) C4'-P energy: -35.747
bonds (distance) P-C4' energy: -30.300
flat angles C4'-P-C4' energy: -36.171
flat angles P-C4'-P energy: -27.693
tors. eta vs tors. theta energy: -53.380
Dist. restrs. and SS energy: 0.403 (S_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: 317
Temperature: 1.300000
Total energy: -616.854252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.854252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.553479 (E_RNA)
where:
Base-Base interactions energy: -450.682
where: short stacking energy: -188.156
Base-Backbone interact. energy: -0.319
local terms energy: -166.552195
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -39.196
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -25.348
tors. eta vs tors. theta energy: -41.642
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -584.331285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.331285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.096025 (E_RNA)
where:
Base-Base interactions energy: -416.461
where: short stacking energy: -165.569
Base-Backbone interact. energy: 0.109
local terms energy: -168.743805
where:
bonds (distance) C4'-P energy: -33.204
bonds (distance) P-C4' energy: -30.045
flat angles C4'-P-C4' energy: -32.379
flat angles P-C4'-P energy: -28.250
tors. eta vs tors. theta energy: -44.866
Dist. restrs. and SS energy: 0.765 (S_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: 318
Temperature: 0.900000
Total energy: -707.646652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.646652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.908133 (E_RNA)
where:
Base-Base interactions energy: -506.596
where: short stacking energy: -215.869
Base-Backbone interact. energy: 0.287
local terms energy: -201.599663
where:
bonds (distance) C4'-P energy: -39.947
bonds (distance) P-C4' energy: -33.093
flat angles C4'-P-C4' energy: -41.549
flat angles P-C4'-P energy: -28.795
tors. eta vs tors. theta energy: -58.216
Dist. restrs. and SS energy: 0.261 (S_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: 318
Temperature: 0.950000
Total energy: -715.980500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.980500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.539470 (E_RNA)
where:
Base-Base interactions energy: -510.844
where: short stacking energy: -214.209
Base-Backbone interact. energy: 1.120
local terms energy: -206.815454
where:
bonds (distance) C4'-P energy: -35.187
bonds (distance) P-C4' energy: -40.373
flat angles C4'-P-C4' energy: -42.270
flat angles P-C4'-P energy: -33.413
tors. eta vs tors. theta energy: -55.572
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -702.295217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.295217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.538542 (E_RNA)
where:
Base-Base interactions energy: -509.279
where: short stacking energy: -214.655
Base-Backbone interact. energy: -0.866
local terms energy: -192.393745
where:
bonds (distance) C4'-P energy: -35.638
bonds (distance) P-C4' energy: -35.086
flat angles C4'-P-C4' energy: -40.652
flat angles P-C4'-P energy: -23.841
tors. eta vs tors. theta energy: -57.177
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -682.044106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.044106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.282031 (E_RNA)
where:
Base-Base interactions energy: -493.551
where: short stacking energy: -220.022
Base-Backbone interact. energy: -0.086
local terms energy: -188.645136
where:
bonds (distance) C4'-P energy: -40.510
bonds (distance) P-C4' energy: -29.185
flat angles C4'-P-C4' energy: -35.802
flat angles P-C4'-P energy: -24.110
tors. eta vs tors. theta energy: -59.038
Dist. restrs. and SS energy: 0.238 (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: 1
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -664.849582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.849582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.118928 (E_RNA)
where:
Base-Base interactions energy: -465.804
where: short stacking energy: -188.032
Base-Backbone interact. energy: -0.030
local terms energy: -199.284410
where:
bonds (distance) C4'-P energy: -31.148
bonds (distance) P-C4' energy: -40.820
flat angles C4'-P-C4' energy: -37.759
flat angles P-C4'-P energy: -33.734
tors. eta vs tors. theta energy: -55.823
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -654.201368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.201368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.351790 (E_RNA)
where:
Base-Base interactions energy: -464.875
where: short stacking energy: -185.407
Base-Backbone interact. energy: -0.237
local terms energy: -189.239879
where:
bonds (distance) C4'-P energy: -35.722
bonds (distance) P-C4' energy: -32.033
flat angles C4'-P-C4' energy: -40.009
flat angles P-C4'-P energy: -28.075
tors. eta vs tors. theta energy: -53.401
Dist. restrs. and SS energy: 0.150 (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: 7
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -640.308520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.308520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.128810 (E_RNA)
where:
Base-Base interactions energy: -453.741
where: short stacking energy: -188.185
Base-Backbone interact. energy: -0.171
local terms energy: -187.216929
where:
bonds (distance) C4'-P energy: -34.353
bonds (distance) P-C4' energy: -31.976
flat angles C4'-P-C4' energy: -40.083
flat angles P-C4'-P energy: -25.870
tors. eta vs tors. theta energy: -54.936
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -633.972786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.972786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.334495 (E_RNA)
where:
Base-Base interactions energy: -451.879
where: short stacking energy: -178.826
Base-Backbone interact. energy: 0.046
local terms energy: -182.501258
where:
bonds (distance) C4'-P energy: -40.101
bonds (distance) P-C4' energy: -38.118
flat angles C4'-P-C4' energy: -36.670
flat angles P-C4'-P energy: -21.556
tors. eta vs tors. theta energy: -46.056
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -607.149006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.149006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.520169 (E_RNA)
where:
Base-Base interactions energy: -438.552
where: short stacking energy: -184.490
Base-Backbone interact. energy: 5.449
local terms energy: -174.416754
where:
bonds (distance) C4'-P energy: -22.800
bonds (distance) P-C4' energy: -33.969
flat angles C4'-P-C4' energy: -33.630
flat angles P-C4'-P energy: -30.524
tors. eta vs tors. theta energy: -53.493
Dist. restrs. and SS energy: 0.371 (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: 8
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -613.309249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.309249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.607352 (E_RNA)
where:
Base-Base interactions energy: -450.231
where: short stacking energy: -181.643
Base-Backbone interact. energy: -0.526
local terms energy: -162.850616
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -27.300
flat angles C4'-P-C4' energy: -37.469
flat angles P-C4'-P energy: -25.410
tors. eta vs tors. theta energy: -47.346
Dist. restrs. and SS energy: 0.298 (S_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: 319
Temperature: 0.900000
Total energy: -716.461583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.461583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.562382 (E_RNA)
where:
Base-Base interactions energy: -505.295
where: short stacking energy: -209.277
Base-Backbone interact. energy: -0.929
local terms energy: -210.338407
where:
bonds (distance) C4'-P energy: -35.901
bonds (distance) P-C4' energy: -39.649
flat angles C4'-P-C4' energy: -42.795
flat angles P-C4'-P energy: -30.655
tors. eta vs tors. theta energy: -61.339
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -708.939030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.939030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.199303 (E_RNA)
where:
Base-Base interactions energy: -509.033
where: short stacking energy: -201.241
Base-Backbone interact. energy: -1.751
local terms energy: -198.415680
where:
bonds (distance) C4'-P energy: -34.241
bonds (distance) P-C4' energy: -36.509
flat angles C4'-P-C4' energy: -41.598
flat angles P-C4'-P energy: -28.802
tors. eta vs tors. theta energy: -57.266
Dist. restrs. and SS energy: 0.260 (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: 2
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -686.892749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.892749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.124238 (E_RNA)
where:
Base-Base interactions energy: -480.706
where: short stacking energy: -200.570
Base-Backbone interact. energy: 0.265
local terms energy: -206.682792
where:
bonds (distance) C4'-P energy: -37.798
bonds (distance) P-C4' energy: -32.821
flat angles C4'-P-C4' energy: -44.918
flat angles P-C4'-P energy: -34.371
tors. eta vs tors. theta energy: -56.774
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -671.183246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.183246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.818263 (E_RNA)
where:
Base-Base interactions energy: -483.380
where: short stacking energy: -203.517
Base-Backbone interact. energy: 0.742
local terms energy: -189.180584
where:
bonds (distance) C4'-P energy: -34.148
bonds (distance) P-C4' energy: -36.221
flat angles C4'-P-C4' energy: -35.988
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -59.301
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -671.706858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.706858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.928860 (E_RNA)
where:
Base-Base interactions energy: -484.663
where: short stacking energy: -210.075
Base-Backbone interact. energy: -0.920
local terms energy: -186.346002
where:
bonds (distance) C4'-P energy: -31.960
bonds (distance) P-C4' energy: -28.475
flat angles C4'-P-C4' energy: -42.614
flat angles P-C4'-P energy: -27.183
tors. eta vs tors. theta energy: -56.115
Dist. restrs. and SS energy: 0.222 (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: 5
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -635.404681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.404681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.642097 (E_RNA)
where:
Base-Base interactions energy: -470.497
where: short stacking energy: -193.817
Base-Backbone interact. energy: -0.280
local terms energy: -164.865170
where:
bonds (distance) C4'-P energy: -22.545
bonds (distance) P-C4' energy: -29.196
flat angles C4'-P-C4' energy: -39.255
flat angles P-C4'-P energy: -22.973
tors. eta vs tors. theta energy: -50.897
Dist. restrs. and SS energy: 0.237 (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: 7
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -629.235233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.235233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.504244 (E_RNA)
where:
Base-Base interactions energy: -456.612
where: short stacking energy: -178.668
Base-Backbone interact. energy: 0.173
local terms energy: -173.065168
where:
bonds (distance) C4'-P energy: -35.055
bonds (distance) P-C4' energy: -30.203
flat angles C4'-P-C4' energy: -32.480
flat angles P-C4'-P energy: -28.837
tors. eta vs tors. theta energy: -46.490
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -630.654581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.654581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.275007 (E_RNA)
where:
Base-Base interactions energy: -454.997
where: short stacking energy: -179.217
Base-Backbone interact. energy: -0.988
local terms energy: -175.289893
where:
bonds (distance) C4'-P energy: -34.092
bonds (distance) P-C4' energy: -30.841
flat angles C4'-P-C4' energy: -39.537
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -47.430
Dist. restrs. and SS energy: 0.620 (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: 6
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -606.753348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.753348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.553893 (E_RNA)
where:
Base-Base interactions energy: -441.087
where: short stacking energy: -182.340
Base-Backbone interact. energy: -0.583
local terms energy: -165.884412
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -28.953
flat angles C4'-P-C4' energy: -33.111
flat angles P-C4'-P energy: -26.895
tors. eta vs tors. theta energy: -50.678
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -580.819610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.819610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.724465 (E_RNA)
where:
Base-Base interactions energy: -419.914
where: short stacking energy: -166.824
Base-Backbone interact. energy: -0.251
local terms energy: -161.559682
where:
bonds (distance) C4'-P energy: -29.348
bonds (distance) P-C4' energy: -33.615
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -46.436
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -727.080389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.080389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.424382 (E_RNA)
where:
Base-Base interactions energy: -516.174
where: short stacking energy: -218.168
Base-Backbone interact. energy: -0.762
local terms energy: -210.488384
where:
bonds (distance) C4'-P energy: -39.929
bonds (distance) P-C4' energy: -39.103
flat angles C4'-P-C4' energy: -44.188
flat angles P-C4'-P energy: -30.032
tors. eta vs tors. theta energy: -57.236
Dist. restrs. and SS energy: 0.344 (S_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: 320
Temperature: 0.950000
Total energy: -705.936867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.936867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.207172 (E_RNA)
where:
Base-Base interactions energy: -495.036
where: short stacking energy: -209.138
Base-Backbone interact. energy: -0.912
local terms energy: -210.259635
where:
bonds (distance) C4'-P energy: -36.797
bonds (distance) P-C4' energy: -39.722
flat angles C4'-P-C4' energy: -44.542
flat angles P-C4'-P energy: -33.296
tors. eta vs tors. theta energy: -55.904
Dist. restrs. and SS energy: 0.270 (S_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: 320
Temperature: 1.000000
Total energy: -678.947530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.947530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.837232 (E_RNA)
where:
Base-Base interactions energy: -482.601
where: short stacking energy: -199.046
Base-Backbone interact. energy: -0.294
local terms energy: -196.941866
where:
bonds (distance) C4'-P energy: -41.505
bonds (distance) P-C4' energy: -32.945
flat angles C4'-P-C4' energy: -41.596
flat angles P-C4'-P energy: -28.846
tors. eta vs tors. theta energy: -52.049
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -690.041722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.041722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.929027 (E_RNA)
where:
Base-Base interactions energy: -495.902
where: short stacking energy: -212.232
Base-Backbone interact. energy: -0.539
local terms energy: -194.487340
where:
bonds (distance) C4'-P energy: -34.383
bonds (distance) P-C4' energy: -28.260
flat angles C4'-P-C4' energy: -39.258
flat angles P-C4'-P energy: -31.379
tors. eta vs tors. theta energy: -61.208
Dist. restrs. and SS energy: 0.887 (S_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: 320
Temperature: 1.100000
Total energy: -669.191128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.191128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.501149 (E_RNA)
where:
Base-Base interactions energy: -473.058
where: short stacking energy: -185.441
Base-Backbone interact. energy: -0.335
local terms energy: -196.107443
where:
bonds (distance) C4'-P energy: -30.985
bonds (distance) P-C4' energy: -37.849
flat angles C4'-P-C4' energy: -39.799
flat angles P-C4'-P energy: -32.238
tors. eta vs tors. theta energy: -55.236
Dist. restrs. and SS energy: 0.310 (S_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: -654.841252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.841252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.086782 (E_RNA)
where:
Base-Base interactions energy: -474.512
where: short stacking energy: -200.862
Base-Backbone interact. energy: -1.057
local terms energy: -179.518342
where:
bonds (distance) C4'-P energy: -28.074
bonds (distance) P-C4' energy: -33.982
flat angles C4'-P-C4' energy: -40.541
flat angles P-C4'-P energy: -22.147
tors. eta vs tors. theta energy: -54.775
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -634.058035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.058035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.619137 (E_RNA)
where:
Base-Base interactions energy: -459.407
where: short stacking energy: -187.855
Base-Backbone interact. energy: 0.712
local terms energy: -175.924351
where:
bonds (distance) C4'-P energy: -26.807
bonds (distance) P-C4' energy: -28.662
flat angles C4'-P-C4' energy: -42.481
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -53.054
Dist. restrs. and SS energy: 0.561 (S_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: 320
Temperature: 1.250000
Total energy: -624.543257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.543257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.948250 (E_RNA)
where:
Base-Base interactions energy: -441.112
where: short stacking energy: -177.040
Base-Backbone interact. energy: 0.180
local terms energy: -184.016321
where:
bonds (distance) C4'-P energy: -38.392
bonds (distance) P-C4' energy: -39.488
flat angles C4'-P-C4' energy: -32.412
flat angles P-C4'-P energy: -27.005
tors. eta vs tors. theta energy: -46.719
Dist. restrs. and SS energy: 0.405 (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: 8
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -595.674868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.674868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.850224 (E_RNA)
where:
Base-Base interactions energy: -429.139
where: short stacking energy: -164.558
Base-Backbone interact. energy: -0.345
local terms energy: -166.365954
where:
bonds (distance) C4'-P energy: -34.346
bonds (distance) P-C4' energy: -32.419
flat angles C4'-P-C4' energy: -30.691
flat angles P-C4'-P energy: -30.992
tors. eta vs tors. theta energy: -37.918
Dist. restrs. and SS energy: 0.175 (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: 6
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -603.684347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.684347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.586410 (E_RNA)
where:
Base-Base interactions energy: -436.199
where: short stacking energy: -175.981
Base-Backbone interact. energy: -1.107
local terms energy: -167.281186
where:
bonds (distance) C4'-P energy: -26.910
bonds (distance) P-C4' energy: -35.877
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -18.865
tors. eta vs tors. theta energy: -52.698
Dist. restrs. and SS energy: 0.902 (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: 3
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -726.673382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.673382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.771410 (E_RNA)
where:
Base-Base interactions energy: -505.977
where: short stacking energy: -215.776
Base-Backbone interact. energy: -1.724
local terms energy: -219.071191
where:
bonds (distance) C4'-P energy: -44.445
bonds (distance) P-C4' energy: -43.874
flat angles C4'-P-C4' energy: -44.344
flat angles P-C4'-P energy: -27.950
tors. eta vs tors. theta energy: -58.457
Dist. restrs. and SS energy: 0.098 (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: 4
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -704.185933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.185933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.527236 (E_RNA)
where:
Base-Base interactions energy: -492.524
where: short stacking energy: -213.253
Base-Backbone interact. energy: -1.194
local terms energy: -210.809627
where:
bonds (distance) C4'-P energy: -31.505
bonds (distance) P-C4' energy: -41.474
flat angles C4'-P-C4' energy: -40.649
flat angles P-C4'-P energy: -34.547
tors. eta vs tors. theta energy: -62.635
Dist. restrs. and SS energy: 0.341 (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: 1
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -689.025256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.025256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.210747 (E_RNA)
where:
Base-Base interactions energy: -485.274
where: short stacking energy: -203.518
Base-Backbone interact. energy: -0.420
local terms energy: -203.516794
where:
bonds (distance) C4'-P energy: -33.347
bonds (distance) P-C4' energy: -36.205
flat angles C4'-P-C4' energy: -44.921
flat angles P-C4'-P energy: -32.541
tors. eta vs tors. theta energy: -56.503
Dist. restrs. and SS energy: 0.185 (S_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: 321
Temperature: 1.050000
Total energy: -693.829256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.829256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.334948 (E_RNA)
where:
Base-Base interactions energy: -490.926
where: short stacking energy: -210.438
Base-Backbone interact. energy: -0.881
local terms energy: -202.527942
where:
bonds (distance) C4'-P energy: -35.326
bonds (distance) P-C4' energy: -33.995
flat angles C4'-P-C4' energy: -43.541
flat angles P-C4'-P energy: -30.085
tors. eta vs tors. theta energy: -59.581
Dist. restrs. and SS energy: 0.506 (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: 5
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -657.090426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.090426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.517543 (E_RNA)
where:
Base-Base interactions energy: -465.282
where: short stacking energy: -201.834
Base-Backbone interact. energy: -0.561
local terms energy: -191.675052
where:
bonds (distance) C4'-P energy: -33.983
bonds (distance) P-C4' energy: -35.074
flat angles C4'-P-C4' energy: -43.539
flat angles P-C4'-P energy: -23.512
tors. eta vs tors. theta energy: -55.568
Dist. restrs. and SS energy: 0.427 (S_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: 321
Temperature: 1.150000
Total energy: -651.226605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.226605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.337232 (E_RNA)
where:
Base-Base interactions energy: -456.596
where: short stacking energy: -178.016
Base-Backbone interact. energy: 0.374
local terms energy: -195.114798
where:
bonds (distance) C4'-P energy: -38.370
bonds (distance) P-C4' energy: -42.231
flat angles C4'-P-C4' energy: -38.369
flat angles P-C4'-P energy: -27.397
tors. eta vs tors. theta energy: -48.748
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -645.692201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.692201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.140577 (E_RNA)
where:
Base-Base interactions energy: -451.077
where: short stacking energy: -190.642
Base-Backbone interact. energy: -0.399
local terms energy: -194.664994
where:
bonds (distance) C4'-P energy: -36.605
bonds (distance) P-C4' energy: -38.484
flat angles C4'-P-C4' energy: -40.777
flat angles P-C4'-P energy: -28.171
tors. eta vs tors. theta energy: -50.628
Dist. restrs. and SS energy: 0.448 (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: 8
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -609.046256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.046256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.589271 (E_RNA)
where:
Base-Base interactions energy: -432.766
where: short stacking energy: -179.844
Base-Backbone interact. energy: -1.049
local terms energy: -175.774075
where:
bonds (distance) C4'-P energy: -31.711
bonds (distance) P-C4' energy: -32.141
flat angles C4'-P-C4' energy: -38.223
flat angles P-C4'-P energy: -24.901
tors. eta vs tors. theta energy: -48.799
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -619.098646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.098646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.770546 (E_RNA)
where:
Base-Base interactions energy: -448.408
where: short stacking energy: -187.215
Base-Backbone interact. energy: 0.600
local terms energy: -171.962696
where:
bonds (distance) C4'-P energy: -30.872
bonds (distance) P-C4' energy: -26.448
flat angles C4'-P-C4' energy: -32.794
flat angles P-C4'-P energy: -29.253
tors. eta vs tors. theta energy: -52.596
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -596.017202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.017202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.032151 (E_RNA)
where:
Base-Base interactions energy: -436.670
where: short stacking energy: -177.176
Base-Backbone interact. energy: -0.305
local terms energy: -160.056972
where:
bonds (distance) C4'-P energy: -18.884
bonds (distance) P-C4' energy: -30.489
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -26.174
tors. eta vs tors. theta energy: -51.445
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -720.158712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.158712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.490341 (E_RNA)
where:
Base-Base interactions energy: -503.615
where: short stacking energy: -220.131
Base-Backbone interact. energy: -0.535
local terms energy: -216.340755
where:
bonds (distance) C4'-P energy: -29.267
bonds (distance) P-C4' energy: -41.161
flat angles C4'-P-C4' energy: -45.030
flat angles P-C4'-P energy: -34.222
tors. eta vs tors. theta energy: -66.661
Dist. restrs. and SS energy: 0.332 (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: 3
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -720.540778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.540778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.615421 (E_RNA)
where:
Base-Base interactions energy: -520.037
where: short stacking energy: -212.402
Base-Backbone interact. energy: -1.158
local terms energy: -200.420391
where:
bonds (distance) C4'-P energy: -39.114
bonds (distance) P-C4' energy: -32.619
flat angles C4'-P-C4' energy: -41.079
flat angles P-C4'-P energy: -29.914
tors. eta vs tors. theta energy: -57.694
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -711.324272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.324272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.529535 (E_RNA)
where:
Base-Base interactions energy: -505.696
where: short stacking energy: -222.771
Base-Backbone interact. energy: -0.574
local terms energy: -205.259142
where:
bonds (distance) C4'-P energy: -34.973
bonds (distance) P-C4' energy: -41.675
flat angles C4'-P-C4' energy: -37.808
flat angles P-C4'-P energy: -26.129
tors. eta vs tors. theta energy: -64.674
Dist. restrs. and SS energy: 0.205 (S_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: 322
Temperature: 1.050000
Total energy: -699.422474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.422474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.701677 (E_RNA)
where:
Base-Base interactions energy: -498.459
where: short stacking energy: -213.793
Base-Backbone interact. energy: -0.295
local terms energy: -200.947695
where:
bonds (distance) C4'-P energy: -40.449
bonds (distance) P-C4' energy: -38.763
flat angles C4'-P-C4' energy: -45.580
flat angles P-C4'-P energy: -19.094
tors. eta vs tors. theta energy: -57.062
Dist. restrs. and SS energy: 0.279 (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: 5
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -654.838400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.838400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.168788 (E_RNA)
where:
Base-Base interactions energy: -475.873
where: short stacking energy: -188.018
Base-Backbone interact. energy: -0.527
local terms energy: -178.768144
where:
bonds (distance) C4'-P energy: -37.606
bonds (distance) P-C4' energy: -30.414
flat angles C4'-P-C4' energy: -38.629
flat angles P-C4'-P energy: -25.832
tors. eta vs tors. theta energy: -46.287
Dist. restrs. and SS energy: 0.330 (S_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: 322
Temperature: 1.150000
Total energy: -655.525104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.525104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.185981 (E_RNA)
where:
Base-Base interactions energy: -460.836
where: short stacking energy: -187.642
Base-Backbone interact. energy: -0.389
local terms energy: -194.960709
where:
bonds (distance) C4'-P energy: -36.512
bonds (distance) P-C4' energy: -34.427
flat angles C4'-P-C4' energy: -41.766
flat angles P-C4'-P energy: -31.002
tors. eta vs tors. theta energy: -51.254
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -647.893442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.893442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.068431 (E_RNA)
where:
Base-Base interactions energy: -473.797
where: short stacking energy: -190.170
Base-Backbone interact. energy: -0.469
local terms energy: -173.802812
where:
bonds (distance) C4'-P energy: -27.659
bonds (distance) P-C4' energy: -34.701
flat angles C4'-P-C4' energy: -36.283
flat angles P-C4'-P energy: -29.824
tors. eta vs tors. theta energy: -45.335
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -611.448078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.448078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.442633 (E_RNA)
where:
Base-Base interactions energy: -443.611
where: short stacking energy: -174.687
Base-Backbone interact. energy: -0.262
local terms energy: -168.569025
where:
bonds (distance) C4'-P energy: -34.926
bonds (distance) P-C4' energy: -27.100
flat angles C4'-P-C4' energy: -36.268
flat angles P-C4'-P energy: -23.563
tors. eta vs tors. theta energy: -46.713
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -616.987775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.987775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.577348 (E_RNA)
where:
Base-Base interactions energy: -448.474
where: short stacking energy: -183.567
Base-Backbone interact. energy: -0.528
local terms energy: -168.575659
where:
bonds (distance) C4'-P energy: -31.761
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -37.879
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: -44.196
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -626.678581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.678581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.007091 (E_RNA)
where:
Base-Base interactions energy: -445.806
where: short stacking energy: -176.106
Base-Backbone interact. energy: -1.629
local terms energy: -179.571774
where:
bonds (distance) C4'-P energy: -34.616
bonds (distance) P-C4' energy: -34.361
flat angles C4'-P-C4' energy: -41.464
flat angles P-C4'-P energy: -20.867
tors. eta vs tors. theta energy: -48.263
Dist. restrs. and SS energy: 0.329 (S_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: 323
Temperature: 0.900000
Total energy: -717.094558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.094558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.385321 (E_RNA)
where:
Base-Base interactions energy: -508.976
where: short stacking energy: -223.445
Base-Backbone interact. energy: -0.601
local terms energy: -207.808243
where:
bonds (distance) C4'-P energy: -34.048
bonds (distance) P-C4' energy: -35.670
flat angles C4'-P-C4' energy: -44.720
flat angles P-C4'-P energy: -32.663
tors. eta vs tors. theta energy: -60.707
Dist. restrs. and SS energy: 0.291 (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: 3
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -711.805361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.805361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.248314 (E_RNA)
where:
Base-Base interactions energy: -503.604
where: short stacking energy: -214.587
Base-Backbone interact. energy: 0.249
local terms energy: -208.892922
where:
bonds (distance) C4'-P energy: -35.770
bonds (distance) P-C4' energy: -41.016
flat angles C4'-P-C4' energy: -39.615
flat angles P-C4'-P energy: -31.631
tors. eta vs tors. theta energy: -60.861
Dist. restrs. and SS energy: 0.443 (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: 323
Temperature: 1.000000
Total energy: -684.845721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.845721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.145058 (E_RNA)
where:
Base-Base interactions energy: -481.984
where: short stacking energy: -197.670
Base-Backbone interact. energy: -0.495
local terms energy: -202.665470
where:
bonds (distance) C4'-P energy: -39.071
bonds (distance) P-C4' energy: -38.507
flat angles C4'-P-C4' energy: -43.612
flat angles P-C4'-P energy: -29.686
tors. eta vs tors. theta energy: -51.790
Dist. restrs. and SS energy: 0.299 (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: 2
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -679.321781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.321781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.666245 (E_RNA)
where:
Base-Base interactions energy: -491.410
where: short stacking energy: -201.277
Base-Backbone interact. energy: -0.481
local terms energy: -187.774678
where:
bonds (distance) C4'-P energy: -37.383
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -43.461
flat angles P-C4'-P energy: -31.512
tors. eta vs tors. theta energy: -49.729
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -652.967812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.967812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.274121 (E_RNA)
where:
Base-Base interactions energy: -470.488
where: short stacking energy: -204.556
Base-Backbone interact. energy: -0.021
local terms energy: -182.764957
where:
bonds (distance) C4'-P energy: -29.894
bonds (distance) P-C4' energy: -32.510
flat angles C4'-P-C4' energy: -35.701
flat angles P-C4'-P energy: -31.021
tors. eta vs tors. theta energy: -53.638
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -652.342655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.342655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.529571 (E_RNA)
where:
Base-Base interactions energy: -460.926
where: short stacking energy: -185.394
Base-Backbone interact. energy: -0.054
local terms energy: -191.550155
where:
bonds (distance) C4'-P energy: -37.733
bonds (distance) P-C4' energy: -40.551
flat angles C4'-P-C4' energy: -38.858
flat angles P-C4'-P energy: -26.950
tors. eta vs tors. theta energy: -47.458
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -636.885739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.885739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.322434 (E_RNA)
where:
Base-Base interactions energy: -452.156
where: short stacking energy: -192.861
Base-Backbone interact. energy: -0.211
local terms energy: -184.954847
where:
bonds (distance) C4'-P energy: -32.523
bonds (distance) P-C4' energy: -31.294
flat angles C4'-P-C4' energy: -38.421
flat angles P-C4'-P energy: -25.172
tors. eta vs tors. theta energy: -57.544
Dist. restrs. and SS energy: 0.437 (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: 7
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -622.397933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.397933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.970213 (E_RNA)
where:
Base-Base interactions energy: -452.326
where: short stacking energy: -183.243
Base-Backbone interact. energy: -1.185
local terms energy: -169.458707
where:
bonds (distance) C4'-P energy: -33.519
bonds (distance) P-C4' energy: -27.294
flat angles C4'-P-C4' energy: -38.606
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -46.542
Dist. restrs. and SS energy: 0.572 (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: 8
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -610.762856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.762856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.123026 (E_RNA)
where:
Base-Base interactions energy: -444.513
where: short stacking energy: -177.098
Base-Backbone interact. energy: -0.117
local terms energy: -166.493186
where:
bonds (distance) C4'-P energy: -33.255
bonds (distance) P-C4' energy: -33.827
flat angles C4'-P-C4' energy: -28.958
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -47.377
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -603.839190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.839190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.194354 (E_RNA)
where:
Base-Base interactions energy: -428.567
where: short stacking energy: -174.630
Base-Backbone interact. energy: -0.491
local terms energy: -175.135935
where:
bonds (distance) C4'-P energy: -24.961
bonds (distance) P-C4' energy: -38.206
flat angles C4'-P-C4' energy: -42.667
flat angles P-C4'-P energy: -20.698
tors. eta vs tors. theta energy: -48.603
Dist. restrs. and SS energy: 0.355 (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: 4
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -721.988239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.988239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.017849 (E_RNA)
where:
Base-Base interactions energy: -496.983
where: short stacking energy: -207.120
Base-Backbone interact. energy: 0.909
local terms energy: -225.944297
where:
bonds (distance) C4'-P energy: -43.559
bonds (distance) P-C4' energy: -42.451
flat angles C4'-P-C4' energy: -45.174
flat angles P-C4'-P energy: -34.357
tors. eta vs tors. theta energy: -60.404
Dist. restrs. and SS energy: 0.030 (S_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: 324
Temperature: 0.950000
Total energy: -718.534013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.534013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.688329 (E_RNA)
where:
Base-Base interactions energy: -517.250
where: short stacking energy: -218.364
Base-Backbone interact. energy: -0.371
local terms energy: -201.068100
where:
bonds (distance) C4'-P energy: -39.041
bonds (distance) P-C4' energy: -32.195
flat angles C4'-P-C4' energy: -43.938
flat angles P-C4'-P energy: -28.901
tors. eta vs tors. theta energy: -56.992
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -684.966967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.966967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.141731 (E_RNA)
where:
Base-Base interactions energy: -483.140
where: short stacking energy: -195.812
Base-Backbone interact. energy: -1.221
local terms energy: -200.781526
where:
bonds (distance) C4'-P energy: -33.646
bonds (distance) P-C4' energy: -38.293
flat angles C4'-P-C4' energy: -40.921
flat angles P-C4'-P energy: -30.747
tors. eta vs tors. theta energy: -57.175
Dist. restrs. and SS energy: 0.175 (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: 2
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -688.160890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.160890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.553471 (E_RNA)
where:
Base-Base interactions energy: -487.359
where: short stacking energy: -210.889
Base-Backbone interact. energy: -0.021
local terms energy: -201.173298
where:
bonds (distance) C4'-P energy: -35.388
bonds (distance) P-C4' energy: -36.047
flat angles C4'-P-C4' energy: -43.103
flat angles P-C4'-P energy: -27.812
tors. eta vs tors. theta energy: -58.824
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -656.943444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.943444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.520263 (E_RNA)
where:
Base-Base interactions energy: -480.838
where: short stacking energy: -202.087
Base-Backbone interact. energy: -0.407
local terms energy: -176.274511
where:
bonds (distance) C4'-P energy: -27.387
bonds (distance) P-C4' energy: -37.403
flat angles C4'-P-C4' energy: -37.103
flat angles P-C4'-P energy: -23.559
tors. eta vs tors. theta energy: -50.822
Dist. restrs. and SS energy: 0.577 (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: 5
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -655.157407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.157407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.445447 (E_RNA)
where:
Base-Base interactions energy: -464.644
where: short stacking energy: -196.451
Base-Backbone interact. energy: -0.699
local terms energy: -190.102632
where:
bonds (distance) C4'-P energy: -34.736
bonds (distance) P-C4' energy: -30.849
flat angles C4'-P-C4' energy: -39.028
flat angles P-C4'-P energy: -33.548
tors. eta vs tors. theta energy: -51.941
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -651.638701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.638701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.979502 (E_RNA)
where:
Base-Base interactions energy: -456.711
where: short stacking energy: -185.250
Base-Backbone interact. energy: 0.000
local terms energy: -195.268875
where:
bonds (distance) C4'-P energy: -34.603
bonds (distance) P-C4' energy: -38.373
flat angles C4'-P-C4' energy: -42.183
flat angles P-C4'-P energy: -27.570
tors. eta vs tors. theta energy: -52.540
Dist. restrs. and SS energy: 0.341 (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: 324
Temperature: 1.250000
Total energy: -618.487460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.487460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.341913 (E_RNA)
where:
Base-Base interactions energy: -431.098
where: short stacking energy: -174.423
Base-Backbone interact. energy: -0.224
local terms energy: -188.019744
where:
bonds (distance) C4'-P energy: -33.918
bonds (distance) P-C4' energy: -38.595
flat angles C4'-P-C4' energy: -39.236
flat angles P-C4'-P energy: -27.966
tors. eta vs tors. theta energy: -48.304
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -626.145110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.145110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.704788 (E_RNA)
where:
Base-Base interactions energy: -455.241
where: short stacking energy: -188.969
Base-Backbone interact. energy: -0.396
local terms energy: -171.068137
where:
bonds (distance) C4'-P energy: -19.199
bonds (distance) P-C4' energy: -31.989
flat angles C4'-P-C4' energy: -39.620
flat angles P-C4'-P energy: -28.429
tors. eta vs tors. theta energy: -51.832
Dist. restrs. and SS energy: 0.560 (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: 8
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -592.458145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.458145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.174913 (E_RNA)
where:
Base-Base interactions energy: -440.036
where: short stacking energy: -180.000
Base-Backbone interact. energy: -1.617
local terms energy: -151.521269
where:
bonds (distance) C4'-P energy: -27.594
bonds (distance) P-C4' energy: -23.053
flat angles C4'-P-C4' energy: -31.486
flat angles P-C4'-P energy: -23.833
tors. eta vs tors. theta energy: -45.555
Dist. restrs. and SS energy: 0.717 (S_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: 325
Temperature: 0.900000
Total energy: -722.963845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.963845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.030806 (E_RNA)
where:
Base-Base interactions energy: -508.827
where: short stacking energy: -218.913
Base-Backbone interact. energy: -0.003
local terms energy: -214.200097
where:
bonds (distance) C4'-P energy: -35.386
bonds (distance) P-C4' energy: -38.097
flat angles C4'-P-C4' energy: -45.220
flat angles P-C4'-P energy: -33.116
tors. eta vs tors. theta energy: -62.381
Dist. restrs. and SS energy: 0.067 (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: 1
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -687.696033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.696033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.075957 (E_RNA)
where:
Base-Base interactions energy: -480.803
where: short stacking energy: -198.777
Base-Backbone interact. energy: -1.015
local terms energy: -206.258006
where:
bonds (distance) C4'-P energy: -39.427
bonds (distance) P-C4' energy: -35.657
flat angles C4'-P-C4' energy: -41.900
flat angles P-C4'-P energy: -27.832
tors. eta vs tors. theta energy: -61.442
Dist. restrs. and SS energy: 0.380 (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: 3
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -693.395022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.395022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.653295 (E_RNA)
where:
Base-Base interactions energy: -500.175
where: short stacking energy: -198.847
Base-Backbone interact. energy: 1.755
local terms energy: -195.233748
where:
bonds (distance) C4'-P energy: -31.149
bonds (distance) P-C4' energy: -33.965
flat angles C4'-P-C4' energy: -42.354
flat angles P-C4'-P energy: -34.987
tors. eta vs tors. theta energy: -52.778
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -674.033443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.033443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.559816 (E_RNA)
where:
Base-Base interactions energy: -488.347
where: short stacking energy: -203.857
Base-Backbone interact. energy: -0.650
local terms energy: -185.562066
where:
bonds (distance) C4'-P energy: -36.176
bonds (distance) P-C4' energy: -30.558
flat angles C4'-P-C4' energy: -37.914
flat angles P-C4'-P energy: -23.267
tors. eta vs tors. theta energy: -57.647
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -651.523949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.523949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.149643 (E_RNA)
where:
Base-Base interactions energy: -476.791
where: short stacking energy: -191.050
Base-Backbone interact. energy: -0.177
local terms energy: -175.181597
where:
bonds (distance) C4'-P energy: -28.372
bonds (distance) P-C4' energy: -36.610
flat angles C4'-P-C4' energy: -35.731
flat angles P-C4'-P energy: -27.638
tors. eta vs tors. theta energy: -46.831
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -656.412985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.412985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.023904 (E_RNA)
where:
Base-Base interactions energy: -467.567
where: short stacking energy: -186.479
Base-Backbone interact. energy: -0.481
local terms energy: -188.975838
where:
bonds (distance) C4'-P energy: -33.432
bonds (distance) P-C4' energy: -41.078
flat angles C4'-P-C4' energy: -43.290
flat angles P-C4'-P energy: -22.238
tors. eta vs tors. theta energy: -48.938
Dist. restrs. and SS energy: 0.611 (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: 5
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -638.780610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.780610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.151519 (E_RNA)
where:
Base-Base interactions energy: -453.936
where: short stacking energy: -183.560
Base-Backbone interact. energy: -0.744
local terms energy: -184.471346
where:
bonds (distance) C4'-P energy: -41.963
bonds (distance) P-C4' energy: -31.655
flat angles C4'-P-C4' energy: -36.886
flat angles P-C4'-P energy: -20.685
tors. eta vs tors. theta energy: -53.283
Dist. restrs. and SS energy: 0.371 (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: 6
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -622.948183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.948183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.429407 (E_RNA)
where:
Base-Base interactions energy: -444.778
where: short stacking energy: -176.805
Base-Backbone interact. energy: -1.389
local terms energy: -177.262170
where:
bonds (distance) C4'-P energy: -36.261
bonds (distance) P-C4' energy: -27.403
flat angles C4'-P-C4' energy: -36.946
flat angles P-C4'-P energy: -28.021
tors. eta vs tors. theta energy: -48.631
Dist. restrs. and SS energy: 0.481 (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: 10
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -620.337869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.337869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.017885 (E_RNA)
where:
Base-Base interactions energy: -446.497
where: short stacking energy: -183.381
Base-Backbone interact. energy: -0.403
local terms energy: -174.118133
where:
bonds (distance) C4'-P energy: -24.465
bonds (distance) P-C4' energy: -38.386
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -25.586
tors. eta vs tors. theta energy: -51.090
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -580.230694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.230694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.774310 (E_RNA)
where:
Base-Base interactions energy: -410.154
where: short stacking energy: -162.813
Base-Backbone interact. energy: -0.324
local terms energy: -173.295745
where:
bonds (distance) C4'-P energy: -30.904
bonds (distance) P-C4' energy: -38.360
flat angles C4'-P-C4' energy: -36.831
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -44.600
Dist. restrs. and SS energy: 3.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -738.880167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.880167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.211528 (E_RNA)
where:
Base-Base interactions energy: -521.077
where: short stacking energy: -225.566
Base-Backbone interact. energy: -0.008
local terms energy: -218.126536
where:
bonds (distance) C4'-P energy: -37.183
bonds (distance) P-C4' energy: -34.464
flat angles C4'-P-C4' energy: -46.128
flat angles P-C4'-P energy: -35.939
tors. eta vs tors. theta energy: -64.413
Dist. restrs. and SS energy: 0.331 (S_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: 326
Temperature: 0.950000
Total energy: -688.874060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.874060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.463049 (E_RNA)
where:
Base-Base interactions energy: -478.598
where: short stacking energy: -194.719
Base-Backbone interact. energy: -0.848
local terms energy: -210.016813
where:
bonds (distance) C4'-P energy: -36.231
bonds (distance) P-C4' energy: -41.091
flat angles C4'-P-C4' energy: -45.229
flat angles P-C4'-P energy: -30.212
tors. eta vs tors. theta energy: -57.254
Dist. restrs. and SS energy: 0.589 (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: 326
Temperature: 1.000000
Total energy: -702.773164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.773164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.038239 (E_RNA)
where:
Base-Base interactions energy: -499.944
where: short stacking energy: -210.893
Base-Backbone interact. energy: -0.096
local terms energy: -202.998759
where:
bonds (distance) C4'-P energy: -25.930
bonds (distance) P-C4' energy: -38.461
flat angles C4'-P-C4' energy: -41.734
flat angles P-C4'-P energy: -34.242
tors. eta vs tors. theta energy: -62.631
Dist. restrs. and SS energy: 0.265 (S_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: 326
Temperature: 1.050000
Total energy: -674.023799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.023799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.320995 (E_RNA)
where:
Base-Base interactions energy: -484.233
where: short stacking energy: -199.106
Base-Backbone interact. energy: -0.376
local terms energy: -189.711612
where:
bonds (distance) C4'-P energy: -32.744
bonds (distance) P-C4' energy: -28.607
flat angles C4'-P-C4' energy: -41.674
flat angles P-C4'-P energy: -34.116
tors. eta vs tors. theta energy: -52.571
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -663.558754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.558754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.033191 (E_RNA)
where:
Base-Base interactions energy: -481.096
where: short stacking energy: -196.295
Base-Backbone interact. energy: -0.514
local terms energy: -182.423526
where:
bonds (distance) C4'-P energy: -28.710
bonds (distance) P-C4' energy: -34.449
flat angles C4'-P-C4' energy: -35.366
flat angles P-C4'-P energy: -31.592
tors. eta vs tors. theta energy: -52.308
Dist. restrs. and SS energy: 0.474 (S_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: 326
Temperature: 1.150000
Total energy: -655.730271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.730271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.370517 (E_RNA)
where:
Base-Base interactions energy: -478.746
where: short stacking energy: -188.782
Base-Backbone interact. energy: -0.583
local terms energy: -177.041810
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -30.644
flat angles C4'-P-C4' energy: -42.034
flat angles P-C4'-P energy: -23.922
tors. eta vs tors. theta energy: -55.349
Dist. restrs. and SS energy: 0.640 (S_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: 326
Temperature: 1.200000
Total energy: -648.683427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.683427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.209675 (E_RNA)
where:
Base-Base interactions energy: -456.356
where: short stacking energy: -191.924
Base-Backbone interact. energy: -0.356
local terms energy: -192.498138
where:
bonds (distance) C4'-P energy: -32.399
bonds (distance) P-C4' energy: -33.781
flat angles C4'-P-C4' energy: -41.191
flat angles P-C4'-P energy: -31.917
tors. eta vs tors. theta energy: -53.210
Dist. restrs. and SS energy: 0.526 (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: 6
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -618.815999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.815999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.352614 (E_RNA)
where:
Base-Base interactions energy: -441.324
where: short stacking energy: -178.312
Base-Backbone interact. energy: 0.342
local terms energy: -178.370390
where:
bonds (distance) C4'-P energy: -34.596
bonds (distance) P-C4' energy: -38.444
flat angles C4'-P-C4' energy: -35.221
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -46.618
Dist. restrs. and SS energy: 0.537 (S_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: 326
Temperature: 1.300000
Total energy: -598.946704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.946704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.181694 (E_RNA)
where:
Base-Base interactions energy: -428.188
where: short stacking energy: -177.480
Base-Backbone interact. energy: 0.000
local terms energy: -171.993704
where:
bonds (distance) C4'-P energy: -31.254
bonds (distance) P-C4' energy: -35.418
flat angles C4'-P-C4' energy: -34.523
flat angles P-C4'-P energy: -21.521
tors. eta vs tors. theta energy: -49.277
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: 10, replica: 10
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -588.339976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.339976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.081450 (E_RNA)
where:
Base-Base interactions energy: -409.679
where: short stacking energy: -162.154
Base-Backbone interact. energy: -0.412
local terms energy: -178.990730
where:
bonds (distance) C4'-P energy: -37.317
bonds (distance) P-C4' energy: -34.296
flat angles C4'-P-C4' energy: -32.336
flat angles P-C4'-P energy: -26.835
tors. eta vs tors. theta energy: -48.206
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -722.813224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.813224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.048053 (E_RNA)
where:
Base-Base interactions energy: -514.189
where: short stacking energy: -220.293
Base-Backbone interact. energy: -0.318
local terms energy: -208.541511
where:
bonds (distance) C4'-P energy: -37.840
bonds (distance) P-C4' energy: -34.712
flat angles C4'-P-C4' energy: -43.684
flat angles P-C4'-P energy: -26.558
tors. eta vs tors. theta energy: -65.748
Dist. restrs. and SS energy: 0.235 (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: 1
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -701.169778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.169778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.621715 (E_RNA)
where:
Base-Base interactions energy: -507.498
where: short stacking energy: -207.805
Base-Backbone interact. energy: 0.724
local terms energy: -194.848283
where:
bonds (distance) C4'-P energy: -32.596
bonds (distance) P-C4' energy: -36.917
flat angles C4'-P-C4' energy: -39.238
flat angles P-C4'-P energy: -30.863
tors. eta vs tors. theta energy: -55.234
Dist. restrs. and SS energy: 0.452 (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: 2
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -683.382146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.382146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.609732 (E_RNA)
where:
Base-Base interactions energy: -486.090
where: short stacking energy: -197.658
Base-Backbone interact. energy: -1.492
local terms energy: -196.027166
where:
bonds (distance) C4'-P energy: -28.958
bonds (distance) P-C4' energy: -34.774
flat angles C4'-P-C4' energy: -44.557
flat angles P-C4'-P energy: -27.596
tors. eta vs tors. theta energy: -60.141
Dist. restrs. and SS energy: 0.228 (S_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: 327
Temperature: 1.050000
Total energy: -668.132880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.132880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.454152 (E_RNA)
where:
Base-Base interactions energy: -478.949
where: short stacking energy: -200.726
Base-Backbone interact. energy: -0.466
local terms energy: -189.039118
where:
bonds (distance) C4'-P energy: -35.188
bonds (distance) P-C4' energy: -28.579
flat angles C4'-P-C4' energy: -42.244
flat angles P-C4'-P energy: -29.899
tors. eta vs tors. theta energy: -53.129
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -655.853692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.853692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.205956 (E_RNA)
where:
Base-Base interactions energy: -471.450
where: short stacking energy: -202.505
Base-Backbone interact. energy: 0.111
local terms energy: -184.866789
where:
bonds (distance) C4'-P energy: -31.232
bonds (distance) P-C4' energy: -32.699
flat angles C4'-P-C4' energy: -42.307
flat angles P-C4'-P energy: -27.656
tors. eta vs tors. theta energy: -50.973
Dist. restrs. and SS energy: 0.352 (S_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: 327
Temperature: 1.150000
Total energy: -642.070738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.070738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.655323 (E_RNA)
where:
Base-Base interactions energy: -457.132
where: short stacking energy: -193.666
Base-Backbone interact. energy: -0.268
local terms energy: -185.254935
where:
bonds (distance) C4'-P energy: -31.442
bonds (distance) P-C4' energy: -37.549
flat angles C4'-P-C4' energy: -37.874
flat angles P-C4'-P energy: -25.486
tors. eta vs tors. theta energy: -52.905
Dist. restrs. and SS energy: 0.585 (S_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: 327
Temperature: 1.200000
Total energy: -642.774741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.774741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.095811 (E_RNA)
where:
Base-Base interactions energy: -456.511
where: short stacking energy: -183.217
Base-Backbone interact. energy: 0.130
local terms energy: -186.714296
where:
bonds (distance) C4'-P energy: -36.538
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -38.464
flat angles P-C4'-P energy: -31.816
tors. eta vs tors. theta energy: -49.943
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -631.165156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.165156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.698734 (E_RNA)
where:
Base-Base interactions energy: -455.121
where: short stacking energy: -177.892
Base-Backbone interact. energy: -1.638
local terms energy: -174.939614
where:
bonds (distance) C4'-P energy: -31.689
bonds (distance) P-C4' energy: -27.395
flat angles C4'-P-C4' energy: -33.060
flat angles P-C4'-P energy: -30.777
tors. eta vs tors. theta energy: -52.019
Dist. restrs. and SS energy: 0.534 (S_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: 327
Temperature: 1.300000
Total energy: -591.522316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.522316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.340390 (E_RNA)
where:
Base-Base interactions energy: -436.629
where: short stacking energy: -175.698
Base-Backbone interact. energy: -0.453
local terms energy: -155.258368
where:
bonds (distance) C4'-P energy: -29.264
bonds (distance) P-C4' energy: -29.077
flat angles C4'-P-C4' energy: -30.102
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -42.094
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -588.705568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.705568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.940155 (E_RNA)
where:
Base-Base interactions energy: -428.146
where: short stacking energy: -162.487
Base-Backbone interact. energy: 0.259
local terms energy: -161.053573
where:
bonds (distance) C4'-P energy: -33.748
bonds (distance) P-C4' energy: -32.489
flat angles C4'-P-C4' energy: -32.435
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -39.592
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -723.776836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.776836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.471194 (E_RNA)
where:
Base-Base interactions energy: -504.408
where: short stacking energy: -221.440
Base-Backbone interact. energy: 0.485
local terms energy: -220.547824
where:
bonds (distance) C4'-P energy: -41.152
bonds (distance) P-C4' energy: -38.982
flat angles C4'-P-C4' energy: -43.822
flat angles P-C4'-P energy: -33.166
tors. eta vs tors. theta energy: -63.426
Dist. restrs. and SS energy: 0.694 (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: 1
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -695.434635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.856188 (E_RNA)
where:
Base-Base interactions energy: -478.913
where: short stacking energy: -198.377
Base-Backbone interact. energy: -0.344
local terms energy: -216.599474
where:
bonds (distance) C4'-P energy: -38.826
bonds (distance) P-C4' energy: -44.803
flat angles C4'-P-C4' energy: -41.313
flat angles P-C4'-P energy: -34.339
tors. eta vs tors. theta energy: -57.318
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -675.618404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.618404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.867368 (E_RNA)
where:
Base-Base interactions energy: -475.039
where: short stacking energy: -200.831
Base-Backbone interact. energy: -0.306
local terms energy: -200.522544
where:
bonds (distance) C4'-P energy: -35.130
bonds (distance) P-C4' energy: -38.840
flat angles C4'-P-C4' energy: -40.410
flat angles P-C4'-P energy: -30.729
tors. eta vs tors. theta energy: -55.414
Dist. restrs. and SS energy: 0.249 (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: 328
Temperature: 1.050000
Total energy: -665.565029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.565029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.781640 (E_RNA)
where:
Base-Base interactions energy: -462.001
where: short stacking energy: -195.752
Base-Backbone interact. energy: 1.517
local terms energy: -205.298388
where:
bonds (distance) C4'-P energy: -32.641
bonds (distance) P-C4' energy: -44.796
flat angles C4'-P-C4' energy: -38.689
flat angles P-C4'-P energy: -28.684
tors. eta vs tors. theta energy: -60.488
Dist. restrs. and SS energy: 0.217 (S_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: -660.058621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.058621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.193945 (E_RNA)
where:
Base-Base interactions energy: -479.417
where: short stacking energy: -195.770
Base-Backbone interact. energy: -0.238
local terms energy: -180.538220
where:
bonds (distance) C4'-P energy: -28.919
bonds (distance) P-C4' energy: -26.871
flat angles C4'-P-C4' energy: -43.263
flat angles P-C4'-P energy: -26.345
tors. eta vs tors. theta energy: -55.140
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -650.854344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.854344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.538352 (E_RNA)
where:
Base-Base interactions energy: -474.523
where: short stacking energy: -194.808
Base-Backbone interact. energy: -0.522
local terms energy: -176.493710
where:
bonds (distance) C4'-P energy: -34.426
bonds (distance) P-C4' energy: -32.580
flat angles C4'-P-C4' energy: -39.628
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -46.586
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -634.542775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.542775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.101968 (E_RNA)
where:
Base-Base interactions energy: -455.639
where: short stacking energy: -176.935
Base-Backbone interact. energy: -0.433
local terms energy: -179.030666
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -34.322
flat angles C4'-P-C4' energy: -41.446
flat angles P-C4'-P energy: -26.595
tors. eta vs tors. theta energy: -52.829
Dist. restrs. and SS energy: 0.559 (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: 6
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -639.810149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.810149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.219266 (E_RNA)
where:
Base-Base interactions energy: -466.486
where: short stacking energy: -186.945
Base-Backbone interact. energy: -0.541
local terms energy: -173.191836
where:
bonds (distance) C4'-P energy: -31.074
bonds (distance) P-C4' energy: -29.698
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -27.677
tors. eta vs tors. theta energy: -52.385
Dist. restrs. and SS energy: 0.409 (S_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: -599.239265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.239265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.106799 (E_RNA)
where:
Base-Base interactions energy: -435.006
where: short stacking energy: -175.075
Base-Backbone interact. energy: -0.853
local terms energy: -164.247091
where:
bonds (distance) C4'-P energy: -22.527
bonds (distance) P-C4' energy: -26.635
flat angles C4'-P-C4' energy: -40.136
flat angles P-C4'-P energy: -27.993
tors. eta vs tors. theta energy: -46.955
Dist. restrs. and SS energy: 0.868 (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: 8
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -610.014622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.014622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.930855 (E_RNA)
where:
Base-Base interactions energy: -424.568
where: short stacking energy: -170.136
Base-Backbone interact. energy: -0.227
local terms energy: -186.135862
where:
bonds (distance) C4'-P energy: -35.446
bonds (distance) P-C4' energy: -31.990
flat angles C4'-P-C4' energy: -37.678
flat angles P-C4'-P energy: -25.085
tors. eta vs tors. theta energy: -55.936
Dist. restrs. and SS energy: 0.916 (S_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: 329
Temperature: 0.900000
Total energy: -721.192077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.192077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.371760 (E_RNA)
where:
Base-Base interactions energy: -506.925
where: short stacking energy: -218.424
Base-Backbone interact. energy: 1.059
local terms energy: -215.506349
where:
bonds (distance) C4'-P energy: -35.541
bonds (distance) P-C4' energy: -40.212
flat angles C4'-P-C4' energy: -47.570
flat angles P-C4'-P energy: -30.537
tors. eta vs tors. theta energy: -61.647
Dist. restrs. and SS energy: 0.180 (S_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: 329
Temperature: 0.950000
Total energy: -710.440044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.440044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.689676 (E_RNA)
where:
Base-Base interactions energy: -501.877
where: short stacking energy: -205.451
Base-Backbone interact. energy: -1.286
local terms energy: -207.527133
where:
bonds (distance) C4'-P energy: -39.067
bonds (distance) P-C4' energy: -34.313
flat angles C4'-P-C4' energy: -46.395
flat angles P-C4'-P energy: -30.002
tors. eta vs tors. theta energy: -57.751
Dist. restrs. and SS energy: 0.250 (S_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: 329
Temperature: 1.000000
Total energy: -682.311072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.311072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.873088 (E_RNA)
where:
Base-Base interactions energy: -486.521
where: short stacking energy: -191.202
Base-Backbone interact. energy: -0.519
local terms energy: -195.832816
where:
bonds (distance) C4'-P energy: -36.749
bonds (distance) P-C4' energy: -37.947
flat angles C4'-P-C4' energy: -43.777
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -52.052
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -665.216554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.216554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.263515 (E_RNA)
where:
Base-Base interactions energy: -484.173
where: short stacking energy: -188.506
Base-Backbone interact. energy: 0.170
local terms energy: -181.260779
where:
bonds (distance) C4'-P energy: -29.998
bonds (distance) P-C4' energy: -34.065
flat angles C4'-P-C4' energy: -34.930
flat angles P-C4'-P energy: -27.410
tors. eta vs tors. theta energy: -54.858
Dist. restrs. and SS energy: 0.047 (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: 7
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -674.524262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.524262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.879188 (E_RNA)
where:
Base-Base interactions energy: -486.210
where: short stacking energy: -209.627
Base-Backbone interact. energy: -0.015
local terms energy: -188.653755
where:
bonds (distance) C4'-P energy: -39.615
bonds (distance) P-C4' energy: -24.177
flat angles C4'-P-C4' energy: -34.280
flat angles P-C4'-P energy: -25.996
tors. eta vs tors. theta energy: -64.585
Dist. restrs. and SS energy: 0.355 (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: 5
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -647.378133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.378133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.779184 (E_RNA)
where:
Base-Base interactions energy: -461.542
where: short stacking energy: -181.233
Base-Backbone interact. energy: -0.475
local terms energy: -185.762691
where:
bonds (distance) C4'-P energy: -33.915
bonds (distance) P-C4' energy: -37.425
flat angles C4'-P-C4' energy: -38.594
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -51.385
Dist. restrs. and SS energy: 0.401 (S_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: 329
Temperature: 1.200000
Total energy: -639.080922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.080922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.411031 (E_RNA)
where:
Base-Base interactions energy: -445.698
where: short stacking energy: -176.440
Base-Backbone interact. energy: -0.991
local terms energy: -192.722396
where:
bonds (distance) C4'-P energy: -31.913
bonds (distance) P-C4' energy: -39.093
flat angles C4'-P-C4' energy: -41.513
flat angles P-C4'-P energy: -28.276
tors. eta vs tors. theta energy: -51.929
Dist. restrs. and SS energy: 0.330 (S_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: 329
Temperature: 1.250000
Total energy: -617.592548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.592548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.233050 (E_RNA)
where:
Base-Base interactions energy: -441.584
where: short stacking energy: -182.036
Base-Backbone interact. energy: -0.611
local terms energy: -176.037761
where:
bonds (distance) C4'-P energy: -29.248
bonds (distance) P-C4' energy: -36.408
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -27.976
tors. eta vs tors. theta energy: -49.452
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -621.469633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.469633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.062371 (E_RNA)
where:
Base-Base interactions energy: -456.010
where: short stacking energy: -194.638
Base-Backbone interact. energy: -1.119
local terms energy: -164.933215
where:
bonds (distance) C4'-P energy: -28.929
bonds (distance) P-C4' energy: -30.652
flat angles C4'-P-C4' energy: -34.715
flat angles P-C4'-P energy: -18.742
tors. eta vs tors. theta energy: -51.894
Dist. restrs. and SS energy: 0.593 (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: 8
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -586.594869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.594869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.209420 (E_RNA)
where:
Base-Base interactions energy: -418.393
where: short stacking energy: -164.949
Base-Backbone interact. energy: -0.232
local terms energy: -168.584400
where:
bonds (distance) C4'-P energy: -31.735
bonds (distance) P-C4' energy: -33.026
flat angles C4'-P-C4' energy: -36.072
flat angles P-C4'-P energy: -24.453
tors. eta vs tors. theta energy: -43.299
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -722.577529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.577529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.458858 (E_RNA)
where:
Base-Base interactions energy: -502.465
where: short stacking energy: -222.538
Base-Backbone interact. energy: -0.781
local terms energy: -220.213261
where:
bonds (distance) C4'-P energy: -38.476
bonds (distance) P-C4' energy: -39.526
flat angles C4'-P-C4' energy: -45.593
flat angles P-C4'-P energy: -32.123
tors. eta vs tors. theta energy: -64.495
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -711.000882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.000882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.514568 (E_RNA)
where:
Base-Base interactions energy: -501.136
where: short stacking energy: -213.128
Base-Backbone interact. energy: -0.348
local terms energy: -210.030736
where:
bonds (distance) C4'-P energy: -40.825
bonds (distance) P-C4' energy: -38.841
flat angles C4'-P-C4' energy: -41.625
flat angles P-C4'-P energy: -30.856
tors. eta vs tors. theta energy: -57.884
Dist. restrs. and SS energy: 0.514 (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: 3
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -683.797449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.797449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.060367 (E_RNA)
where:
Base-Base interactions energy: -494.513
where: short stacking energy: -195.365
Base-Backbone interact. energy: -1.055
local terms energy: -188.492642
where:
bonds (distance) C4'-P energy: -31.253
bonds (distance) P-C4' energy: -38.556
flat angles C4'-P-C4' energy: -37.316
flat angles P-C4'-P energy: -30.618
tors. eta vs tors. theta energy: -50.749
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -674.893186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.893186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.058424 (E_RNA)
where:
Base-Base interactions energy: -483.563
where: short stacking energy: -201.818
Base-Backbone interact. energy: 0.688
local terms energy: -192.183179
where:
bonds (distance) C4'-P energy: -30.880
bonds (distance) P-C4' energy: -39.121
flat angles C4'-P-C4' energy: -34.189
flat angles P-C4'-P energy: -29.287
tors. eta vs tors. theta energy: -58.706
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -669.161899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.161899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.856196 (E_RNA)
where:
Base-Base interactions energy: -465.537
where: short stacking energy: -188.285
Base-Backbone interact. energy: -0.520
local terms energy: -203.798446
where:
bonds (distance) C4'-P energy: -42.580
bonds (distance) P-C4' energy: -38.244
flat angles C4'-P-C4' energy: -36.743
flat angles P-C4'-P energy: -31.715
tors. eta vs tors. theta energy: -54.518
Dist. restrs. and SS energy: 0.694 (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: 7
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -663.823834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.823834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.297255 (E_RNA)
where:
Base-Base interactions energy: -474.571
where: short stacking energy: -197.841
Base-Backbone interact. energy: -1.118
local terms energy: -188.608392
where:
bonds (distance) C4'-P energy: -32.587
bonds (distance) P-C4' energy: -35.645
flat angles C4'-P-C4' energy: -36.732
flat angles P-C4'-P energy: -24.933
tors. eta vs tors. theta energy: -58.710
Dist. restrs. and SS energy: 0.473 (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: 9
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -637.342448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.342448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.502680 (E_RNA)
where:
Base-Base interactions energy: -456.089
where: short stacking energy: -183.533
Base-Backbone interact. energy: -0.847
local terms energy: -180.566465
where:
bonds (distance) C4'-P energy: -34.804
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -37.030
flat angles P-C4'-P energy: -26.192
tors. eta vs tors. theta energy: -54.144
Dist. restrs. and SS energy: 0.160 (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: 10
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -630.773344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.773344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.468645 (E_RNA)
where:
Base-Base interactions energy: -446.844
where: short stacking energy: -183.785
Base-Backbone interact. energy: -0.424
local terms energy: -184.200767
where:
bonds (distance) C4'-P energy: -34.897
bonds (distance) P-C4' energy: -40.362
flat angles C4'-P-C4' energy: -36.672
flat angles P-C4'-P energy: -26.148
tors. eta vs tors. theta energy: -46.121
Dist. restrs. and SS energy: 0.695 (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: 330
Temperature: 1.300000
Total energy: -616.024245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.024245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.796555 (E_RNA)
where:
Base-Base interactions energy: -445.307
where: short stacking energy: -177.587
Base-Backbone interact. energy: -0.772
local terms energy: -170.716908
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -32.039
flat angles C4'-P-C4' energy: -35.519
flat angles P-C4'-P energy: -27.534
tors. eta vs tors. theta energy: -49.718
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -574.333852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.333852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.641600 (E_RNA)
where:
Base-Base interactions energy: -415.739
where: short stacking energy: -162.685
Base-Backbone interact. energy: -1.167
local terms energy: -158.735707
where:
bonds (distance) C4'-P energy: -28.392
bonds (distance) P-C4' energy: -28.064
flat angles C4'-P-C4' energy: -33.771
flat angles P-C4'-P energy: -22.441
tors. eta vs tors. theta energy: -46.067
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -733.317720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.317720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.472863 (E_RNA)
where:
Base-Base interactions energy: -508.461
where: short stacking energy: -222.171
Base-Backbone interact. energy: -0.203
local terms energy: -224.808594
where:
bonds (distance) C4'-P energy: -36.593
bonds (distance) P-C4' energy: -38.023
flat angles C4'-P-C4' energy: -46.311
flat angles P-C4'-P energy: -38.319
tors. eta vs tors. theta energy: -65.563
Dist. restrs. and SS energy: 0.155 (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: 3
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -718.401886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.401886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.747551 (E_RNA)
where:
Base-Base interactions energy: -510.597
where: short stacking energy: -219.099
Base-Backbone interact. energy: -0.488
local terms energy: -207.661955
where:
bonds (distance) C4'-P energy: -42.783
bonds (distance) P-C4' energy: -39.945
flat angles C4'-P-C4' energy: -44.383
flat angles P-C4'-P energy: -23.612
tors. eta vs tors. theta energy: -56.939
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -691.837692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.837692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.055781 (E_RNA)
where:
Base-Base interactions energy: -494.322
where: short stacking energy: -201.253
Base-Backbone interact. energy: -1.170
local terms energy: -196.564062
where:
bonds (distance) C4'-P energy: -38.415
bonds (distance) P-C4' energy: -34.311
flat angles C4'-P-C4' energy: -38.683
flat angles P-C4'-P energy: -30.336
tors. eta vs tors. theta energy: -54.819
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -670.641980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.641980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.011989 (E_RNA)
where:
Base-Base interactions energy: -484.291
where: short stacking energy: -200.613
Base-Backbone interact. energy: -0.186
local terms energy: -186.535399
where:
bonds (distance) C4'-P energy: -36.308
bonds (distance) P-C4' energy: -37.296
flat angles C4'-P-C4' energy: -38.777
flat angles P-C4'-P energy: -25.011
tors. eta vs tors. theta energy: -49.143
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -665.848713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.848713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.134917 (E_RNA)
where:
Base-Base interactions energy: -475.430
where: short stacking energy: -200.069
Base-Backbone interact. energy: 1.283
local terms energy: -191.987859
where:
bonds (distance) C4'-P energy: -32.431
bonds (distance) P-C4' energy: -37.161
flat angles C4'-P-C4' energy: -43.001
flat angles P-C4'-P energy: -26.828
tors. eta vs tors. theta energy: -52.568
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -655.410382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.410382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.986316 (E_RNA)
where:
Base-Base interactions energy: -460.129
where: short stacking energy: -196.715
Base-Backbone interact. energy: -0.166
local terms energy: -195.691058
where:
bonds (distance) C4'-P energy: -34.578
bonds (distance) P-C4' energy: -42.134
flat angles C4'-P-C4' energy: -36.959
flat angles P-C4'-P energy: -28.393
tors. eta vs tors. theta energy: -53.627
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -643.846211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.846211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.478792 (E_RNA)
where:
Base-Base interactions energy: -461.615
where: short stacking energy: -184.560
Base-Backbone interact. energy: -0.308
local terms energy: -182.555610
where:
bonds (distance) C4'-P energy: -28.815
bonds (distance) P-C4' energy: -35.345
flat angles C4'-P-C4' energy: -39.804
flat angles P-C4'-P energy: -32.430
tors. eta vs tors. theta energy: -46.162
Dist. restrs. and SS energy: 0.633 (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: 6
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -629.208943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.208943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.777573 (E_RNA)
where:
Base-Base interactions energy: -453.974
where: short stacking energy: -178.563
Base-Backbone interact. energy: 1.592
local terms energy: -177.395319
where:
bonds (distance) C4'-P energy: -35.435
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -38.092
flat angles P-C4'-P energy: -27.777
tors. eta vs tors. theta energy: -48.938
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -614.208848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.208848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.137414 (E_RNA)
where:
Base-Base interactions energy: -447.883
where: short stacking energy: -181.984
Base-Backbone interact. energy: -0.062
local terms energy: -167.192160
where:
bonds (distance) C4'-P energy: -26.260
bonds (distance) P-C4' energy: -25.781
flat angles C4'-P-C4' energy: -39.315
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -53.904
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -605.654453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.654453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.091513 (E_RNA)
where:
Base-Base interactions energy: -428.979
where: short stacking energy: -175.507
Base-Backbone interact. energy: -1.123
local terms energy: -176.988703
where:
bonds (distance) C4'-P energy: -33.836
bonds (distance) P-C4' energy: -28.926
flat angles C4'-P-C4' energy: -42.516
flat angles P-C4'-P energy: -26.155
tors. eta vs tors. theta energy: -45.556
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -720.989316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.989316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.142128 (E_RNA)
where:
Base-Base interactions energy: -499.537
where: short stacking energy: -206.028
Base-Backbone interact. energy: -0.381
local terms energy: -221.223905
where:
bonds (distance) C4'-P energy: -44.489
bonds (distance) P-C4' energy: -39.528
flat angles C4'-P-C4' energy: -43.980
flat angles P-C4'-P energy: -32.576
tors. eta vs tors. theta energy: -60.651
Dist. restrs. and SS energy: 0.153 (S_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: 332
Temperature: 0.950000
Total energy: -708.696294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.696294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.200467 (E_RNA)
where:
Base-Base interactions energy: -503.331
where: short stacking energy: -207.921
Base-Backbone interact. energy: -0.537
local terms energy: -205.332916
where:
bonds (distance) C4'-P energy: -38.439
bonds (distance) P-C4' energy: -41.512
flat angles C4'-P-C4' energy: -42.066
flat angles P-C4'-P energy: -26.394
tors. eta vs tors. theta energy: -56.922
Dist. restrs. and SS energy: 0.504 (S_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: 332
Temperature: 1.000000
Total energy: -688.343583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.343583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.543964 (E_RNA)
where:
Base-Base interactions energy: -488.483
where: short stacking energy: -210.211
Base-Backbone interact. energy: -0.720
local terms energy: -199.340304
where:
bonds (distance) C4'-P energy: -38.879
bonds (distance) P-C4' energy: -38.767
flat angles C4'-P-C4' energy: -40.566
flat angles P-C4'-P energy: -26.809
tors. eta vs tors. theta energy: -54.319
Dist. restrs. and SS energy: 0.200 (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: 1
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -691.401288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.401288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.829687 (E_RNA)
where:
Base-Base interactions energy: -487.274
where: short stacking energy: -207.226
Base-Backbone interact. energy: -0.270
local terms energy: -204.286146
where:
bonds (distance) C4'-P energy: -40.427
bonds (distance) P-C4' energy: -36.652
flat angles C4'-P-C4' energy: -40.865
flat angles P-C4'-P energy: -31.605
tors. eta vs tors. theta energy: -54.736
Dist. restrs. and SS energy: 0.428 (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: 7
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -660.308307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.308307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.856985 (E_RNA)
where:
Base-Base interactions energy: -470.032
where: short stacking energy: -198.465
Base-Backbone interact. energy: -0.331
local terms energy: -190.494786
where:
bonds (distance) C4'-P energy: -33.139
bonds (distance) P-C4' energy: -29.117
flat angles C4'-P-C4' energy: -45.826
flat angles P-C4'-P energy: -28.487
tors. eta vs tors. theta energy: -53.926
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -638.786798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.786798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.315425 (E_RNA)
where:
Base-Base interactions energy: -465.551
where: short stacking energy: -189.557
Base-Backbone interact. energy: 2.200
local terms energy: -175.964344
where:
bonds (distance) C4'-P energy: -31.425
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -39.822
flat angles P-C4'-P energy: -26.729
tors. eta vs tors. theta energy: -47.980
Dist. restrs. and SS energy: 0.529 (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: 6
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -643.565692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.565692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.940385 (E_RNA)
where:
Base-Base interactions energy: -455.485
where: short stacking energy: -181.534
Base-Backbone interact. energy: -0.921
local terms energy: -187.534291
where:
bonds (distance) C4'-P energy: -34.632
bonds (distance) P-C4' energy: -40.257
flat angles C4'-P-C4' energy: -39.071
flat angles P-C4'-P energy: -27.388
tors. eta vs tors. theta energy: -46.186
Dist. restrs. and SS energy: 0.375 (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: 9
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -637.738027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.738027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.936850 (E_RNA)
where:
Base-Base interactions energy: -459.030
where: short stacking energy: -185.284
Base-Backbone interact. energy: -0.307
local terms energy: -178.599605
where:
bonds (distance) C4'-P energy: -34.629
bonds (distance) P-C4' energy: -29.901
flat angles C4'-P-C4' energy: -37.563
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -53.666
Dist. restrs. and SS energy: 0.199 (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: 8
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -604.873046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.873046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.236990 (E_RNA)
where:
Base-Base interactions energy: -428.962
where: short stacking energy: -169.693
Base-Backbone interact. energy: -0.438
local terms energy: -175.836176
where:
bonds (distance) C4'-P energy: -29.512
bonds (distance) P-C4' energy: -30.681
flat angles C4'-P-C4' energy: -42.481
flat angles P-C4'-P energy: -21.105
tors. eta vs tors. theta energy: -52.057
Dist. restrs. and SS energy: 0.364 (S_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: 332
Temperature: 1.350000
Total energy: -610.298821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.298821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.943833 (E_RNA)
where:
Base-Base interactions energy: -436.264
where: short stacking energy: -175.787
Base-Backbone interact. energy: 0.356
local terms energy: -175.035877
where:
bonds (distance) C4'-P energy: -35.355
bonds (distance) P-C4' energy: -34.521
flat angles C4'-P-C4' energy: -35.996
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -50.056
Dist. restrs. and SS energy: 0.645 (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: 4
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -723.264664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.264664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.504549 (E_RNA)
where:
Base-Base interactions energy: -515.335
where: short stacking energy: -226.879
Base-Backbone interact. energy: -0.470
local terms energy: -207.699349
where:
bonds (distance) C4'-P energy: -35.808
bonds (distance) P-C4' energy: -37.627
flat angles C4'-P-C4' energy: -46.164
flat angles P-C4'-P energy: -29.842
tors. eta vs tors. theta energy: -58.259
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -690.923382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.923382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.015920 (E_RNA)
where:
Base-Base interactions energy: -492.465
where: short stacking energy: -208.032
Base-Backbone interact. energy: -0.559
local terms energy: -197.991729
where:
bonds (distance) C4'-P energy: -31.339
bonds (distance) P-C4' energy: -42.227
flat angles C4'-P-C4' energy: -37.382
flat angles P-C4'-P energy: -29.926
tors. eta vs tors. theta energy: -57.118
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -712.977871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.977871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.203345 (E_RNA)
where:
Base-Base interactions energy: -503.123
where: short stacking energy: -204.227
Base-Backbone interact. energy: -0.028
local terms energy: -210.052799
where:
bonds (distance) C4'-P energy: -41.050
bonds (distance) P-C4' energy: -36.702
flat angles C4'-P-C4' energy: -42.928
flat angles P-C4'-P energy: -32.806
tors. eta vs tors. theta energy: -56.568
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -666.722792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.722792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.906495 (E_RNA)
where:
Base-Base interactions energy: -478.630
where: short stacking energy: -201.775
Base-Backbone interact. energy: -0.244
local terms energy: -188.032209
where:
bonds (distance) C4'-P energy: -37.710
bonds (distance) P-C4' energy: -21.764
flat angles C4'-P-C4' energy: -43.832
flat angles P-C4'-P energy: -30.173
tors. eta vs tors. theta energy: -54.553
Dist. restrs. and SS energy: 0.184 (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: 1
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -671.885766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.885766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.059441 (E_RNA)
where:
Base-Base interactions energy: -472.428
where: short stacking energy: -191.876
Base-Backbone interact. energy: 0.464
local terms energy: -200.095908
where:
bonds (distance) C4'-P energy: -37.269
bonds (distance) P-C4' energy: -35.491
flat angles C4'-P-C4' energy: -41.209
flat angles P-C4'-P energy: -27.066
tors. eta vs tors. theta energy: -59.062
Dist. restrs. and SS energy: 0.174 (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: 6
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -655.648174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.648174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.851073 (E_RNA)
where:
Base-Base interactions energy: -476.001
where: short stacking energy: -192.052
Base-Backbone interact. energy: -0.656
local terms energy: -179.194476
where:
bonds (distance) C4'-P energy: -35.345
bonds (distance) P-C4' energy: -35.783
flat angles C4'-P-C4' energy: -31.769
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -54.202
Dist. restrs. and SS energy: 0.203 (S_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: -646.283319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.283319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.716113 (E_RNA)
where:
Base-Base interactions energy: -469.597
where: short stacking energy: -189.802
Base-Backbone interact. energy: 4.159
local terms energy: -181.278486
where:
bonds (distance) C4'-P energy: -36.885
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -33.933
flat angles P-C4'-P energy: -26.192
tors. eta vs tors. theta energy: -52.157
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -616.690844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.690844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.365779 (E_RNA)
where:
Base-Base interactions energy: -435.761
where: short stacking energy: -185.113
Base-Backbone interact. energy: -0.943
local terms energy: -180.662042
where:
bonds (distance) C4'-P energy: -31.938
bonds (distance) P-C4' energy: -33.537
flat angles C4'-P-C4' energy: -39.223
flat angles P-C4'-P energy: -23.220
tors. eta vs tors. theta energy: -52.744
Dist. restrs. and SS energy: 0.675 (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: 9
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -611.571898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.571898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.837954 (E_RNA)
where:
Base-Base interactions energy: -451.891
where: short stacking energy: -188.088
Base-Backbone interact. energy: -0.858
local terms energy: -159.088621
where:
bonds (distance) C4'-P energy: -39.797
bonds (distance) P-C4' energy: -11.411
flat angles C4'-P-C4' energy: -39.310
flat angles P-C4'-P energy: -19.827
tors. eta vs tors. theta energy: -48.743
Dist. restrs. and SS energy: 0.266 (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: 10
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -610.578967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.578967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.436709 (E_RNA)
where:
Base-Base interactions energy: -443.124
where: short stacking energy: -182.086
Base-Backbone interact. energy: -0.763
local terms energy: -167.549755
where:
bonds (distance) C4'-P energy: -22.444
bonds (distance) P-C4' energy: -32.338
flat angles C4'-P-C4' energy: -36.992
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -52.270
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -717.911233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.911233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.177538 (E_RNA)
where:
Base-Base interactions energy: -501.923
where: short stacking energy: -209.660
Base-Backbone interact. energy: -0.004
local terms energy: -216.250999
where:
bonds (distance) C4'-P energy: -40.745
bonds (distance) P-C4' energy: -39.938
flat angles C4'-P-C4' energy: -41.952
flat angles P-C4'-P energy: -32.986
tors. eta vs tors. theta energy: -60.630
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -703.798132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.798132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.842846 (E_RNA)
where:
Base-Base interactions energy: -497.414
where: short stacking energy: -207.011
Base-Backbone interact. energy: -0.959
local terms energy: -205.469823
where:
bonds (distance) C4'-P energy: -35.308
bonds (distance) P-C4' energy: -39.177
flat angles C4'-P-C4' energy: -42.894
flat angles P-C4'-P energy: -26.350
tors. eta vs tors. theta energy: -61.740
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -711.293722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.293722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.386221 (E_RNA)
where:
Base-Base interactions energy: -494.011
where: short stacking energy: -200.094
Base-Backbone interact. energy: -1.326
local terms energy: -216.048784
where:
bonds (distance) C4'-P energy: -39.083
bonds (distance) P-C4' energy: -39.815
flat angles C4'-P-C4' energy: -42.285
flat angles P-C4'-P energy: -33.594
tors. eta vs tors. theta energy: -61.273
Dist. restrs. and SS energy: 0.092 (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: 7
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -669.307283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.307283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.574795 (E_RNA)
where:
Base-Base interactions energy: -474.660
where: short stacking energy: -202.734
Base-Backbone interact. energy: -0.151
local terms energy: -194.764134
where:
bonds (distance) C4'-P energy: -28.426
bonds (distance) P-C4' energy: -34.866
flat angles C4'-P-C4' energy: -43.182
flat angles P-C4'-P energy: -33.163
tors. eta vs tors. theta energy: -55.127
Dist. restrs. and SS energy: 0.268 (S_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: 334
Temperature: 1.100000
Total energy: -674.911858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.911858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.208348 (E_RNA)
where:
Base-Base interactions energy: -478.070
where: short stacking energy: -209.912
Base-Backbone interact. energy: -0.490
local terms energy: -197.648601
where:
bonds (distance) C4'-P energy: -31.828
bonds (distance) P-C4' energy: -30.019
flat angles C4'-P-C4' energy: -45.392
flat angles P-C4'-P energy: -30.792
tors. eta vs tors. theta energy: -59.617
Dist. restrs. and SS energy: 1.296 (S_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: -652.326028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.326028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.954352 (E_RNA)
where:
Base-Base interactions energy: -471.721
where: short stacking energy: -192.232
Base-Backbone interact. energy: -1.216
local terms energy: -180.017887
where:
bonds (distance) C4'-P energy: -34.994
bonds (distance) P-C4' energy: -31.492
flat angles C4'-P-C4' energy: -34.711
flat angles P-C4'-P energy: -30.014
tors. eta vs tors. theta energy: -48.807
Dist. restrs. and SS energy: 0.628 (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: 2
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -640.202013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.202013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.855838 (E_RNA)
where:
Base-Base interactions energy: -453.015
where: short stacking energy: -188.464
Base-Backbone interact. energy: -0.574
local terms energy: -187.266846
where:
bonds (distance) C4'-P energy: -30.526
bonds (distance) P-C4' energy: -31.087
flat angles C4'-P-C4' energy: -40.688
flat angles P-C4'-P energy: -28.558
tors. eta vs tors. theta energy: -56.408
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -629.105302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.105302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.444176 (E_RNA)
where:
Base-Base interactions energy: -438.437
where: short stacking energy: -183.344
Base-Backbone interact. energy: -0.319
local terms energy: -190.688414
where:
bonds (distance) C4'-P energy: -36.343
bonds (distance) P-C4' energy: -32.654
flat angles C4'-P-C4' energy: -41.051
flat angles P-C4'-P energy: -27.476
tors. eta vs tors. theta energy: -53.165
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -620.639392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.639392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.014979 (E_RNA)
where:
Base-Base interactions energy: -469.879
where: short stacking energy: -196.236
Base-Backbone interact. energy: -1.090
local terms energy: -150.045871
where:
bonds (distance) C4'-P energy: -24.823
bonds (distance) P-C4' energy: -35.613
flat angles C4'-P-C4' energy: -19.248
flat angles P-C4'-P energy: -18.883
tors. eta vs tors. theta energy: -51.478
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -605.238722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.238722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.068527 (E_RNA)
where:
Base-Base interactions energy: -435.573
where: short stacking energy: -183.684
Base-Backbone interact. energy: -0.182
local terms energy: -170.313582
where:
bonds (distance) C4'-P energy: -28.185
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -39.370
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -50.683
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -708.865594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.865594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.102608 (E_RNA)
where:
Base-Base interactions energy: -493.074
where: short stacking energy: -203.643
Base-Backbone interact. energy: -1.133
local terms energy: -214.896269
where:
bonds (distance) C4'-P energy: -37.683
bonds (distance) P-C4' energy: -41.472
flat angles C4'-P-C4' energy: -42.675
flat angles P-C4'-P energy: -33.938
tors. eta vs tors. theta energy: -59.127
Dist. restrs. and SS energy: 0.237 (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: 4
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -729.272917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.272917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.475196 (E_RNA)
where:
Base-Base interactions energy: -526.597
where: short stacking energy: -213.436
Base-Backbone interact. energy: -0.709
local terms energy: -202.168538
where:
bonds (distance) C4'-P energy: -41.158
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -42.161
flat angles P-C4'-P energy: -31.847
tors. eta vs tors. theta energy: -59.001
Dist. restrs. and SS energy: 0.202 (S_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: 335
Temperature: 1.000000
Total energy: -697.216971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.216971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.613363 (E_RNA)
where:
Base-Base interactions energy: -501.696
where: short stacking energy: -217.989
Base-Backbone interact. energy: 1.037
local terms energy: -196.953437
where:
bonds (distance) C4'-P energy: -34.608
bonds (distance) P-C4' energy: -35.178
flat angles C4'-P-C4' energy: -38.803
flat angles P-C4'-P energy: -27.220
tors. eta vs tors. theta energy: -61.144
Dist. restrs. and SS energy: 0.396 (S_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: -663.333467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.333467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.588876 (E_RNA)
where:
Base-Base interactions energy: -474.094
where: short stacking energy: -193.070
Base-Backbone interact. energy: -0.396
local terms energy: -189.098540
where:
bonds (distance) C4'-P energy: -32.041
bonds (distance) P-C4' energy: -40.616
flat angles C4'-P-C4' energy: -40.907
flat angles P-C4'-P energy: -27.997
tors. eta vs tors. theta energy: -47.538
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -668.018967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.018967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.215883 (E_RNA)
where:
Base-Base interactions energy: -482.633
where: short stacking energy: -199.895
Base-Backbone interact. energy: -0.622
local terms energy: -184.960850
where:
bonds (distance) C4'-P energy: -25.158
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -43.466
flat angles P-C4'-P energy: -26.465
tors. eta vs tors. theta energy: -57.917
Dist. restrs. and SS energy: 0.197 (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: 1
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -633.269955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.269955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.565853 (E_RNA)
where:
Base-Base interactions energy: -453.286
where: short stacking energy: -185.739
Base-Backbone interact. energy: -0.243
local terms energy: -180.036165
where:
bonds (distance) C4'-P energy: -29.067
bonds (distance) P-C4' energy: -36.613
flat angles C4'-P-C4' energy: -43.415
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: -45.698
Dist. restrs. and SS energy: 0.296 (S_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: 335
Temperature: 1.200000
Total energy: -640.378630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.378630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.589204 (E_RNA)
where:
Base-Base interactions energy: -454.584
where: short stacking energy: -185.382
Base-Backbone interact. energy: -0.014
local terms energy: -185.991522
where:
bonds (distance) C4'-P energy: -34.520
bonds (distance) P-C4' energy: -38.265
flat angles C4'-P-C4' energy: -36.959
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -51.329
Dist. restrs. and SS energy: 0.211 (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: 10
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -639.151848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.151848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.768670 (E_RNA)
where:
Base-Base interactions energy: -454.543
where: short stacking energy: -196.637
Base-Backbone interact. energy: -0.316
local terms energy: -184.910495
where:
bonds (distance) C4'-P energy: -40.040
bonds (distance) P-C4' energy: -23.934
flat angles C4'-P-C4' energy: -39.127
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -58.039
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -620.020359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.020359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.509319 (E_RNA)
where:
Base-Base interactions energy: -448.430
where: short stacking energy: -182.462
Base-Backbone interact. energy: -2.240
local terms energy: -169.838952
where:
bonds (distance) C4'-P energy: -34.584
bonds (distance) P-C4' energy: -26.083
flat angles C4'-P-C4' energy: -38.574
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -47.450
Dist. restrs. and SS energy: 0.489 (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: 9
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -616.203289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.203289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.661548 (E_RNA)
where:
Base-Base interactions energy: -455.636
where: short stacking energy: -190.146
Base-Backbone interact. energy: -0.687
local terms energy: -161.338929
where:
bonds (distance) C4'-P energy: -18.572
bonds (distance) P-C4' energy: -33.414
flat angles C4'-P-C4' energy: -32.449
flat angles P-C4'-P energy: -26.789
tors. eta vs tors. theta energy: -50.115
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: 1, replica: 4
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -720.767528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.767528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.897450 (E_RNA)
where:
Base-Base interactions energy: -503.260
where: short stacking energy: -211.960
Base-Backbone interact. energy: -0.834
local terms energy: -216.803652
where:
bonds (distance) C4'-P energy: -38.994
bonds (distance) P-C4' energy: -40.762
flat angles C4'-P-C4' energy: -44.182
flat angles P-C4'-P energy: -32.686
tors. eta vs tors. theta energy: -60.179
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -700.634861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.634861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.864069 (E_RNA)
where:
Base-Base interactions energy: -498.553
where: short stacking energy: -205.729
Base-Backbone interact. energy: -0.123
local terms energy: -202.187749
where:
bonds (distance) C4'-P energy: -38.162
bonds (distance) P-C4' energy: -39.054
flat angles C4'-P-C4' energy: -39.900
flat angles P-C4'-P energy: -25.898
tors. eta vs tors. theta energy: -59.174
Dist. restrs. and SS energy: 0.229 (S_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: -685.739565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.739565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.975120 (E_RNA)
where:
Base-Base interactions energy: -485.657
where: short stacking energy: -207.736
Base-Backbone interact. energy: -0.168
local terms energy: -200.150539
where:
bonds (distance) C4'-P energy: -34.543
bonds (distance) P-C4' energy: -37.605
flat angles C4'-P-C4' energy: -45.280
flat angles P-C4'-P energy: -28.275
tors. eta vs tors. theta energy: -54.448
Dist. restrs. and SS energy: 0.236 (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: 3
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -674.360330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.360330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.592530 (E_RNA)
where:
Base-Base interactions energy: -485.321
where: short stacking energy: -203.396
Base-Backbone interact. energy: -0.553
local terms energy: -188.718886
where:
bonds (distance) C4'-P energy: -25.434
bonds (distance) P-C4' energy: -38.104
flat angles C4'-P-C4' energy: -40.687
flat angles P-C4'-P energy: -28.292
tors. eta vs tors. theta energy: -56.203
Dist. restrs. and SS energy: 0.232 (S_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: -670.406799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.406799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.799188 (E_RNA)
where:
Base-Base interactions energy: -474.291
where: short stacking energy: -205.291
Base-Backbone interact. energy: -0.512
local terms energy: -195.995947
where:
bonds (distance) C4'-P energy: -34.092
bonds (distance) P-C4' energy: -31.428
flat angles C4'-P-C4' energy: -39.467
flat angles P-C4'-P energy: -31.359
tors. eta vs tors. theta energy: -59.650
Dist. restrs. and SS energy: 0.392 (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: 336
Temperature: 1.150000
Total energy: -649.890109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.890109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.601369 (E_RNA)
where:
Base-Base interactions energy: -468.519
where: short stacking energy: -193.020
Base-Backbone interact. energy: -0.358
local terms energy: -181.724756
where:
bonds (distance) C4'-P energy: -35.667
bonds (distance) P-C4' energy: -34.703
flat angles C4'-P-C4' energy: -38.052
flat angles P-C4'-P energy: -29.793
tors. eta vs tors. theta energy: -43.509
Dist. restrs. and SS energy: 0.711 (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: 10
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -642.553141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.553141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.800305 (E_RNA)
where:
Base-Base interactions energy: -456.918
where: short stacking energy: -192.518
Base-Backbone interact. energy: -0.703
local terms energy: -185.179094
where:
bonds (distance) C4'-P energy: -31.721
bonds (distance) P-C4' energy: -37.150
flat angles C4'-P-C4' energy: -36.777
flat angles P-C4'-P energy: -24.719
tors. eta vs tors. theta energy: -54.812
Dist. restrs. and SS energy: 0.247 (S_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: 336
Temperature: 1.250000
Total energy: -620.053044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.053044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.154832 (E_RNA)
where:
Base-Base interactions energy: -448.044
where: short stacking energy: -182.984
Base-Backbone interact. energy: -0.116
local terms energy: -172.994489
where:
bonds (distance) C4'-P energy: -32.946
bonds (distance) P-C4' energy: -30.336
flat angles C4'-P-C4' energy: -35.904
flat angles P-C4'-P energy: -27.107
tors. eta vs tors. theta energy: -46.701
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: 9, replica: 8
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -627.537728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.537728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.456110 (E_RNA)
where:
Base-Base interactions energy: -449.600
where: short stacking energy: -187.302
Base-Backbone interact. energy: -0.096
local terms energy: -178.760277
where:
bonds (distance) C4'-P energy: -37.613
bonds (distance) P-C4' energy: -28.984
flat angles C4'-P-C4' energy: -39.633
flat angles P-C4'-P energy: -20.789
tors. eta vs tors. theta energy: -51.741
Dist. restrs. and SS energy: 0.918 (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: 336
Temperature: 1.350000
Total energy: -606.093547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.093547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.944428 (E_RNA)
where:
Base-Base interactions energy: -437.376
where: short stacking energy: -182.889
Base-Backbone interact. energy: -1.283
local terms energy: -168.285661
where:
bonds (distance) C4'-P energy: -30.212
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -37.596
flat angles P-C4'-P energy: -28.277
tors. eta vs tors. theta energy: -42.847
Dist. restrs. and SS energy: 0.851 (S_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: 337
Temperature: 0.900000
Total energy: -713.496046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.496046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.722919 (E_RNA)
where:
Base-Base interactions energy: -502.437
where: short stacking energy: -214.068
Base-Backbone interact. energy: -1.085
local terms energy: -210.201030
where:
bonds (distance) C4'-P energy: -39.932
bonds (distance) P-C4' energy: -38.498
flat angles C4'-P-C4' energy: -43.861
flat angles P-C4'-P energy: -28.866
tors. eta vs tors. theta energy: -59.044
Dist. restrs. and SS energy: 0.227 (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: 5
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -705.824742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.824742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.366606 (E_RNA)
where:
Base-Base interactions energy: -500.011
where: short stacking energy: -216.922
Base-Backbone interact. energy: -0.382
local terms energy: -205.973283
where:
bonds (distance) C4'-P energy: -36.572
bonds (distance) P-C4' energy: -37.399
flat angles C4'-P-C4' energy: -44.675
flat angles P-C4'-P energy: -27.276
tors. eta vs tors. theta energy: -60.050
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -684.618781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.618781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.009870 (E_RNA)
where:
Base-Base interactions energy: -481.395
where: short stacking energy: -205.595
Base-Backbone interact. energy: -0.137
local terms energy: -203.477715
where:
bonds (distance) C4'-P energy: -37.957
bonds (distance) P-C4' energy: -34.212
flat angles C4'-P-C4' energy: -42.698
flat angles P-C4'-P energy: -32.312
tors. eta vs tors. theta energy: -56.298
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -667.331308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.331308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.419607 (E_RNA)
where:
Base-Base interactions energy: -478.108
where: short stacking energy: -199.352
Base-Backbone interact. energy: -0.056
local terms energy: -189.255359
where:
bonds (distance) C4'-P energy: -30.449
bonds (distance) P-C4' energy: -35.857
flat angles C4'-P-C4' energy: -40.675
flat angles P-C4'-P energy: -30.873
tors. eta vs tors. theta energy: -51.402
Dist. restrs. and SS energy: 0.088 (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: 6
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -658.398719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.398719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.905543 (E_RNA)
where:
Base-Base interactions energy: -457.815
where: short stacking energy: -195.443
Base-Backbone interact. energy: 0.986
local terms energy: -202.075805
where:
bonds (distance) C4'-P energy: -36.818
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -40.463
flat angles P-C4'-P energy: -32.956
tors. eta vs tors. theta energy: -58.908
Dist. restrs. and SS energy: 0.507 (S_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: 337
Temperature: 1.150000
Total energy: -645.509297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.509297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.638545 (E_RNA)
where:
Base-Base interactions energy: -475.204
where: short stacking energy: -199.296
Base-Backbone interact. energy: -0.168
local terms energy: -170.266207
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -31.520
flat angles C4'-P-C4' energy: -32.611
flat angles P-C4'-P energy: -27.418
tors. eta vs tors. theta energy: -49.304
Dist. restrs. and SS energy: 0.129 (S_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: -658.195597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.195597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.216511 (E_RNA)
where:
Base-Base interactions energy: -464.445
where: short stacking energy: -185.393
Base-Backbone interact. energy: -0.430
local terms energy: -193.342002
where:
bonds (distance) C4'-P energy: -33.363
bonds (distance) P-C4' energy: -34.222
flat angles C4'-P-C4' energy: -42.593
flat angles P-C4'-P energy: -29.988
tors. eta vs tors. theta energy: -53.176
Dist. restrs. and SS energy: 0.021 (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: 8
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -630.095523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.095523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.817032 (E_RNA)
where:
Base-Base interactions energy: -454.298
where: short stacking energy: -185.725
Base-Backbone interact. energy: -0.102
local terms energy: -176.417418
where:
bonds (distance) C4'-P energy: -36.995
bonds (distance) P-C4' energy: -22.076
flat angles C4'-P-C4' energy: -36.391
flat angles P-C4'-P energy: -29.154
tors. eta vs tors. theta energy: -51.802
Dist. restrs. and SS energy: 0.722 (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: 2
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -637.155328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.155328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.551361 (E_RNA)
where:
Base-Base interactions energy: -460.624
where: short stacking energy: -193.502
Base-Backbone interact. energy: -0.865
local terms energy: -176.062893
where:
bonds (distance) C4'-P energy: -27.172
bonds (distance) P-C4' energy: -26.454
flat angles C4'-P-C4' energy: -42.372
flat angles P-C4'-P energy: -26.892
tors. eta vs tors. theta energy: -53.173
Dist. restrs. and SS energy: 0.396 (S_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: 337
Temperature: 1.350000
Total energy: -585.895408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.895408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.409068 (E_RNA)
where:
Base-Base interactions energy: -442.398
where: short stacking energy: -180.985
Base-Backbone interact. energy: 3.847
local terms energy: -147.858479
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -22.730
flat angles C4'-P-C4' energy: -38.997
flat angles P-C4'-P energy: -12.110
tors. eta vs tors. theta energy: -46.205
Dist. restrs. and SS energy: 0.514 (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: 4
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -715.875502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.875502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.036257 (E_RNA)
where:
Base-Base interactions energy: -509.406
where: short stacking energy: -217.714
Base-Backbone interact. energy: 0.380
local terms energy: -207.010074
where:
bonds (distance) C4'-P energy: -32.411
bonds (distance) P-C4' energy: -41.732
flat angles C4'-P-C4' energy: -41.179
flat angles P-C4'-P energy: -29.018
tors. eta vs tors. theta energy: -62.670
Dist. restrs. and SS energy: 0.161 (S_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: 338
Temperature: 0.950000
Total energy: -714.777312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.777312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.085000 (E_RNA)
where:
Base-Base interactions energy: -504.960
where: short stacking energy: -206.243
Base-Backbone interact. energy: -0.156
local terms energy: -209.969003
where:
bonds (distance) C4'-P energy: -35.542
bonds (distance) P-C4' energy: -36.690
flat angles C4'-P-C4' energy: -43.047
flat angles P-C4'-P energy: -35.874
tors. eta vs tors. theta energy: -58.816
Dist. restrs. and SS energy: 0.308 (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: 3
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -688.179633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.179633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.511259 (E_RNA)
where:
Base-Base interactions energy: -482.430
where: short stacking energy: -200.406
Base-Backbone interact. energy: -0.185
local terms energy: -205.896542
where:
bonds (distance) C4'-P energy: -34.932
bonds (distance) P-C4' energy: -41.743
flat angles C4'-P-C4' energy: -42.595
flat angles P-C4'-P energy: -27.577
tors. eta vs tors. theta energy: -59.050
Dist. restrs. and SS energy: 0.332 (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: 7
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -666.638818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.638818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.438287 (E_RNA)
where:
Base-Base interactions energy: -470.930
where: short stacking energy: -201.973
Base-Backbone interact. energy: -0.115
local terms energy: -196.393203
where:
bonds (distance) C4'-P energy: -34.856
bonds (distance) P-C4' energy: -39.745
flat angles C4'-P-C4' energy: -39.187
flat angles P-C4'-P energy: -24.419
tors. eta vs tors. theta energy: -58.186
Dist. restrs. and SS energy: 0.799 (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: 10
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -667.039294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.039294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.248614 (E_RNA)
where:
Base-Base interactions energy: -468.741
where: short stacking energy: -193.125
Base-Backbone interact. energy: 0.013
local terms energy: -198.520481
where:
bonds (distance) C4'-P energy: -40.869
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -43.837
flat angles P-C4'-P energy: -32.621
tors. eta vs tors. theta energy: -54.039
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -644.475238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.475238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.395855 (E_RNA)
where:
Base-Base interactions energy: -453.045
where: short stacking energy: -181.585
Base-Backbone interact. energy: -0.635
local terms energy: -191.715733
where:
bonds (distance) C4'-P energy: -40.526
bonds (distance) P-C4' energy: -37.701
flat angles C4'-P-C4' energy: -39.478
flat angles P-C4'-P energy: -25.978
tors. eta vs tors. theta energy: -48.031
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -653.389005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.389005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.954287 (E_RNA)
where:
Base-Base interactions energy: -466.868
where: short stacking energy: -195.828
Base-Backbone interact. energy: -0.505
local terms energy: -186.581207
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -34.010
flat angles C4'-P-C4' energy: -44.812
flat angles P-C4'-P energy: -25.489
tors. eta vs tors. theta energy: -53.158
Dist. restrs. and SS energy: 0.565 (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: 338
Temperature: 1.250000
Total energy: -626.019776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.019776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.565401 (E_RNA)
where:
Base-Base interactions energy: -448.890
where: short stacking energy: -183.399
Base-Backbone interact. energy: -0.434
local terms energy: -177.241274
where:
bonds (distance) C4'-P energy: -30.144
bonds (distance) P-C4' energy: -32.472
flat angles C4'-P-C4' energy: -38.893
flat angles P-C4'-P energy: -27.663
tors. eta vs tors. theta energy: -48.070
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -619.661056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.661056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.588095 (E_RNA)
where:
Base-Base interactions energy: -458.648
where: short stacking energy: -187.324
Base-Backbone interact. energy: -0.080
local terms energy: -161.860293
where:
bonds (distance) C4'-P energy: -23.857
bonds (distance) P-C4' energy: -23.701
flat angles C4'-P-C4' energy: -35.760
flat angles P-C4'-P energy: -27.809
tors. eta vs tors. theta energy: -50.733
Dist. restrs. and SS energy: 0.927 (S_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: 338
Temperature: 1.350000
Total energy: -613.195146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.195146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.825246 (E_RNA)
where:
Base-Base interactions energy: -447.246
where: short stacking energy: -185.977
Base-Backbone interact. energy: -0.013
local terms energy: -166.566081
where:
bonds (distance) C4'-P energy: -26.608
bonds (distance) P-C4' energy: -31.293
flat angles C4'-P-C4' energy: -40.137
flat angles P-C4'-P energy: -26.039
tors. eta vs tors. theta energy: -42.489
Dist. restrs. and SS energy: 0.630 (S_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: 339
Temperature: 0.900000
Total energy: -721.161130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.161130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.272165 (E_RNA)
where:
Base-Base interactions energy: -503.744
where: short stacking energy: -219.660
Base-Backbone interact. energy: -0.563
local terms energy: -216.965004
where:
bonds (distance) C4'-P energy: -39.252
bonds (distance) P-C4' energy: -37.630
flat angles C4'-P-C4' energy: -43.894
flat angles P-C4'-P energy: -34.291
tors. eta vs tors. theta energy: -61.898
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -700.757584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.757584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.684837 (E_RNA)
where:
Base-Base interactions energy: -498.096
where: short stacking energy: -207.140
Base-Backbone interact. energy: -1.008
local terms energy: -202.580907
where:
bonds (distance) C4'-P energy: -37.816
bonds (distance) P-C4' energy: -35.574
flat angles C4'-P-C4' energy: -41.965
flat angles P-C4'-P energy: -27.307
tors. eta vs tors. theta energy: -59.918
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -683.342722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.342722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.453333 (E_RNA)
where:
Base-Base interactions energy: -477.848
where: short stacking energy: -195.914
Base-Backbone interact. energy: -0.324
local terms energy: -205.280685
where:
bonds (distance) C4'-P energy: -39.791
bonds (distance) P-C4' energy: -38.050
flat angles C4'-P-C4' energy: -47.975
flat angles P-C4'-P energy: -27.697
tors. eta vs tors. theta energy: -51.768
Dist. restrs. and SS energy: 0.111 (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: 7
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -652.216575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.216575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.866055 (E_RNA)
where:
Base-Base interactions energy: -472.195
where: short stacking energy: -202.836
Base-Backbone interact. energy: 3.326
local terms energy: -183.996731
where:
bonds (distance) C4'-P energy: -39.413
bonds (distance) P-C4' energy: -29.003
flat angles C4'-P-C4' energy: -41.115
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -49.959
Dist. restrs. and SS energy: 0.649 (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: 10
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -680.036278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.036278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.262978 (E_RNA)
where:
Base-Base interactions energy: -485.586
where: short stacking energy: -204.238
Base-Backbone interact. energy: -1.313
local terms energy: -193.363527
where:
bonds (distance) C4'-P energy: -35.016
bonds (distance) P-C4' energy: -43.201
flat angles C4'-P-C4' energy: -36.564
flat angles P-C4'-P energy: -25.188
tors. eta vs tors. theta energy: -53.395
Dist. restrs. and SS energy: 0.227 (S_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: 339
Temperature: 1.150000
Total energy: -646.954586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.954586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.460944 (E_RNA)
where:
Base-Base interactions energy: -467.000
where: short stacking energy: -181.229
Base-Backbone interact. energy: -0.081
local terms energy: -180.379375
where:
bonds (distance) C4'-P energy: -35.108
bonds (distance) P-C4' energy: -40.299
flat angles C4'-P-C4' energy: -39.843
flat angles P-C4'-P energy: -17.315
tors. eta vs tors. theta energy: -47.814
Dist. restrs. and SS energy: 0.506 (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: 6
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -639.131136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.131136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.381982 (E_RNA)
where:
Base-Base interactions energy: -451.541
where: short stacking energy: -181.978
Base-Backbone interact. energy: -0.488
local terms energy: -187.353029
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -37.763
flat angles C4'-P-C4' energy: -40.477
flat angles P-C4'-P energy: -29.009
tors. eta vs tors. theta energy: -56.575
Dist. restrs. and SS energy: 0.251 (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: 339
Temperature: 1.250000
Total energy: -638.432896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.432896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.145594 (E_RNA)
where:
Base-Base interactions energy: -453.444
where: short stacking energy: -192.810
Base-Backbone interact. energy: -1.018
local terms energy: -184.683067
where:
bonds (distance) C4'-P energy: -31.383
bonds (distance) P-C4' energy: -35.082
flat angles C4'-P-C4' energy: -39.006
flat angles P-C4'-P energy: -26.862
tors. eta vs tors. theta energy: -52.350
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -619.677548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.677548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.984878 (E_RNA)
where:
Base-Base interactions energy: -436.054
where: short stacking energy: -173.016
Base-Backbone interact. energy: -1.350
local terms energy: -182.581582
where:
bonds (distance) C4'-P energy: -29.970
bonds (distance) P-C4' energy: -29.301
flat angles C4'-P-C4' energy: -39.964
flat angles P-C4'-P energy: -33.141
tors. eta vs tors. theta energy: -50.206
Dist. restrs. and SS energy: 0.307 (S_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: 339
Temperature: 1.350000
Total energy: -612.565411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.565411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.102044 (E_RNA)
where:
Base-Base interactions energy: -450.859
where: short stacking energy: -184.845
Base-Backbone interact. energy: 1.415
local terms energy: -163.658025
where:
bonds (distance) C4'-P energy: -16.181
bonds (distance) P-C4' energy: -29.834
flat angles C4'-P-C4' energy: -41.090
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -52.196
Dist. restrs. and SS energy: 0.537 (S_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: 340
Temperature: 0.900000
Total energy: -720.202392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.202392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.467405 (E_RNA)
where:
Base-Base interactions energy: -518.380
where: short stacking energy: -229.015
Base-Backbone interact. energy: -0.532
local terms energy: -201.555495
where:
bonds (distance) C4'-P energy: -32.636
bonds (distance) P-C4' energy: -35.698
flat angles C4'-P-C4' energy: -40.673
flat angles P-C4'-P energy: -31.001
tors. eta vs tors. theta energy: -61.548
Dist. restrs. and SS energy: 0.265 (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: 5
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -708.603332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.603332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.951427 (E_RNA)
where:
Base-Base interactions energy: -507.674
where: short stacking energy: -217.897
Base-Backbone interact. energy: -1.198
local terms energy: -200.080260
where:
bonds (distance) C4'-P energy: -37.493
bonds (distance) P-C4' energy: -37.005
flat angles C4'-P-C4' energy: -36.773
flat angles P-C4'-P energy: -27.556
tors. eta vs tors. theta energy: -61.253
Dist. restrs. and SS energy: 0.348 (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: 3
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -692.279199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.279199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.615320 (E_RNA)
where:
Base-Base interactions energy: -501.282
where: short stacking energy: -205.202
Base-Backbone interact. energy: -0.878
local terms energy: -190.454496
where:
bonds (distance) C4'-P energy: -33.296
bonds (distance) P-C4' energy: -32.086
flat angles C4'-P-C4' energy: -41.923
flat angles P-C4'-P energy: -30.732
tors. eta vs tors. theta energy: -52.416
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -673.707804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.707804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.130482 (E_RNA)
where:
Base-Base interactions energy: -481.956
where: short stacking energy: -196.050
Base-Backbone interact. energy: -0.819
local terms energy: -191.355261
where:
bonds (distance) C4'-P energy: -35.009
bonds (distance) P-C4' energy: -33.371
flat angles C4'-P-C4' energy: -40.181
flat angles P-C4'-P energy: -30.448
tors. eta vs tors. theta energy: -52.346
Dist. restrs. and SS energy: 0.423 (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: 10
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -656.989562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.989562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.033745 (E_RNA)
where:
Base-Base interactions energy: -468.796
where: short stacking energy: -177.606
Base-Backbone interact. energy: 0.338
local terms energy: -188.576278
where:
bonds (distance) C4'-P energy: -34.961
bonds (distance) P-C4' energy: -40.751
flat angles C4'-P-C4' energy: -40.782
flat angles P-C4'-P energy: -25.172
tors. eta vs tors. theta energy: -46.911
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -658.474655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.474655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.046658 (E_RNA)
where:
Base-Base interactions energy: -468.247
where: short stacking energy: -198.336
Base-Backbone interact. energy: -0.129
local terms energy: -190.670692
where:
bonds (distance) C4'-P energy: -35.332
bonds (distance) P-C4' energy: -32.398
flat angles C4'-P-C4' energy: -45.014
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -54.839
Dist. restrs. and SS energy: 0.572 (S_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: 340
Temperature: 1.200000
Total energy: -650.184634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.184634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.480962 (E_RNA)
where:
Base-Base interactions energy: -471.109
where: short stacking energy: -184.776
Base-Backbone interact. energy: 0.404
local terms energy: -179.776006
where:
bonds (distance) C4'-P energy: -25.238
bonds (distance) P-C4' energy: -39.014
flat angles C4'-P-C4' energy: -36.050
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -53.748
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -633.848138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.848138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.263638 (E_RNA)
where:
Base-Base interactions energy: -442.864
where: short stacking energy: -184.717
Base-Backbone interact. energy: -1.148
local terms energy: -190.252023
where:
bonds (distance) C4'-P energy: -40.112
bonds (distance) P-C4' energy: -32.250
flat angles C4'-P-C4' energy: -38.939
flat angles P-C4'-P energy: -26.789
tors. eta vs tors. theta energy: -52.162
Dist. restrs. and SS energy: 0.415 (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: 1
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -620.624347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.624347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.367529 (E_RNA)
where:
Base-Base interactions energy: -459.173
where: short stacking energy: -182.337
Base-Backbone interact. energy: -0.050
local terms energy: -162.143792
where:
bonds (distance) C4'-P energy: -33.272
bonds (distance) P-C4' energy: -27.959
flat angles C4'-P-C4' energy: -35.708
flat angles P-C4'-P energy: -16.437
tors. eta vs tors. theta energy: -48.768
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -607.102567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.102567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.645167 (E_RNA)
where:
Base-Base interactions energy: -425.925
where: short stacking energy: -169.805
Base-Backbone interact. energy: -0.550
local terms energy: -181.169904
where:
bonds (distance) C4'-P energy: -36.181
bonds (distance) P-C4' energy: -32.914
flat angles C4'-P-C4' energy: -35.006
flat angles P-C4'-P energy: -29.150
tors. eta vs tors. theta energy: -47.919
Dist. restrs. and SS energy: 0.543 (S_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: 341
Temperature: 0.900000
Total energy: -720.504759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.504759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.032543 (E_RNA)
where:
Base-Base interactions energy: -502.650
where: short stacking energy: -199.923
Base-Backbone interact. energy: -0.864
local terms energy: -217.518492
where:
bonds (distance) C4'-P energy: -36.403
bonds (distance) P-C4' energy: -42.007
flat angles C4'-P-C4' energy: -47.585
flat angles P-C4'-P energy: -31.013
tors. eta vs tors. theta energy: -60.509
Dist. restrs. and SS energy: 0.528 (S_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: 341
Temperature: 0.950000
Total energy: -715.033810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.033810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.532107 (E_RNA)
where:
Base-Base interactions energy: -495.548
where: short stacking energy: -218.741
Base-Backbone interact. energy: -0.656
local terms energy: -219.328125
where:
bonds (distance) C4'-P energy: -42.704
bonds (distance) P-C4' energy: -39.450
flat angles C4'-P-C4' energy: -42.216
flat angles P-C4'-P energy: -32.281
tors. eta vs tors. theta energy: -62.678
Dist. restrs. and SS energy: 0.498 (S_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: 341
Temperature: 1.000000
Total energy: -705.839618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.839618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.941494 (E_RNA)
where:
Base-Base interactions energy: -500.118
where: short stacking energy: -200.409
Base-Backbone interact. energy: 2.218
local terms energy: -208.041280
where:
bonds (distance) C4'-P energy: -38.023
bonds (distance) P-C4' energy: -40.703
flat angles C4'-P-C4' energy: -43.162
flat angles P-C4'-P energy: -30.725
tors. eta vs tors. theta energy: -55.428
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -693.247560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.247560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.652380 (E_RNA)
where:
Base-Base interactions energy: -495.530
where: short stacking energy: -208.685
Base-Backbone interact. energy: 0.263
local terms energy: -198.385511
where:
bonds (distance) C4'-P energy: -34.740
bonds (distance) P-C4' energy: -38.517
flat angles C4'-P-C4' energy: -38.743
flat angles P-C4'-P energy: -30.921
tors. eta vs tors. theta energy: -55.464
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -660.037865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.037865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.308509 (E_RNA)
where:
Base-Base interactions energy: -465.794
where: short stacking energy: -190.680
Base-Backbone interact. energy: -2.092
local terms energy: -192.422454
where:
bonds (distance) C4'-P energy: -39.397
bonds (distance) P-C4' energy: -38.135
flat angles C4'-P-C4' energy: -37.697
flat angles P-C4'-P energy: -30.264
tors. eta vs tors. theta energy: -46.930
Dist. restrs. and SS energy: 0.271 (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: 6
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -653.276611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.276611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.378576 (E_RNA)
where:
Base-Base interactions energy: -471.926
where: short stacking energy: -199.067
Base-Backbone interact. energy: 0.210
local terms energy: -181.662164
where:
bonds (distance) C4'-P energy: -27.012
bonds (distance) P-C4' energy: -35.911
flat angles C4'-P-C4' energy: -36.569
flat angles P-C4'-P energy: -27.297
tors. eta vs tors. theta energy: -54.873
Dist. restrs. and SS energy: 0.102 (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: 8
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -641.480821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.480821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.984822 (E_RNA)
where:
Base-Base interactions energy: -460.538
where: short stacking energy: -189.449
Base-Backbone interact. energy: -0.585
local terms energy: -180.861188
where:
bonds (distance) C4'-P energy: -34.595
bonds (distance) P-C4' energy: -33.398
flat angles C4'-P-C4' energy: -40.940
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: -51.281
Dist. restrs. and SS energy: 0.504 (S_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: 341
Temperature: 1.250000
Total energy: -636.922089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.922089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.346979 (E_RNA)
where:
Base-Base interactions energy: -459.373
where: short stacking energy: -182.338
Base-Backbone interact. energy: -0.482
local terms energy: -177.492493
where:
bonds (distance) C4'-P energy: -31.548
bonds (distance) P-C4' energy: -30.628
flat angles C4'-P-C4' energy: -34.716
flat angles P-C4'-P energy: -32.581
tors. eta vs tors. theta energy: -48.019
Dist. restrs. and SS energy: 0.425 (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: 1
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -625.806045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.806045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.353383 (E_RNA)
where:
Base-Base interactions energy: -445.794
where: short stacking energy: -187.659
Base-Backbone interact. energy: 2.265
local terms energy: -182.824154
where:
bonds (distance) C4'-P energy: -31.853
bonds (distance) P-C4' energy: -34.784
flat angles C4'-P-C4' energy: -36.910
flat angles P-C4'-P energy: -25.850
tors. eta vs tors. theta energy: -53.427
Dist. restrs. and SS energy: 0.547 (S_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: 341
Temperature: 1.350000
Total energy: -611.604850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.604850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.791394 (E_RNA)
where:
Base-Base interactions energy: -448.208
where: short stacking energy: -174.060
Base-Backbone interact. energy: -0.461
local terms energy: -163.122346
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -33.685
flat angles C4'-P-C4' energy: -33.875
flat angles P-C4'-P energy: -28.010
tors. eta vs tors. theta energy: -43.694
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. 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: -708.483966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.483966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.712352 (E_RNA)
where:
Base-Base interactions energy: -497.900
where: short stacking energy: -219.883
Base-Backbone interact. energy: -1.666
local terms energy: -209.147257
where:
bonds (distance) C4'-P energy: -32.920
bonds (distance) P-C4' energy: -42.217
flat angles C4'-P-C4' energy: -41.855
flat angles P-C4'-P energy: -33.977
tors. eta vs tors. theta energy: -58.180
Dist. restrs. and SS energy: 0.228 (S_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: -707.620734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.620734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.095608 (E_RNA)
where:
Base-Base interactions energy: -507.029
where: short stacking energy: -226.901
Base-Backbone interact. energy: -0.922
local terms energy: -200.144329
where:
bonds (distance) C4'-P energy: -30.553
bonds (distance) P-C4' energy: -38.281
flat angles C4'-P-C4' energy: -42.805
flat angles P-C4'-P energy: -28.952
tors. eta vs tors. theta energy: -59.554
Dist. restrs. and SS energy: 0.475 (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: 3
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -724.982307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.982307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.080413 (E_RNA)
where:
Base-Base interactions energy: -524.025
where: short stacking energy: -213.689
Base-Backbone interact. energy: -1.470
local terms energy: -199.584780
where:
bonds (distance) C4'-P energy: -35.730
bonds (distance) P-C4' energy: -39.216
flat angles C4'-P-C4' energy: -41.013
flat angles P-C4'-P energy: -30.049
tors. eta vs tors. theta energy: -53.577
Dist. restrs. and SS energy: 0.098 (S_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: 342
Temperature: 1.050000
Total energy: -679.462332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.462332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.288014 (E_RNA)
where:
Base-Base interactions energy: -490.321
where: short stacking energy: -204.845
Base-Backbone interact. energy: -0.831
local terms energy: -189.136092
where:
bonds (distance) C4'-P energy: -34.836
bonds (distance) P-C4' energy: -32.033
flat angles C4'-P-C4' energy: -39.501
flat angles P-C4'-P energy: -27.539
tors. eta vs tors. theta energy: -55.226
Dist. restrs. and SS energy: 0.826 (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: 7
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -649.940434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.940434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.335533 (E_RNA)
where:
Base-Base interactions energy: -472.967
where: short stacking energy: -183.620
Base-Backbone interact. energy: -1.533
local terms energy: -175.835441
where:
bonds (distance) C4'-P energy: -28.796
bonds (distance) P-C4' energy: -35.817
flat angles C4'-P-C4' energy: -36.689
flat angles P-C4'-P energy: -26.679
tors. eta vs tors. theta energy: -47.855
Dist. restrs. and SS energy: 0.395 (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: 6
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -652.516168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.516168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.821490 (E_RNA)
where:
Base-Base interactions energy: -460.028
where: short stacking energy: -187.672
Base-Backbone interact. energy: -0.085
local terms energy: -192.708686
where:
bonds (distance) C4'-P energy: -25.131
bonds (distance) P-C4' energy: -37.535
flat angles C4'-P-C4' energy: -44.167
flat angles P-C4'-P energy: -27.764
tors. eta vs tors. theta energy: -58.112
Dist. restrs. and SS energy: 0.305 (S_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: -642.879277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.879277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.846927 (E_RNA)
where:
Base-Base interactions energy: -461.873
where: short stacking energy: -184.912
Base-Backbone interact. energy: -1.513
local terms energy: -180.460514
where:
bonds (distance) C4'-P energy: -31.750
bonds (distance) P-C4' energy: -25.889
flat angles C4'-P-C4' energy: -41.445
flat angles P-C4'-P energy: -23.867
tors. eta vs tors. theta energy: -57.509
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -623.236670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.236670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.630905 (E_RNA)
where:
Base-Base interactions energy: -454.249
where: short stacking energy: -178.961
Base-Backbone interact. energy: 1.603
local terms energy: -170.984984
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -36.870
flat angles C4'-P-C4' energy: -37.267
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -49.026
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -614.039123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.039123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.628587 (E_RNA)
where:
Base-Base interactions energy: -453.544
where: short stacking energy: -178.834
Base-Backbone interact. energy: -0.950
local terms energy: -160.133803
where:
bonds (distance) C4'-P energy: -26.577
bonds (distance) P-C4' energy: -30.741
flat angles C4'-P-C4' energy: -34.589
flat angles P-C4'-P energy: -25.231
tors. eta vs tors. theta energy: -42.996
Dist. restrs. and SS energy: 0.589 (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: 2
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -582.853546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.853546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.908458 (E_RNA)
where:
Base-Base interactions energy: -418.383
where: short stacking energy: -167.256
Base-Backbone interact. energy: 1.183
local terms energy: -166.708403
where:
bonds (distance) C4'-P energy: -29.208
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -38.778
flat angles P-C4'-P energy: -25.303
tors. eta vs tors. theta energy: -46.769
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: 1, replica: 5
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -734.476392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.476392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.626858 (E_RNA)
where:
Base-Base interactions energy: -518.738
where: short stacking energy: -216.551
Base-Backbone interact. energy: -0.145
local terms energy: -215.744130
where:
bonds (distance) C4'-P energy: -34.249
bonds (distance) P-C4' energy: -41.745
flat angles C4'-P-C4' energy: -45.390
flat angles P-C4'-P energy: -34.270
tors. eta vs tors. theta energy: -60.090
Dist. restrs. and SS energy: 0.150 (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: 3
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -735.289852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.289852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.684601 (E_RNA)
where:
Base-Base interactions energy: -530.229
where: short stacking energy: -205.438
Base-Backbone interact. energy: -0.093
local terms energy: -205.362029
where:
bonds (distance) C4'-P energy: -40.106
bonds (distance) P-C4' energy: -38.687
flat angles C4'-P-C4' energy: -39.850
flat angles P-C4'-P energy: -32.071
tors. eta vs tors. theta energy: -54.647
Dist. restrs. and SS energy: 0.395 (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: 4
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -702.161568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.161568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.277714 (E_RNA)
where:
Base-Base interactions energy: -503.938
where: short stacking energy: -211.776
Base-Backbone interact. energy: -0.740
local terms energy: -197.600054
where:
bonds (distance) C4'-P energy: -32.529
bonds (distance) P-C4' energy: -39.957
flat angles C4'-P-C4' energy: -38.754
flat angles P-C4'-P energy: -28.339
tors. eta vs tors. theta energy: -58.021
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -660.908539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.908539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.661461 (E_RNA)
where:
Base-Base interactions energy: -472.330
where: short stacking energy: -196.340
Base-Backbone interact. energy: 1.622
local terms energy: -190.953473
where:
bonds (distance) C4'-P energy: -34.930
bonds (distance) P-C4' energy: -30.622
flat angles C4'-P-C4' energy: -39.437
flat angles P-C4'-P energy: -29.706
tors. eta vs tors. theta energy: -56.258
Dist. restrs. and SS energy: 0.753 (S_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: 343
Temperature: 1.100000
Total energy: -665.560935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.560935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.822576 (E_RNA)
where:
Base-Base interactions energy: -486.340
where: short stacking energy: -198.105
Base-Backbone interact. energy: -0.323
local terms energy: -179.159868
where:
bonds (distance) C4'-P energy: -31.624
bonds (distance) P-C4' energy: -35.505
flat angles C4'-P-C4' energy: -40.601
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -50.898
Dist. restrs. and SS energy: 0.262 (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: 9
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -666.228812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.228812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.684787 (E_RNA)
where:
Base-Base interactions energy: -480.055
where: short stacking energy: -198.826
Base-Backbone interact. energy: -0.379
local terms energy: -186.251425
where:
bonds (distance) C4'-P energy: -34.541
bonds (distance) P-C4' energy: -34.321
flat angles C4'-P-C4' energy: -37.255
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -57.221
Dist. restrs. and SS energy: 0.456 (S_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: 343
Temperature: 1.200000
Total energy: -647.454480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.454480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.823284 (E_RNA)
where:
Base-Base interactions energy: -459.129
where: short stacking energy: -192.939
Base-Backbone interact. energy: -0.070
local terms energy: -188.623949
where:
bonds (distance) C4'-P energy: -37.162
bonds (distance) P-C4' energy: -35.025
flat angles C4'-P-C4' energy: -39.324
flat angles P-C4'-P energy: -22.734
tors. eta vs tors. theta energy: -54.379
Dist. restrs. and SS energy: 0.369 (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: 1
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -620.913292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.913292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.295967 (E_RNA)
where:
Base-Base interactions energy: -453.252
where: short stacking energy: -186.020
Base-Backbone interact. energy: -0.515
local terms energy: -167.528535
where:
bonds (distance) C4'-P energy: -25.885
bonds (distance) P-C4' energy: -25.563
flat angles C4'-P-C4' energy: -40.938
flat angles P-C4'-P energy: -28.466
tors. eta vs tors. theta energy: -46.676
Dist. restrs. and SS energy: 0.383 (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: 8
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -605.131047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.131047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.357852 (E_RNA)
where:
Base-Base interactions energy: -435.563
where: short stacking energy: -176.502
Base-Backbone interact. energy: -0.093
local terms energy: -170.701249
where:
bonds (distance) C4'-P energy: -31.857
bonds (distance) P-C4' energy: -32.872
flat angles C4'-P-C4' energy: -42.790
flat angles P-C4'-P energy: -12.077
tors. eta vs tors. theta energy: -51.105
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: 10, replica: 2
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -604.409685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.409685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.816296 (E_RNA)
where:
Base-Base interactions energy: -440.476
where: short stacking energy: -169.308
Base-Backbone interact. energy: -0.414
local terms energy: -163.925849
where:
bonds (distance) C4'-P energy: -29.072
bonds (distance) P-C4' energy: -33.392
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -19.704
tors. eta vs tors. theta energy: -49.802
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -752.769498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.769498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.976450 (E_RNA)
where:
Base-Base interactions energy: -542.450
where: short stacking energy: -212.235
Base-Backbone interact. energy: -2.044
local terms energy: -208.482948
where:
bonds (distance) C4'-P energy: -39.354
bonds (distance) P-C4' energy: -38.095
flat angles C4'-P-C4' energy: -40.793
flat angles P-C4'-P energy: -33.178
tors. eta vs tors. theta energy: -57.063
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -709.668952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.668952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.065773 (E_RNA)
where:
Base-Base interactions energy: -496.126
where: short stacking energy: -212.702
Base-Backbone interact. energy: -0.140
local terms energy: -213.799074
where:
bonds (distance) C4'-P energy: -37.767
bonds (distance) P-C4' energy: -41.432
flat angles C4'-P-C4' energy: -42.272
flat angles P-C4'-P energy: -33.104
tors. eta vs tors. theta energy: -59.224
Dist. restrs. and SS energy: 0.397 (S_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: 344
Temperature: 1.000000
Total energy: -692.063435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.063435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.443886 (E_RNA)
where:
Base-Base interactions energy: -489.697
where: short stacking energy: -204.142
Base-Backbone interact. energy: 0.955
local terms energy: -203.702057
where:
bonds (distance) C4'-P energy: -37.696
bonds (distance) P-C4' energy: -37.159
flat angles C4'-P-C4' energy: -44.088
flat angles P-C4'-P energy: -29.094
tors. eta vs tors. theta energy: -55.665
Dist. restrs. and SS energy: 0.380 (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: 4
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -696.263731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.263731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.543383 (E_RNA)
where:
Base-Base interactions energy: -486.211
where: short stacking energy: -202.804
Base-Backbone interact. energy: -0.684
local terms energy: -209.648747
where:
bonds (distance) C4'-P energy: -41.410
bonds (distance) P-C4' energy: -38.127
flat angles C4'-P-C4' energy: -39.894
flat angles P-C4'-P energy: -31.273
tors. eta vs tors. theta energy: -58.945
Dist. restrs. and SS energy: 0.280 (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: 9
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -656.042133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.042133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.381180 (E_RNA)
where:
Base-Base interactions energy: -469.070
where: short stacking energy: -195.652
Base-Backbone interact. energy: -0.600
local terms energy: -186.711294
where:
bonds (distance) C4'-P energy: -41.334
bonds (distance) P-C4' energy: -26.115
flat angles C4'-P-C4' energy: -36.123
flat angles P-C4'-P energy: -32.927
tors. eta vs tors. theta energy: -50.213
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -642.386867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.386867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.848071 (E_RNA)
where:
Base-Base interactions energy: -464.324
where: short stacking energy: -193.874
Base-Backbone interact. energy: -0.201
local terms energy: -178.322839
where:
bonds (distance) C4'-P energy: -26.067
bonds (distance) P-C4' energy: -32.215
flat angles C4'-P-C4' energy: -44.486
flat angles P-C4'-P energy: -25.070
tors. eta vs tors. theta energy: -50.485
Dist. restrs. and SS energy: 0.461 (S_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: 344
Temperature: 1.200000
Total energy: -632.246137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.246137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.649358 (E_RNA)
where:
Base-Base interactions energy: -449.357
where: short stacking energy: -177.303
Base-Backbone interact. energy: -1.400
local terms energy: -181.892525
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -38.895
flat angles C4'-P-C4' energy: -41.253
flat angles P-C4'-P energy: -25.951
tors. eta vs tors. theta energy: -49.458
Dist. restrs. and SS energy: 0.403 (S_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: -608.265389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.265389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.516891 (E_RNA)
where:
Base-Base interactions energy: -442.416
where: short stacking energy: -183.343
Base-Backbone interact. energy: -0.567
local terms energy: -165.533229
where:
bonds (distance) C4'-P energy: -17.729
bonds (distance) P-C4' energy: -33.215
flat angles C4'-P-C4' energy: -40.550
flat angles P-C4'-P energy: -26.804
tors. eta vs tors. theta energy: -47.236
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -609.587621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.587621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.884476 (E_RNA)
where:
Base-Base interactions energy: -441.578
where: short stacking energy: -182.678
Base-Backbone interact. energy: -0.035
local terms energy: -168.270607
where:
bonds (distance) C4'-P energy: -26.116
bonds (distance) P-C4' energy: -30.684
flat angles C4'-P-C4' energy: -36.328
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -53.775
Dist. restrs. and SS energy: 0.297 (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: 8
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -598.411807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.411807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.149015 (E_RNA)
where:
Base-Base interactions energy: -439.404
where: short stacking energy: -174.473
Base-Backbone interact. energy: -1.196
local terms energy: -158.548967
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -40.723
flat angles P-C4'-P energy: -17.673
tors. eta vs tors. theta energy: -44.882
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -752.770144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.770144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.369290 (E_RNA)
where:
Base-Base interactions energy: -535.505
where: short stacking energy: -203.835
Base-Backbone interact. energy: -0.610
local terms energy: -217.254589
where:
bonds (distance) C4'-P energy: -39.409
bonds (distance) P-C4' energy: -44.261
flat angles C4'-P-C4' energy: -40.289
flat angles P-C4'-P energy: -33.720
tors. eta vs tors. theta energy: -59.576
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -703.981634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.981634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.135274 (E_RNA)
where:
Base-Base interactions energy: -500.738
where: short stacking energy: -210.732
Base-Backbone interact. energy: -0.605
local terms energy: -202.792065
where:
bonds (distance) C4'-P energy: -36.233
bonds (distance) P-C4' energy: -36.426
flat angles C4'-P-C4' energy: -40.583
flat angles P-C4'-P energy: -32.700
tors. eta vs tors. theta energy: -56.850
Dist. restrs. and SS energy: 0.154 (S_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: 345
Temperature: 1.000000
Total energy: -689.822947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.822947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.048709 (E_RNA)
where:
Base-Base interactions energy: -491.522
where: short stacking energy: -209.130
Base-Backbone interact. energy: -0.267
local terms energy: -198.259460
where:
bonds (distance) C4'-P energy: -40.505
bonds (distance) P-C4' energy: -31.198
flat angles C4'-P-C4' energy: -34.930
flat angles P-C4'-P energy: -30.672
tors. eta vs tors. theta energy: -60.955
Dist. restrs. and SS energy: 0.226 (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: 9
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -685.118638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.118638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.411484 (E_RNA)
where:
Base-Base interactions energy: -483.018
where: short stacking energy: -203.745
Base-Backbone interact. energy: -0.468
local terms energy: -201.926073
where:
bonds (distance) C4'-P energy: -27.727
bonds (distance) P-C4' energy: -39.043
flat angles C4'-P-C4' energy: -47.119
flat angles P-C4'-P energy: -29.467
tors. eta vs tors. theta energy: -58.571
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -665.251273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.251273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.807429 (E_RNA)
where:
Base-Base interactions energy: -470.445
where: short stacking energy: -188.950
Base-Backbone interact. energy: -0.514
local terms energy: -194.849010
where:
bonds (distance) C4'-P energy: -33.639
bonds (distance) P-C4' energy: -40.277
flat angles C4'-P-C4' energy: -41.737
flat angles P-C4'-P energy: -24.965
tors. eta vs tors. theta energy: -54.231
Dist. restrs. and SS energy: 0.556 (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: 10
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -638.670893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.670893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.036201 (E_RNA)
where:
Base-Base interactions energy: -460.505
where: short stacking energy: -187.690
Base-Backbone interact. energy: -0.544
local terms energy: -177.987548
where:
bonds (distance) C4'-P energy: -28.608
bonds (distance) P-C4' energy: -35.285
flat angles C4'-P-C4' energy: -39.420
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -51.599
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -642.972644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.972644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.327025 (E_RNA)
where:
Base-Base interactions energy: -458.689
where: short stacking energy: -183.275
Base-Backbone interact. energy: -0.664
local terms energy: -183.974186
where:
bonds (distance) C4'-P energy: -26.813
bonds (distance) P-C4' energy: -35.033
flat angles C4'-P-C4' energy: -39.970
flat angles P-C4'-P energy: -26.696
tors. eta vs tors. theta energy: -55.463
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -635.375724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.375724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.843072 (E_RNA)
where:
Base-Base interactions energy: -448.860
where: short stacking energy: -180.400
Base-Backbone interact. energy: 2.384
local terms energy: -189.367953
where:
bonds (distance) C4'-P energy: -34.566
bonds (distance) P-C4' energy: -37.023
flat angles C4'-P-C4' energy: -36.961
flat angles P-C4'-P energy: -26.309
tors. eta vs tors. theta energy: -54.510
Dist. restrs. and SS energy: 0.467 (S_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: 345
Temperature: 1.300000
Total energy: -605.680254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.680254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.624260 (E_RNA)
where:
Base-Base interactions energy: -438.305
where: short stacking energy: -177.381
Base-Backbone interact. energy: -0.274
local terms energy: -168.045497
where:
bonds (distance) C4'-P energy: -26.032
bonds (distance) P-C4' energy: -35.953
flat angles C4'-P-C4' energy: -31.444
flat angles P-C4'-P energy: -24.659
tors. eta vs tors. theta energy: -49.957
Dist. restrs. and SS energy: 0.944 (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: 8
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -597.753135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.753135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.206246 (E_RNA)
where:
Base-Base interactions energy: -428.968
where: short stacking energy: -176.301
Base-Backbone interact. energy: -1.036
local terms energy: -168.202147
where:
bonds (distance) C4'-P energy: -26.328
bonds (distance) P-C4' energy: -34.973
flat angles C4'-P-C4' energy: -35.911
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -46.855
Dist. restrs. and SS energy: 0.453 (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: 3
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -757.799225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.799225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.990814 (E_RNA)
where:
Base-Base interactions energy: -562.035
where: short stacking energy: -220.501
Base-Backbone interact. energy: -0.841
local terms energy: -195.115019
where:
bonds (distance) C4'-P energy: -29.449
bonds (distance) P-C4' energy: -33.981
flat angles C4'-P-C4' energy: -42.252
flat angles P-C4'-P energy: -30.947
tors. eta vs tors. theta energy: -58.486
Dist. restrs. and SS energy: 0.192 (S_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: 346
Temperature: 0.950000
Total energy: -700.618369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.618369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.949256 (E_RNA)
where:
Base-Base interactions energy: -502.154
where: short stacking energy: -209.406
Base-Backbone interact. energy: -0.703
local terms energy: -198.091903
where:
bonds (distance) C4'-P energy: -33.894
bonds (distance) P-C4' energy: -36.536
flat angles C4'-P-C4' energy: -41.848
flat angles P-C4'-P energy: -29.402
tors. eta vs tors. theta energy: -56.412
Dist. restrs. and SS energy: 0.331 (S_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: 346
Temperature: 1.000000
Total energy: -680.716013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.716013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.313167 (E_RNA)
where:
Base-Base interactions energy: -485.441
where: short stacking energy: -200.409
Base-Backbone interact. energy: -0.231
local terms energy: -195.640747
where:
bonds (distance) C4'-P energy: -36.100
bonds (distance) P-C4' energy: -35.845
flat angles C4'-P-C4' energy: -42.649
flat angles P-C4'-P energy: -28.936
tors. eta vs tors. theta energy: -52.111
Dist. restrs. and SS energy: 0.597 (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: 7
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -681.226934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.226934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.599748 (E_RNA)
where:
Base-Base interactions energy: -470.545
where: short stacking energy: -195.421
Base-Backbone interact. energy: -0.868
local terms energy: -210.186358
where:
bonds (distance) C4'-P energy: -42.306
bonds (distance) P-C4' energy: -36.720
flat angles C4'-P-C4' energy: -43.748
flat angles P-C4'-P energy: -27.443
tors. eta vs tors. theta energy: -59.968
Dist. restrs. and SS energy: 0.373 (S_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: 346
Temperature: 1.100000
Total energy: -656.038438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.038438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.604109 (E_RNA)
where:
Base-Base interactions energy: -467.206
where: short stacking energy: -197.566
Base-Backbone interact. energy: -0.378
local terms energy: -189.020470
where:
bonds (distance) C4'-P energy: -39.365
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -39.177
flat angles P-C4'-P energy: -26.486
tors. eta vs tors. theta energy: -55.959
Dist. restrs. and SS energy: 0.566 (S_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: 346
Temperature: 1.150000
Total energy: -651.880888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.880888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.169486 (E_RNA)
where:
Base-Base interactions energy: -458.407
where: short stacking energy: -184.480
Base-Backbone interact. energy: -0.805
local terms energy: -192.957615
where:
bonds (distance) C4'-P energy: -25.992
bonds (distance) P-C4' energy: -38.941
flat angles C4'-P-C4' energy: -39.692
flat angles P-C4'-P energy: -35.793
tors. eta vs tors. theta energy: -52.539
Dist. restrs. and SS energy: 0.289 (S_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: 346
Temperature: 1.200000
Total energy: -648.507620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.507620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.883073 (E_RNA)
where:
Base-Base interactions energy: -453.859
where: short stacking energy: -183.267
Base-Backbone interact. energy: -1.509
local terms energy: -193.515163
where:
bonds (distance) C4'-P energy: -33.315
bonds (distance) P-C4' energy: -34.158
flat angles C4'-P-C4' energy: -40.263
flat angles P-C4'-P energy: -33.942
tors. eta vs tors. theta energy: -51.836
Dist. restrs. and SS energy: 0.375 (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: 346
Temperature: 1.250000
Total energy: -642.473039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.473039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.797369 (E_RNA)
where:
Base-Base interactions energy: -460.301
where: short stacking energy: -187.960
Base-Backbone interact. energy: -1.023
local terms energy: -181.472638
where:
bonds (distance) C4'-P energy: -27.203
bonds (distance) P-C4' energy: -36.579
flat angles C4'-P-C4' energy: -44.294
flat angles P-C4'-P energy: -26.498
tors. eta vs tors. theta energy: -46.898
Dist. restrs. and SS energy: 0.324 (S_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: 346
Temperature: 1.300000
Total energy: -623.703832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.703832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.099940 (E_RNA)
where:
Base-Base interactions energy: -449.691
where: short stacking energy: -183.953
Base-Backbone interact. energy: -0.500
local terms energy: -173.909107
where:
bonds (distance) C4'-P energy: -24.076
bonds (distance) P-C4' energy: -33.651
flat angles C4'-P-C4' energy: -34.881
flat angles P-C4'-P energy: -27.296
tors. eta vs tors. theta energy: -54.005
Dist. restrs. and SS energy: 0.396 (S_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: 346
Temperature: 1.350000
Total energy: -593.266549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.266549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.541691 (E_RNA)
where:
Base-Base interactions energy: -434.502
where: short stacking energy: -171.067
Base-Backbone interact. energy: 0.325
local terms energy: -159.364118
where:
bonds (distance) C4'-P energy: -24.559
bonds (distance) P-C4' energy: -31.114
flat angles C4'-P-C4' energy: -33.898
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -47.132
Dist. restrs. and SS energy: 0.275 (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: 3
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -741.201552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.201552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.471887 (E_RNA)
where:
Base-Base interactions energy: -528.391
where: short stacking energy: -206.976
Base-Backbone interact. energy: -1.498
local terms energy: -211.582735
where:
bonds (distance) C4'-P energy: -44.990
bonds (distance) P-C4' energy: -33.482
flat angles C4'-P-C4' energy: -41.854
flat angles P-C4'-P energy: -33.540
tors. eta vs tors. theta energy: -57.718
Dist. restrs. and SS energy: 0.270 (S_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: 347
Temperature: 0.950000
Total energy: -698.435681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.435681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.571924 (E_RNA)
where:
Base-Base interactions energy: -484.611
where: short stacking energy: -198.007
Base-Backbone interact. energy: -0.434
local terms energy: -213.526646
where:
bonds (distance) C4'-P energy: -37.106
bonds (distance) P-C4' energy: -42.915
flat angles C4'-P-C4' energy: -44.346
flat angles P-C4'-P energy: -34.018
tors. eta vs tors. theta energy: -55.141
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -711.253994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.253994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.330036 (E_RNA)
where:
Base-Base interactions energy: -510.940
where: short stacking energy: -217.661
Base-Backbone interact. energy: -0.214
local terms energy: -200.176593
where:
bonds (distance) C4'-P energy: -32.596
bonds (distance) P-C4' energy: -39.487
flat angles C4'-P-C4' energy: -40.073
flat angles P-C4'-P energy: -30.821
tors. eta vs tors. theta energy: -57.199
Dist. restrs. and SS energy: 0.076 (S_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: -670.310815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.310815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.559204 (E_RNA)
where:
Base-Base interactions energy: -472.132
where: short stacking energy: -196.801
Base-Backbone interact. energy: 1.070
local terms energy: -199.497992
where:
bonds (distance) C4'-P energy: -38.839
bonds (distance) P-C4' energy: -38.885
flat angles C4'-P-C4' energy: -40.284
flat angles P-C4'-P energy: -26.749
tors. eta vs tors. theta energy: -54.741
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -673.315593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.315593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.009335 (E_RNA)
where:
Base-Base interactions energy: -479.631
where: short stacking energy: -209.724
Base-Backbone interact. energy: -0.140
local terms energy: -194.238866
where:
bonds (distance) C4'-P energy: -38.117
bonds (distance) P-C4' energy: -38.211
flat angles C4'-P-C4' energy: -40.491
flat angles P-C4'-P energy: -25.297
tors. eta vs tors. theta energy: -52.122
Dist. restrs. and SS energy: 0.694 (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: 4
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -655.117806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.117806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.783071 (E_RNA)
where:
Base-Base interactions energy: -459.402
where: short stacking energy: -188.971
Base-Backbone interact. energy: -0.402
local terms energy: -195.979525
where:
bonds (distance) C4'-P energy: -33.798
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -46.677
flat angles P-C4'-P energy: -31.475
tors. eta vs tors. theta energy: -55.098
Dist. restrs. and SS energy: 0.665 (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: 6
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -647.458405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.458405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.785099 (E_RNA)
where:
Base-Base interactions energy: -467.708
where: short stacking energy: -191.498
Base-Backbone interact. energy: -0.140
local terms energy: -179.936745
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -34.378
flat angles C4'-P-C4' energy: -36.380
flat angles P-C4'-P energy: -24.765
tors. eta vs tors. theta energy: -55.719
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -618.779001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.779001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.038915 (E_RNA)
where:
Base-Base interactions energy: -444.567
where: short stacking energy: -175.966
Base-Backbone interact. energy: -0.233
local terms energy: -174.238933
where:
bonds (distance) C4'-P energy: -30.253
bonds (distance) P-C4' energy: -27.598
flat angles C4'-P-C4' energy: -33.448
flat angles P-C4'-P energy: -32.306
tors. eta vs tors. theta energy: -50.633
Dist. restrs. and SS energy: 0.260 (S_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: 347
Temperature: 1.300000
Total energy: -607.519185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.519185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.241456 (E_RNA)
where:
Base-Base interactions energy: -437.460
where: short stacking energy: -188.234
Base-Backbone interact. energy: -0.646
local terms energy: -170.135383
where:
bonds (distance) C4'-P energy: -29.196
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -44.322
flat angles P-C4'-P energy: -17.290
tors. eta vs tors. theta energy: -51.891
Dist. restrs. and SS energy: 0.722 (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: 1
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -587.926615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.926615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.586800 (E_RNA)
where:
Base-Base interactions energy: -423.982
where: short stacking energy: -178.817
Base-Backbone interact. energy: 0.552
local terms energy: -165.156199
where:
bonds (distance) C4'-P energy: -27.317
bonds (distance) P-C4' energy: -35.785
flat angles C4'-P-C4' energy: -27.072
flat angles P-C4'-P energy: -28.188
tors. eta vs tors. theta energy: -46.795
Dist. restrs. and SS energy: 0.660 (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: 3
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -745.649693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.649693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.803966 (E_RNA)
where:
Base-Base interactions energy: -542.283
where: short stacking energy: -210.708
Base-Backbone interact. energy: -1.373
local terms energy: -202.147855
where:
bonds (distance) C4'-P energy: -30.814
bonds (distance) P-C4' energy: -44.348
flat angles C4'-P-C4' energy: -39.004
flat angles P-C4'-P energy: -31.368
tors. eta vs tors. theta energy: -56.615
Dist. restrs. and SS energy: 0.154 (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: 348
Temperature: 0.950000
Total energy: -721.407531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.407531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.628131 (E_RNA)
where:
Base-Base interactions energy: -516.868
where: short stacking energy: -205.774
Base-Backbone interact. energy: 5.404
local terms energy: -210.164615
where:
bonds (distance) C4'-P energy: -41.426
bonds (distance) P-C4' energy: -42.228
flat angles C4'-P-C4' energy: -38.772
flat angles P-C4'-P energy: -33.043
tors. eta vs tors. theta energy: -54.696
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -696.092050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.092050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.340190 (E_RNA)
where:
Base-Base interactions energy: -495.612
where: short stacking energy: -208.870
Base-Backbone interact. energy: -0.122
local terms energy: -200.606566
where:
bonds (distance) C4'-P energy: -35.616
bonds (distance) P-C4' energy: -33.103
flat angles C4'-P-C4' energy: -39.233
flat angles P-C4'-P energy: -33.468
tors. eta vs tors. theta energy: -59.186
Dist. restrs. and SS energy: 0.248 (S_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: 348
Temperature: 1.050000
Total energy: -684.888318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.888318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.450268 (E_RNA)
where:
Base-Base interactions energy: -480.307
where: short stacking energy: -206.163
Base-Backbone interact. energy: -0.030
local terms energy: -205.112947
where:
bonds (distance) C4'-P energy: -37.018
bonds (distance) P-C4' energy: -38.061
flat angles C4'-P-C4' energy: -43.650
flat angles P-C4'-P energy: -30.312
tors. eta vs tors. theta energy: -56.073
Dist. restrs. and SS energy: 0.562 (S_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: 348
Temperature: 1.100000
Total energy: -670.017061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.017061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.151425 (E_RNA)
where:
Base-Base interactions energy: -481.826
where: short stacking energy: -201.402
Base-Backbone interact. energy: -0.074
local terms energy: -188.251473
where:
bonds (distance) C4'-P energy: -33.217
bonds (distance) P-C4' energy: -21.580
flat angles C4'-P-C4' energy: -42.659
flat angles P-C4'-P energy: -35.770
tors. eta vs tors. theta energy: -55.025
Dist. restrs. and SS energy: 0.134 (S_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: 348
Temperature: 1.150000
Total energy: -640.115780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.115780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.729685 (E_RNA)
where:
Base-Base interactions energy: -450.015
where: short stacking energy: -182.146
Base-Backbone interact. energy: -0.934
local terms energy: -189.779749
where:
bonds (distance) C4'-P energy: -32.446
bonds (distance) P-C4' energy: -39.028
flat angles C4'-P-C4' energy: -46.296
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -48.055
Dist. restrs. and SS energy: 0.614 (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: 2
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -640.072399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.072399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.277380 (E_RNA)
where:
Base-Base interactions energy: -466.426
where: short stacking energy: -196.308
Base-Backbone interact. energy: 0.180
local terms energy: -174.030962
where:
bonds (distance) C4'-P energy: -26.444
bonds (distance) P-C4' energy: -33.222
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -57.830
Dist. restrs. and SS energy: 0.205 (S_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: 348
Temperature: 1.250000
Total energy: -635.630657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.630657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.140865 (E_RNA)
where:
Base-Base interactions energy: -465.334
where: short stacking energy: -199.314
Base-Backbone interact. energy: -0.538
local terms energy: -170.269523
where:
bonds (distance) C4'-P energy: -19.036
bonds (distance) P-C4' energy: -39.490
flat angles C4'-P-C4' energy: -42.081
flat angles P-C4'-P energy: -17.431
tors. eta vs tors. theta energy: -52.231
Dist. restrs. and SS energy: 0.510 (S_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: 348
Temperature: 1.300000
Total energy: -612.248305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.248305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.932485 (E_RNA)
where:
Base-Base interactions energy: -433.347
where: short stacking energy: -178.320
Base-Backbone interact. energy: 0.153
local terms energy: -179.738753
where:
bonds (distance) C4'-P energy: -33.430
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -37.368
flat angles P-C4'-P energy: -28.295
tors. eta vs tors. theta energy: -53.578
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -595.642723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.642723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.018869 (E_RNA)
where:
Base-Base interactions energy: -436.109
where: short stacking energy: -166.256
Base-Backbone interact. energy: -0.530
local terms energy: -159.379799
where:
bonds (distance) C4'-P energy: -18.040
bonds (distance) P-C4' energy: -25.479
flat angles C4'-P-C4' energy: -35.544
flat angles P-C4'-P energy: -28.168
tors. eta vs tors. theta energy: -52.149
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -747.928001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.928001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.226865 (E_RNA)
where:
Base-Base interactions energy: -546.648
where: short stacking energy: -206.535
Base-Backbone interact. energy: -0.672
local terms energy: -200.907323
where:
bonds (distance) C4'-P energy: -34.171
bonds (distance) P-C4' energy: -40.167
flat angles C4'-P-C4' energy: -43.542
flat angles P-C4'-P energy: -28.709
tors. eta vs tors. theta energy: -54.317
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -709.011053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.011053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.536178 (E_RNA)
where:
Base-Base interactions energy: -501.723
where: short stacking energy: -214.010
Base-Backbone interact. energy: 0.574
local terms energy: -208.388063
where:
bonds (distance) C4'-P energy: -34.983
bonds (distance) P-C4' energy: -37.075
flat angles C4'-P-C4' energy: -44.987
flat angles P-C4'-P energy: -31.936
tors. eta vs tors. theta energy: -59.407
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -682.715550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.715550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.929620 (E_RNA)
where:
Base-Base interactions energy: -484.639
where: short stacking energy: -205.286
Base-Backbone interact. energy: -1.225
local terms energy: -197.065272
where:
bonds (distance) C4'-P energy: -35.075
bonds (distance) P-C4' energy: -35.164
flat angles C4'-P-C4' energy: -43.401
flat angles P-C4'-P energy: -28.208
tors. eta vs tors. theta energy: -55.217
Dist. restrs. and SS energy: 0.214 (S_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: 349
Temperature: 1.050000
Total energy: -690.444250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.444250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.567626 (E_RNA)
where:
Base-Base interactions energy: -487.045
where: short stacking energy: -204.114
Base-Backbone interact. energy: -0.109
local terms energy: -203.412886
where:
bonds (distance) C4'-P energy: -34.246
bonds (distance) P-C4' energy: -39.927
flat angles C4'-P-C4' energy: -39.094
flat angles P-C4'-P energy: -31.425
tors. eta vs tors. theta energy: -58.722
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -663.250373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.250373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.405730 (E_RNA)
where:
Base-Base interactions energy: -482.717
where: short stacking energy: -193.184
Base-Backbone interact. energy: -0.060
local terms energy: -180.628574
where:
bonds (distance) C4'-P energy: -38.770
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -24.680
tors. eta vs tors. theta energy: -54.889
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -637.930320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.930320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.208256 (E_RNA)
where:
Base-Base interactions energy: -450.561
where: short stacking energy: -173.369
Base-Backbone interact. energy: -0.772
local terms energy: -186.875214
where:
bonds (distance) C4'-P energy: -26.674
bonds (distance) P-C4' energy: -40.268
flat angles C4'-P-C4' energy: -41.900
flat angles P-C4'-P energy: -30.940
tors. eta vs tors. theta energy: -47.092
Dist. restrs. and SS energy: 0.278 (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: 349
Temperature: 1.200000
Total energy: -622.657251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.657251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.829937 (E_RNA)
where:
Base-Base interactions energy: -447.612
where: short stacking energy: -184.103
Base-Backbone interact. energy: -0.985
local terms energy: -174.232921
where:
bonds (distance) C4'-P energy: -33.803
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -35.837
flat angles P-C4'-P energy: -25.469
tors. eta vs tors. theta energy: -48.932
Dist. restrs. and SS energy: 0.173 (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: 8
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -628.210850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.210850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.550238 (E_RNA)
where:
Base-Base interactions energy: -468.366
where: short stacking energy: -188.214
Base-Backbone interact. energy: -0.750
local terms energy: -159.433929
where:
bonds (distance) C4'-P energy: -25.752
bonds (distance) P-C4' energy: -31.334
flat angles C4'-P-C4' energy: -28.939
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -52.079
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -615.661769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.661769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.265879 (E_RNA)
where:
Base-Base interactions energy: -443.556
where: short stacking energy: -178.616
Base-Backbone interact. energy: -2.975
local terms energy: -169.735247
where:
bonds (distance) C4'-P energy: -28.985
bonds (distance) P-C4' energy: -24.808
flat angles C4'-P-C4' energy: -39.377
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -52.392
Dist. restrs. and SS energy: 0.604 (S_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: 349
Temperature: 1.350000
Total energy: -599.823738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.823738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.417452 (E_RNA)
where:
Base-Base interactions energy: -430.703
where: short stacking energy: -165.109
Base-Backbone interact. energy: -1.652
local terms energy: -168.062806
where:
bonds (distance) C4'-P energy: -34.434
bonds (distance) P-C4' energy: -33.701
flat angles C4'-P-C4' energy: -34.780
flat angles P-C4'-P energy: -16.986
tors. eta vs tors. theta energy: -48.162
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -749.461498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.461498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.593277 (E_RNA)
where:
Base-Base interactions energy: -538.356
where: short stacking energy: -215.027
Base-Backbone interact. energy: 0.094
local terms energy: -211.331568
where:
bonds (distance) C4'-P energy: -36.778
bonds (distance) P-C4' energy: -40.681
flat angles C4'-P-C4' energy: -42.862
flat angles P-C4'-P energy: -34.207
tors. eta vs tors. theta energy: -56.804
Dist. restrs. and SS energy: 0.132 (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: 350
Temperature: 0.950000
Total energy: -703.677410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.677410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.035346 (E_RNA)
where:
Base-Base interactions energy: -505.052
where: short stacking energy: -211.244
Base-Backbone interact. energy: -0.174
local terms energy: -198.808424
where:
bonds (distance) C4'-P energy: -30.547
bonds (distance) P-C4' energy: -32.922
flat angles C4'-P-C4' energy: -43.967
flat angles P-C4'-P energy: -29.206
tors. eta vs tors. theta energy: -62.167
Dist. restrs. and SS energy: 0.358 (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: 5
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -694.920547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.920547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.239644 (E_RNA)
where:
Base-Base interactions energy: -491.758
where: short stacking energy: -197.176
Base-Backbone interact. energy: 0.122
local terms energy: -203.604221
where:
bonds (distance) C4'-P energy: -36.874
bonds (distance) P-C4' energy: -35.972
flat angles C4'-P-C4' energy: -48.564
flat angles P-C4'-P energy: -32.818
tors. eta vs tors. theta energy: -49.377
Dist. restrs. and SS energy: 0.319 (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: 9
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -664.690630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.690630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.126721 (E_RNA)
where:
Base-Base interactions energy: -465.192
where: short stacking energy: -187.480
Base-Backbone interact. energy: -0.359
local terms energy: -199.575331
where:
bonds (distance) C4'-P energy: -30.665
bonds (distance) P-C4' energy: -37.026
flat angles C4'-P-C4' energy: -43.954
flat angles P-C4'-P energy: -34.822
tors. eta vs tors. theta energy: -53.109
Dist. restrs. and SS energy: 0.436 (S_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: 350
Temperature: 1.100000
Total energy: -663.176054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.176054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.715129 (E_RNA)
where:
Base-Base interactions energy: -466.439
where: short stacking energy: -183.970
Base-Backbone interact. energy: -0.209
local terms energy: -197.066729
where:
bonds (distance) C4'-P energy: -41.391
bonds (distance) P-C4' energy: -36.433
flat angles C4'-P-C4' energy: -39.767
flat angles P-C4'-P energy: -32.195
tors. eta vs tors. theta energy: -47.281
Dist. restrs. and SS energy: 0.539 (S_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: 350
Temperature: 1.150000
Total energy: -645.895454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.895454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.286865 (E_RNA)
where:
Base-Base interactions energy: -462.720
where: short stacking energy: -181.094
Base-Backbone interact. energy: -1.834
local terms energy: -181.733116
where:
bonds (distance) C4'-P energy: -36.206
bonds (distance) P-C4' energy: -42.112
flat angles C4'-P-C4' energy: -34.073
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -46.573
Dist. restrs. and SS energy: 0.391 (S_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: 350
Temperature: 1.200000
Total energy: -635.200420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.200420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.567532 (E_RNA)
where:
Base-Base interactions energy: -457.676
where: short stacking energy: -183.394
Base-Backbone interact. energy: -0.463
local terms energy: -177.428977
where:
bonds (distance) C4'-P energy: -31.792
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -35.895
flat angles P-C4'-P energy: -32.647
tors. eta vs tors. theta energy: -50.249
Dist. restrs. and SS energy: 0.367 (S_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: 350
Temperature: 1.250000
Total energy: -628.615837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.615837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.400508 (E_RNA)
where:
Base-Base interactions energy: -454.544
where: short stacking energy: -188.752
Base-Backbone interact. energy: 0.561
local terms energy: -175.416887
where:
bonds (distance) C4'-P energy: -32.207
bonds (distance) P-C4' energy: -30.371
flat angles C4'-P-C4' energy: -37.327
flat angles P-C4'-P energy: -26.464
tors. eta vs tors. theta energy: -49.049
Dist. restrs. and SS energy: 0.785 (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: 1
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -617.558548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.558548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.829864 (E_RNA)
where:
Base-Base interactions energy: -447.181
where: short stacking energy: -179.270
Base-Backbone interact. energy: -0.228
local terms energy: -170.420279
where:
bonds (distance) C4'-P energy: -24.698
bonds (distance) P-C4' energy: -32.050
flat angles C4'-P-C4' energy: -39.751
flat angles P-C4'-P energy: -21.867
tors. eta vs tors. theta energy: -52.055
Dist. restrs. and SS energy: 0.271 (S_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: 350
Temperature: 1.350000
Total energy: -590.511075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.511075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.043879 (E_RNA)
where:
Base-Base interactions energy: -432.994
where: short stacking energy: -172.852
Base-Backbone interact. energy: 2.043
local terms energy: -160.092841
where:
bonds (distance) C4'-P energy: -24.539
bonds (distance) P-C4' energy: -25.360
flat angles C4'-P-C4' energy: -35.014
flat angles P-C4'-P energy: -28.868
tors. eta vs tors. theta energy: -46.311
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -735.914802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.914802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.009031 (E_RNA)
where:
Base-Base interactions energy: -520.565
where: short stacking energy: -205.632
Base-Backbone interact. energy: -0.687
local terms energy: -214.756703
where:
bonds (distance) C4'-P energy: -40.083
bonds (distance) P-C4' energy: -45.288
flat angles C4'-P-C4' energy: -43.119
flat angles P-C4'-P energy: -31.148
tors. eta vs tors. theta energy: -55.119
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -713.311615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.311615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.473710 (E_RNA)
where:
Base-Base interactions energy: -504.570
where: short stacking energy: -212.964
Base-Backbone interact. energy: -0.319
local terms energy: -208.584884
where:
bonds (distance) C4'-P energy: -39.789
bonds (distance) P-C4' energy: -39.527
flat angles C4'-P-C4' energy: -37.483
flat angles P-C4'-P energy: -28.137
tors. eta vs tors. theta energy: -63.649
Dist. restrs. and SS energy: 0.162 (S_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: 351
Temperature: 1.000000
Total energy: -694.311501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.311501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.544274 (E_RNA)
where:
Base-Base interactions energy: -500.774
where: short stacking energy: -211.488
Base-Backbone interact. energy: -1.045
local terms energy: -192.724622
where:
bonds (distance) C4'-P energy: -36.925
bonds (distance) P-C4' energy: -27.893
flat angles C4'-P-C4' energy: -38.483
flat angles P-C4'-P energy: -31.501
tors. eta vs tors. theta energy: -57.922
Dist. restrs. and SS energy: 0.233 (S_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: 351
Temperature: 1.050000
Total energy: -690.393967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.393967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.713350 (E_RNA)
where:
Base-Base interactions energy: -477.422
where: short stacking energy: -211.212
Base-Backbone interact. energy: -0.309
local terms energy: -212.981944
where:
bonds (distance) C4'-P energy: -37.325
bonds (distance) P-C4' energy: -39.154
flat angles C4'-P-C4' energy: -45.079
flat angles P-C4'-P energy: -31.369
tors. eta vs tors. theta energy: -60.054
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -669.920605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.920605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.699506 (E_RNA)
where:
Base-Base interactions energy: -479.534
where: short stacking energy: -201.468
Base-Backbone interact. energy: -0.425
local terms energy: -190.740789
where:
bonds (distance) C4'-P energy: -35.955
bonds (distance) P-C4' energy: -38.402
flat angles C4'-P-C4' energy: -34.899
flat angles P-C4'-P energy: -27.766
tors. eta vs tors. theta energy: -53.719
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: 6, replica: 8
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -652.096447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.096447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.885551 (E_RNA)
where:
Base-Base interactions energy: -458.982
where: short stacking energy: -181.076
Base-Backbone interact. energy: -1.933
local terms energy: -191.970430
where:
bonds (distance) C4'-P energy: -39.554
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -39.054
flat angles P-C4'-P energy: -34.222
tors. eta vs tors. theta energy: -51.217
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -630.159149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.159149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.491242 (E_RNA)
where:
Base-Base interactions energy: -456.407
where: short stacking energy: -190.145
Base-Backbone interact. energy: -0.350
local terms energy: -173.734581
where:
bonds (distance) C4'-P energy: -22.769
bonds (distance) P-C4' energy: -35.254
flat angles C4'-P-C4' energy: -39.636
flat angles P-C4'-P energy: -31.075
tors. eta vs tors. theta energy: -45.001
Dist. restrs. and SS energy: 0.332 (S_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: 351
Temperature: 1.250000
Total energy: -625.706970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.706970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.104446 (E_RNA)
where:
Base-Base interactions energy: -451.530
where: short stacking energy: -186.416
Base-Backbone interact. energy: -0.293
local terms energy: -174.281736
where:
bonds (distance) C4'-P energy: -29.464
bonds (distance) P-C4' energy: -32.735
flat angles C4'-P-C4' energy: -42.240
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -617.355574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.355574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.561701 (E_RNA)
where:
Base-Base interactions energy: -445.367
where: short stacking energy: -185.748
Base-Backbone interact. energy: -0.683
local terms energy: -171.511297
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -34.782
flat angles C4'-P-C4' energy: -37.210
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -46.366
Dist. restrs. and SS energy: 0.206 (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: 6
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -587.155269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.155269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.713809 (E_RNA)
where:
Base-Base interactions energy: -421.110
where: short stacking energy: -164.917
Base-Backbone interact. energy: -0.779
local terms energy: -165.824557
where:
bonds (distance) C4'-P energy: -33.435
bonds (distance) P-C4' energy: -32.975
flat angles C4'-P-C4' energy: -39.720
flat angles P-C4'-P energy: -20.418
tors. eta vs tors. theta energy: -39.276
Dist. restrs. and SS energy: 0.559 (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: 3
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -744.570697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.570697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.160274 (E_RNA)
where:
Base-Base interactions energy: -539.772
where: short stacking energy: -211.031
Base-Backbone interact. energy: 0.077
local terms energy: -205.465775
where:
bonds (distance) C4'-P energy: -30.269
bonds (distance) P-C4' energy: -42.840
flat angles C4'-P-C4' energy: -40.222
flat angles P-C4'-P energy: -36.051
tors. eta vs tors. theta energy: -56.084
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -710.238796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.238796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.560874 (E_RNA)
where:
Base-Base interactions energy: -498.522
where: short stacking energy: -213.510
Base-Backbone interact. energy: -1.096
local terms energy: -210.942565
where:
bonds (distance) C4'-P energy: -36.093
bonds (distance) P-C4' energy: -39.009
flat angles C4'-P-C4' energy: -41.331
flat angles P-C4'-P energy: -33.457
tors. eta vs tors. theta energy: -61.053
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -698.942172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.942172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.550170 (E_RNA)
where:
Base-Base interactions energy: -483.055
where: short stacking energy: -207.993
Base-Backbone interact. energy: -0.564
local terms energy: -215.931332
where:
bonds (distance) C4'-P energy: -33.389
bonds (distance) P-C4' energy: -39.227
flat angles C4'-P-C4' energy: -46.766
flat angles P-C4'-P energy: -31.451
tors. eta vs tors. theta energy: -65.099
Dist. restrs. and SS energy: 0.608 (S_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: 352
Temperature: 1.050000
Total energy: -676.670643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.670643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.927670 (E_RNA)
where:
Base-Base interactions energy: -482.438
where: short stacking energy: -199.459
Base-Backbone interact. energy: -0.471
local terms energy: -194.019255
where:
bonds (distance) C4'-P energy: -36.502
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -44.908
flat angles P-C4'-P energy: -30.881
tors. eta vs tors. theta energy: -51.394
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -656.016018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.016018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.338757 (E_RNA)
where:
Base-Base interactions energy: -470.539
where: short stacking energy: -204.358
Base-Backbone interact. energy: -0.167
local terms energy: -185.632238
where:
bonds (distance) C4'-P energy: -28.734
bonds (distance) P-C4' energy: -35.359
flat angles C4'-P-C4' energy: -42.644
flat angles P-C4'-P energy: -25.873
tors. eta vs tors. theta energy: -53.022
Dist. restrs. and SS energy: 0.323 (S_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: 352
Temperature: 1.150000
Total energy: -649.567397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.567397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.105774 (E_RNA)
where:
Base-Base interactions energy: -458.913
where: short stacking energy: -188.054
Base-Backbone interact. energy: -0.196
local terms energy: -190.997209
where:
bonds (distance) C4'-P energy: -38.841
bonds (distance) P-C4' energy: -33.899
flat angles C4'-P-C4' energy: -39.742
flat angles P-C4'-P energy: -26.743
tors. eta vs tors. theta energy: -51.772
Dist. restrs. and SS energy: 0.538 (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: 4
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -634.778513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.778513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.941236 (E_RNA)
where:
Base-Base interactions energy: -449.478
where: short stacking energy: -175.232
Base-Backbone interact. energy: -1.282
local terms energy: -184.181608
where:
bonds (distance) C4'-P energy: -33.481
bonds (distance) P-C4' energy: -31.226
flat angles C4'-P-C4' energy: -34.483
flat angles P-C4'-P energy: -32.242
tors. eta vs tors. theta energy: -52.750
Dist. restrs. and SS energy: 0.163 (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: 1
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -620.120537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.120537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.805388 (E_RNA)
where:
Base-Base interactions energy: -436.873
where: short stacking energy: -176.896
Base-Backbone interact. energy: -0.002
local terms energy: -183.930209
where:
bonds (distance) C4'-P energy: -28.144
bonds (distance) P-C4' energy: -38.059
flat angles C4'-P-C4' energy: -35.548
flat angles P-C4'-P energy: -34.381
tors. eta vs tors. theta energy: -47.799
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -604.158227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.158227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.798078 (E_RNA)
where:
Base-Base interactions energy: -438.263
where: short stacking energy: -173.155
Base-Backbone interact. energy: -0.001
local terms energy: -166.533679
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -30.965
flat angles C4'-P-C4' energy: -37.029
flat angles P-C4'-P energy: -26.639
tors. eta vs tors. theta energy: -42.427
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -604.551596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.551596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.160279 (E_RNA)
where:
Base-Base interactions energy: -432.480
where: short stacking energy: -175.651
Base-Backbone interact. energy: -0.406
local terms energy: -172.273787
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -37.338
flat angles P-C4'-P energy: -27.885
tors. eta vs tors. theta energy: -52.321
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -749.109034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.109034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.278500 (E_RNA)
where:
Base-Base interactions energy: -539.909
where: short stacking energy: -212.640
Base-Backbone interact. energy: -0.491
local terms energy: -208.878341
where:
bonds (distance) C4'-P energy: -35.539
bonds (distance) P-C4' energy: -40.270
flat angles C4'-P-C4' energy: -39.275
flat angles P-C4'-P energy: -34.648
tors. eta vs tors. theta energy: -59.147
Dist. restrs. and SS energy: 0.169 (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: 7
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -704.281295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.281295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.550207 (E_RNA)
where:
Base-Base interactions energy: -504.678
where: short stacking energy: -219.566
Base-Backbone interact. energy: -0.012
local terms energy: -199.860445
where:
bonds (distance) C4'-P energy: -28.376
bonds (distance) P-C4' energy: -37.954
flat angles C4'-P-C4' energy: -42.358
flat angles P-C4'-P energy: -28.616
tors. eta vs tors. theta energy: -62.557
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -704.480584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.480584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.227167 (E_RNA)
where:
Base-Base interactions energy: -496.313
where: short stacking energy: -213.502
Base-Backbone interact. energy: 1.160
local terms energy: -210.073800
where:
bonds (distance) C4'-P energy: -38.639
bonds (distance) P-C4' energy: -40.960
flat angles C4'-P-C4' energy: -38.666
flat angles P-C4'-P energy: -32.377
tors. eta vs tors. theta energy: -59.432
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -685.989763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.989763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.453057 (E_RNA)
where:
Base-Base interactions energy: -483.367
where: short stacking energy: -206.106
Base-Backbone interact. energy: -1.471
local terms energy: -201.615494
where:
bonds (distance) C4'-P energy: -45.239
bonds (distance) P-C4' energy: -35.897
flat angles C4'-P-C4' energy: -38.674
flat angles P-C4'-P energy: -26.213
tors. eta vs tors. theta energy: -55.592
Dist. restrs. and SS energy: 0.463 (S_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: 353
Temperature: 1.100000
Total energy: -660.676603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.676603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.970852 (E_RNA)
where:
Base-Base interactions energy: -475.428
where: short stacking energy: -186.774
Base-Backbone interact. energy: -0.461
local terms energy: -185.081890
where:
bonds (distance) C4'-P energy: -33.130
bonds (distance) P-C4' energy: -32.877
flat angles C4'-P-C4' energy: -36.611
flat angles P-C4'-P energy: -31.687
tors. eta vs tors. theta energy: -50.777
Dist. restrs. and SS energy: 0.294 (S_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: 353
Temperature: 1.150000
Total energy: -633.811718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.811718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.091084 (E_RNA)
where:
Base-Base interactions energy: -458.012
where: short stacking energy: -183.527
Base-Backbone interact. energy: -0.230
local terms energy: -175.848481
where:
bonds (distance) C4'-P energy: -29.316
bonds (distance) P-C4' energy: -32.658
flat angles C4'-P-C4' energy: -41.017
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -50.998
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -629.602902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.602902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.219090 (E_RNA)
where:
Base-Base interactions energy: -460.361
where: short stacking energy: -186.073
Base-Backbone interact. energy: -0.126
local terms energy: -169.731419
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -31.351
flat angles C4'-P-C4' energy: -39.402
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -48.300
Dist. restrs. and SS energy: 0.616 (S_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: 353
Temperature: 1.250000
Total energy: -614.670142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.670142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.022821 (E_RNA)
where:
Base-Base interactions energy: -454.699
where: short stacking energy: -185.575
Base-Backbone interact. energy: -0.139
local terms energy: -160.184979
where:
bonds (distance) C4'-P energy: -30.798
bonds (distance) P-C4' energy: -27.205
flat angles C4'-P-C4' energy: -29.360
flat angles P-C4'-P energy: -25.613
tors. eta vs tors. theta energy: -47.208
Dist. restrs. and SS energy: 0.353 (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: 1
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -612.202986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.202986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.562458 (E_RNA)
where:
Base-Base interactions energy: -446.982
where: short stacking energy: -188.596
Base-Backbone interact. energy: -0.467
local terms energy: -165.113264
where:
bonds (distance) C4'-P energy: -35.484
bonds (distance) P-C4' energy: -23.968
flat angles C4'-P-C4' energy: -35.296
flat angles P-C4'-P energy: -25.220
tors. eta vs tors. theta energy: -45.144
Dist. restrs. and SS energy: 0.359 (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: 2
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -607.915681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.915681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.448370 (E_RNA)
where:
Base-Base interactions energy: -432.730
where: short stacking energy: -176.195
Base-Backbone interact. energy: -0.049
local terms energy: -175.669894
where:
bonds (distance) C4'-P energy: -35.761
bonds (distance) P-C4' energy: -36.445
flat angles C4'-P-C4' energy: -41.499
flat angles P-C4'-P energy: -13.955
tors. eta vs tors. theta energy: -48.009
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -747.892667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.892667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.005173 (E_RNA)
where:
Base-Base interactions energy: -539.722
where: short stacking energy: -217.438
Base-Backbone interact. energy: 2.588
local terms energy: -210.871228
where:
bonds (distance) C4'-P energy: -31.322
bonds (distance) P-C4' energy: -42.924
flat angles C4'-P-C4' energy: -43.659
flat angles P-C4'-P energy: -35.824
tors. eta vs tors. theta energy: -57.142
Dist. restrs. and SS energy: 0.113 (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: 7
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -719.562531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.562531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.028036 (E_RNA)
where:
Base-Base interactions energy: -501.196
where: short stacking energy: -215.837
Base-Backbone interact. energy: -1.284
local terms energy: -217.548037
where:
bonds (distance) C4'-P energy: -37.642
bonds (distance) P-C4' energy: -37.695
flat angles C4'-P-C4' energy: -44.014
flat angles P-C4'-P energy: -34.106
tors. eta vs tors. theta energy: -64.091
Dist. restrs. and SS energy: 0.466 (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: 5
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -688.039876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.039876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.296273 (E_RNA)
where:
Base-Base interactions energy: -494.330
where: short stacking energy: -205.852
Base-Backbone interact. energy: -2.208
local terms energy: -191.757841
where:
bonds (distance) C4'-P energy: -33.842
bonds (distance) P-C4' energy: -34.469
flat angles C4'-P-C4' energy: -40.796
flat angles P-C4'-P energy: -28.216
tors. eta vs tors. theta energy: -54.436
Dist. restrs. and SS energy: 0.256 (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: 10
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -685.500745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.500745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.909747 (E_RNA)
where:
Base-Base interactions energy: -486.981
where: short stacking energy: -213.738
Base-Backbone interact. energy: -0.031
local terms energy: -198.897384
where:
bonds (distance) C4'-P energy: -34.591
bonds (distance) P-C4' energy: -39.385
flat angles C4'-P-C4' energy: -41.336
flat angles P-C4'-P energy: -24.617
tors. eta vs tors. theta energy: -58.968
Dist. restrs. and SS energy: 0.409 (S_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: 354
Temperature: 1.100000
Total energy: -652.541487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.541487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.343976 (E_RNA)
where:
Base-Base interactions energy: -471.801
where: short stacking energy: -198.553
Base-Backbone interact. energy: 0.425
local terms energy: -181.967804
where:
bonds (distance) C4'-P energy: -33.948
bonds (distance) P-C4' energy: -31.859
flat angles C4'-P-C4' energy: -35.950
flat angles P-C4'-P energy: -26.896
tors. eta vs tors. theta energy: -53.315
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -656.093809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.093809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.458183 (E_RNA)
where:
Base-Base interactions energy: -455.733
where: short stacking energy: -186.619
Base-Backbone interact. energy: -0.233
local terms energy: -200.492521
where:
bonds (distance) C4'-P energy: -35.774
bonds (distance) P-C4' energy: -35.735
flat angles C4'-P-C4' energy: -43.485
flat angles P-C4'-P energy: -30.779
tors. eta vs tors. theta energy: -54.720
Dist. restrs. and SS energy: 0.364 (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: 6
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -637.876630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.876630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.396164 (E_RNA)
where:
Base-Base interactions energy: -457.737
where: short stacking energy: -183.218
Base-Backbone interact. energy: -0.734
local terms energy: -179.924336
where:
bonds (distance) C4'-P energy: -29.314
bonds (distance) P-C4' energy: -36.507
flat angles C4'-P-C4' energy: -38.088
flat angles P-C4'-P energy: -24.026
tors. eta vs tors. theta energy: -51.990
Dist. restrs. and SS energy: 0.520 (S_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: 354
Temperature: 1.250000
Total energy: -633.001875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.001875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.481724 (E_RNA)
where:
Base-Base interactions energy: -452.554
where: short stacking energy: -168.999
Base-Backbone interact. energy: -2.307
local terms energy: -178.620446
where:
bonds (distance) C4'-P energy: -33.679
bonds (distance) P-C4' energy: -38.670
flat angles C4'-P-C4' energy: -35.966
flat angles P-C4'-P energy: -22.899
tors. eta vs tors. theta energy: -47.407
Dist. restrs. and SS energy: 0.480 (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: 2
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -619.849448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.849448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.915081 (E_RNA)
where:
Base-Base interactions energy: -432.559
where: short stacking energy: -182.859
Base-Backbone interact. energy: -0.472
local terms energy: -187.884253
where:
bonds (distance) C4'-P energy: -33.710
bonds (distance) P-C4' energy: -29.284
flat angles C4'-P-C4' energy: -43.135
flat angles P-C4'-P energy: -26.551
tors. eta vs tors. theta energy: -55.205
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -605.926143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.926143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.974935 (E_RNA)
where:
Base-Base interactions energy: -437.414
where: short stacking energy: -177.799
Base-Backbone interact. energy: -1.445
local terms energy: -168.116171
where:
bonds (distance) C4'-P energy: -33.730
bonds (distance) P-C4' energy: -27.232
flat angles C4'-P-C4' energy: -36.263
flat angles P-C4'-P energy: -19.774
tors. eta vs tors. theta energy: -51.118
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -744.351887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.351887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.099206 (E_RNA)
where:
Base-Base interactions energy: -546.915
where: short stacking energy: -207.244
Base-Backbone interact. energy: 0.909
local terms energy: -199.093253
where:
bonds (distance) C4'-P energy: -34.889
bonds (distance) P-C4' energy: -38.696
flat angles C4'-P-C4' energy: -40.776
flat angles P-C4'-P energy: -26.892
tors. eta vs tors. theta energy: -57.840
Dist. restrs. and SS energy: 0.747 (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: 5
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -703.405790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.405790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.530527 (E_RNA)
where:
Base-Base interactions energy: -500.735
where: short stacking energy: -212.473
Base-Backbone interact. energy: -0.797
local terms energy: -201.998465
where:
bonds (distance) C4'-P energy: -30.067
bonds (distance) P-C4' energy: -38.926
flat angles C4'-P-C4' energy: -41.251
flat angles P-C4'-P energy: -32.607
tors. eta vs tors. theta energy: -59.147
Dist. restrs. and SS energy: 0.125 (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: 7
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -708.025604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.025604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.522150 (E_RNA)
where:
Base-Base interactions energy: -495.836
where: short stacking energy: -201.976
Base-Backbone interact. energy: -1.631
local terms energy: -211.054904
where:
bonds (distance) C4'-P energy: -38.412
bonds (distance) P-C4' energy: -38.380
flat angles C4'-P-C4' energy: -41.260
flat angles P-C4'-P energy: -31.755
tors. eta vs tors. theta energy: -61.249
Dist. restrs. and SS energy: 0.497 (S_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: 355
Temperature: 1.050000
Total energy: -688.399911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.399911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.746244 (E_RNA)
where:
Base-Base interactions energy: -487.570
where: short stacking energy: -200.299
Base-Backbone interact. energy: -0.641
local terms energy: -200.535486
where:
bonds (distance) C4'-P energy: -30.963
bonds (distance) P-C4' energy: -43.781
flat angles C4'-P-C4' energy: -37.187
flat angles P-C4'-P energy: -29.587
tors. eta vs tors. theta energy: -59.017
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -661.600950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.600950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.938871 (E_RNA)
where:
Base-Base interactions energy: -480.978
where: short stacking energy: -200.050
Base-Backbone interact. energy: -0.096
local terms energy: -180.864547
where:
bonds (distance) C4'-P energy: -34.797
bonds (distance) P-C4' energy: -24.706
flat angles C4'-P-C4' energy: -37.915
flat angles P-C4'-P energy: -27.031
tors. eta vs tors. theta energy: -56.416
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -660.040482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.040482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.892316 (E_RNA)
where:
Base-Base interactions energy: -472.176
where: short stacking energy: -194.336
Base-Backbone interact. energy: -0.358
local terms energy: -188.358147
where:
bonds (distance) C4'-P energy: -29.548
bonds (distance) P-C4' energy: -36.375
flat angles C4'-P-C4' energy: -41.839
flat angles P-C4'-P energy: -27.095
tors. eta vs tors. theta energy: -53.501
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -656.055824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.055824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.863399 (E_RNA)
where:
Base-Base interactions energy: -475.162
where: short stacking energy: -194.439
Base-Backbone interact. energy: -1.661
local terms energy: -180.041150
where:
bonds (distance) C4'-P energy: -29.539
bonds (distance) P-C4' energy: -36.095
flat angles C4'-P-C4' energy: -42.259
flat angles P-C4'-P energy: -19.925
tors. eta vs tors. theta energy: -52.224
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -631.182839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.182839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.083715 (E_RNA)
where:
Base-Base interactions energy: -447.058
where: short stacking energy: -190.539
Base-Backbone interact. energy: -0.671
local terms energy: -184.355358
where:
bonds (distance) C4'-P energy: -37.378
bonds (distance) P-C4' energy: -35.219
flat angles C4'-P-C4' energy: -24.742
flat angles P-C4'-P energy: -29.561
tors. eta vs tors. theta energy: -57.454
Dist. restrs. and SS energy: 0.901 (S_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: 355
Temperature: 1.300000
Total energy: -622.727277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.727277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.982742 (E_RNA)
where:
Base-Base interactions energy: -446.185
where: short stacking energy: -181.185
Base-Backbone interact. energy: -0.145
local terms energy: -176.652159
where:
bonds (distance) C4'-P energy: -30.968
bonds (distance) P-C4' energy: -36.013
flat angles C4'-P-C4' energy: -36.090
flat angles P-C4'-P energy: -20.024
tors. eta vs tors. theta energy: -53.557
Dist. restrs. and SS energy: 0.255 (S_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: 355
Temperature: 1.350000
Total energy: -596.410991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.410991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.554327 (E_RNA)
where:
Base-Base interactions energy: -425.312
where: short stacking energy: -181.131
Base-Backbone interact. energy: -0.627
local terms energy: -171.615251
where:
bonds (distance) C4'-P energy: -24.284
bonds (distance) P-C4' energy: -36.776
flat angles C4'-P-C4' energy: -35.463
flat angles P-C4'-P energy: -26.157
tors. eta vs tors. theta energy: -48.935
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: 1, replica: 3
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -740.901373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.901373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.081711 (E_RNA)
where:
Base-Base interactions energy: -536.139
where: short stacking energy: -208.471
Base-Backbone interact. energy: -0.846
local terms energy: -204.097255
where:
bonds (distance) C4'-P energy: -33.768
bonds (distance) P-C4' energy: -36.208
flat angles C4'-P-C4' energy: -45.149
flat angles P-C4'-P energy: -31.258
tors. eta vs tors. theta energy: -57.715
Dist. restrs. and SS energy: 0.180 (S_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: 356
Temperature: 0.950000
Total energy: -694.463177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.463177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.633110 (E_RNA)
where:
Base-Base interactions energy: -498.201
where: short stacking energy: -211.753
Base-Backbone interact. energy: -0.566
local terms energy: -195.866167
where:
bonds (distance) C4'-P energy: -30.459
bonds (distance) P-C4' energy: -39.725
flat angles C4'-P-C4' energy: -43.067
flat angles P-C4'-P energy: -29.007
tors. eta vs tors. theta energy: -53.608
Dist. restrs. and SS energy: 0.170 (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: 356
Temperature: 1.000000
Total energy: -696.259001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.259001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.361484 (E_RNA)
where:
Base-Base interactions energy: -489.402
where: short stacking energy: -209.285
Base-Backbone interact. energy: -0.844
local terms energy: -206.116131
where:
bonds (distance) C4'-P energy: -35.021
bonds (distance) P-C4' energy: -41.906
flat angles C4'-P-C4' energy: -40.590
flat angles P-C4'-P energy: -29.755
tors. eta vs tors. theta energy: -58.845
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -685.081091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.081091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.461351 (E_RNA)
where:
Base-Base interactions energy: -483.021
where: short stacking energy: -203.682
Base-Backbone interact. energy: -0.332
local terms energy: -202.108518
where:
bonds (distance) C4'-P energy: -34.860
bonds (distance) P-C4' energy: -41.343
flat angles C4'-P-C4' energy: -38.849
flat angles P-C4'-P energy: -28.879
tors. eta vs tors. theta energy: -58.177
Dist. restrs. and SS energy: 0.380 (S_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: 356
Temperature: 1.100000
Total energy: -668.596183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.596183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.971660 (E_RNA)
where:
Base-Base interactions energy: -472.754
where: short stacking energy: -196.660
Base-Backbone interact. energy: 0.332
local terms energy: -196.549966
where:
bonds (distance) C4'-P energy: -36.686
bonds (distance) P-C4' energy: -32.482
flat angles C4'-P-C4' energy: -44.574
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -57.082
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -649.098657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.098657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.569477 (E_RNA)
where:
Base-Base interactions energy: -462.615
where: short stacking energy: -190.279
Base-Backbone interact. energy: -1.394
local terms energy: -185.560861
where:
bonds (distance) C4'-P energy: -35.567
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -35.169
flat angles P-C4'-P energy: -28.320
tors. eta vs tors. theta energy: -56.233
Dist. restrs. and SS energy: 0.471 (S_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: 356
Temperature: 1.200000
Total energy: -637.569668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.569668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.064384 (E_RNA)
where:
Base-Base interactions energy: -440.550
where: short stacking energy: -170.895
Base-Backbone interact. energy: -0.336
local terms energy: -197.178232
where:
bonds (distance) C4'-P energy: -36.985
bonds (distance) P-C4' energy: -37.742
flat angles C4'-P-C4' energy: -41.040
flat angles P-C4'-P energy: -27.819
tors. eta vs tors. theta energy: -53.591
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -646.298408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.298408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.009244 (E_RNA)
where:
Base-Base interactions energy: -470.657
where: short stacking energy: -198.216
Base-Backbone interact. energy: 0.459
local terms energy: -176.811362
where:
bonds (distance) C4'-P energy: -33.792
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -36.526
flat angles P-C4'-P energy: -25.548
tors. eta vs tors. theta energy: -52.437
Dist. restrs. and SS energy: 0.711 (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: 2
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -614.532414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.532414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.920328 (E_RNA)
where:
Base-Base interactions energy: -448.733
where: short stacking energy: -173.222
Base-Backbone interact. energy: 1.953
local terms energy: -168.140479
where:
bonds (distance) C4'-P energy: -21.436
bonds (distance) P-C4' energy: -35.609
flat angles C4'-P-C4' energy: -40.413
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -49.257
Dist. restrs. and SS energy: 0.388 (S_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: 356
Temperature: 1.350000
Total energy: -605.299862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.299862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.806173 (E_RNA)
where:
Base-Base interactions energy: -440.431
where: short stacking energy: -174.343
Base-Backbone interact. energy: 1.103
local terms energy: -166.478530
where:
bonds (distance) C4'-P energy: -38.995
bonds (distance) P-C4' energy: -20.018
flat angles C4'-P-C4' energy: -34.606
flat angles P-C4'-P energy: -26.670
tors. eta vs tors. theta energy: -46.189
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -742.706302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.706302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.143887 (E_RNA)
where:
Base-Base interactions energy: -541.890
where: short stacking energy: -213.630
Base-Backbone interact. energy: -0.713
local terms energy: -200.540582
where:
bonds (distance) C4'-P energy: -37.216
bonds (distance) P-C4' energy: -35.737
flat angles C4'-P-C4' energy: -36.997
flat angles P-C4'-P energy: -34.067
tors. eta vs tors. theta energy: -56.523
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -695.315397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.315397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.427505 (E_RNA)
where:
Base-Base interactions energy: -500.446
where: short stacking energy: -199.055
Base-Backbone interact. energy: -0.307
local terms energy: -194.675104
where:
bonds (distance) C4'-P energy: -33.129
bonds (distance) P-C4' energy: -37.204
flat angles C4'-P-C4' energy: -44.869
flat angles P-C4'-P energy: -30.953
tors. eta vs tors. theta energy: -48.521
Dist. restrs. and SS energy: 0.112 (S_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: 357
Temperature: 1.000000
Total energy: -703.868048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.868048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.935423 (E_RNA)
where:
Base-Base interactions energy: -495.203
where: short stacking energy: -200.795
Base-Backbone interact. energy: -0.046
local terms energy: -208.685732
where:
bonds (distance) C4'-P energy: -35.671
bonds (distance) P-C4' energy: -38.676
flat angles C4'-P-C4' energy: -42.165
flat angles P-C4'-P energy: -32.229
tors. eta vs tors. theta energy: -59.945
Dist. restrs. and SS energy: 0.067 (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: 4
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -668.861463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.861463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.625823 (E_RNA)
where:
Base-Base interactions energy: -476.182
where: short stacking energy: -195.371
Base-Backbone interact. energy: 0.044
local terms energy: -193.488277
where:
bonds (distance) C4'-P energy: -35.992
bonds (distance) P-C4' energy: -34.630
flat angles C4'-P-C4' energy: -38.273
flat angles P-C4'-P energy: -29.048
tors. eta vs tors. theta energy: -55.544
Dist. restrs. and SS energy: 0.764 (S_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: 357
Temperature: 1.100000
Total energy: -665.692021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.692021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.930111 (E_RNA)
where:
Base-Base interactions energy: -481.753
where: short stacking energy: -201.275
Base-Backbone interact. energy: -0.792
local terms energy: -183.385594
where:
bonds (distance) C4'-P energy: -32.346
bonds (distance) P-C4' energy: -28.024
flat angles C4'-P-C4' energy: -40.690
flat angles P-C4'-P energy: -27.033
tors. eta vs tors. theta energy: -55.293
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -649.997667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.997667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.306668 (E_RNA)
where:
Base-Base interactions energy: -454.571
where: short stacking energy: -189.201
Base-Backbone interact. energy: -0.495
local terms energy: -195.240371
where:
bonds (distance) C4'-P energy: -35.473
bonds (distance) P-C4' energy: -38.676
flat angles C4'-P-C4' energy: -43.604
flat angles P-C4'-P energy: -28.619
tors. eta vs tors. theta energy: -48.868
Dist. restrs. and SS energy: 0.309 (S_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: 357
Temperature: 1.200000
Total energy: -653.985085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.985085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.299986 (E_RNA)
where:
Base-Base interactions energy: -462.200
where: short stacking energy: -182.987
Base-Backbone interact. energy: -0.414
local terms energy: -191.685716
where:
bonds (distance) C4'-P energy: -32.280
bonds (distance) P-C4' energy: -39.905
flat angles C4'-P-C4' energy: -44.936
flat angles P-C4'-P energy: -27.191
tors. eta vs tors. theta energy: -47.373
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -638.699581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.699581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.193225 (E_RNA)
where:
Base-Base interactions energy: -463.692
where: short stacking energy: -187.431
Base-Backbone interact. energy: -0.362
local terms energy: -175.139340
where:
bonds (distance) C4'-P energy: -31.541
bonds (distance) P-C4' energy: -36.335
flat angles C4'-P-C4' energy: -33.426
flat angles P-C4'-P energy: -21.226
tors. eta vs tors. theta energy: -52.611
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -633.541433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.541433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.113231 (E_RNA)
where:
Base-Base interactions energy: -456.951
where: short stacking energy: -176.538
Base-Backbone interact. energy: -0.823
local terms energy: -176.339630
where:
bonds (distance) C4'-P energy: -30.106
bonds (distance) P-C4' energy: -34.464
flat angles C4'-P-C4' energy: -38.985
flat angles P-C4'-P energy: -24.362
tors. eta vs tors. theta energy: -48.423
Dist. restrs. and SS energy: 0.572 (S_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: 357
Temperature: 1.350000
Total energy: -609.697260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.697260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.952091 (E_RNA)
where:
Base-Base interactions energy: -440.308
where: short stacking energy: -177.564
Base-Backbone interact. energy: -0.591
local terms energy: -169.052288
where:
bonds (distance) C4'-P energy: -29.423
bonds (distance) P-C4' energy: -37.054
flat angles C4'-P-C4' energy: -36.132
flat angles P-C4'-P energy: -19.984
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 0.255 (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: 3
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -744.724224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.724224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.219356 (E_RNA)
where:
Base-Base interactions energy: -537.005
where: short stacking energy: -210.857
Base-Backbone interact. energy: -0.120
local terms energy: -208.094247
where:
bonds (distance) C4'-P energy: -33.522
bonds (distance) P-C4' energy: -40.797
flat angles C4'-P-C4' energy: -43.519
flat angles P-C4'-P energy: -34.634
tors. eta vs tors. theta energy: -55.622
Dist. restrs. and SS energy: 0.495 (S_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: 358
Temperature: 0.950000
Total energy: -704.745552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.745552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.047629 (E_RNA)
where:
Base-Base interactions energy: -495.189
where: short stacking energy: -205.086
Base-Backbone interact. energy: -0.952
local terms energy: -208.907288
where:
bonds (distance) C4'-P energy: -43.777
bonds (distance) P-C4' energy: -38.657
flat angles C4'-P-C4' energy: -44.418
flat angles P-C4'-P energy: -26.247
tors. eta vs tors. theta energy: -55.809
Dist. restrs. and SS energy: 0.302 (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: 7
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -697.178130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.178130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.239016 (E_RNA)
where:
Base-Base interactions energy: -498.377
where: short stacking energy: -215.844
Base-Backbone interact. energy: -0.005
local terms energy: -199.857035
where:
bonds (distance) C4'-P energy: -32.234
bonds (distance) P-C4' energy: -30.980
flat angles C4'-P-C4' energy: -42.535
flat angles P-C4'-P energy: -30.274
tors. eta vs tors. theta energy: -63.834
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -674.348534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.348534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.507870 (E_RNA)
where:
Base-Base interactions energy: -482.242
where: short stacking energy: -192.544
Base-Backbone interact. energy: -0.435
local terms energy: -191.831018
where:
bonds (distance) C4'-P energy: -34.612
bonds (distance) P-C4' energy: -27.658
flat angles C4'-P-C4' energy: -44.202
flat angles P-C4'-P energy: -31.201
tors. eta vs tors. theta energy: -54.158
Dist. restrs. and SS energy: 0.159 (S_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: 358
Temperature: 1.100000
Total energy: -676.415745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.415745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.089538 (E_RNA)
where:
Base-Base interactions energy: -482.159
where: short stacking energy: -203.926
Base-Backbone interact. energy: -0.187
local terms energy: -194.743921
where:
bonds (distance) C4'-P energy: -32.915
bonds (distance) P-C4' energy: -34.039
flat angles C4'-P-C4' energy: -43.665
flat angles P-C4'-P energy: -26.434
tors. eta vs tors. theta energy: -57.691
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -676.376630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.376630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.637711 (E_RNA)
where:
Base-Base interactions energy: -479.468
where: short stacking energy: -197.061
Base-Backbone interact. energy: -0.374
local terms energy: -196.796246
where:
bonds (distance) C4'-P energy: -34.921
bonds (distance) P-C4' energy: -35.332
flat angles C4'-P-C4' energy: -41.363
flat angles P-C4'-P energy: -29.273
tors. eta vs tors. theta energy: -55.907
Dist. restrs. and SS energy: 0.261 (S_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: 358
Temperature: 1.200000
Total energy: -642.663889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.663889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.710721 (E_RNA)
where:
Base-Base interactions energy: -463.795
where: short stacking energy: -194.297
Base-Backbone interact. energy: -0.686
local terms energy: -179.229595
where:
bonds (distance) C4'-P energy: -28.620
bonds (distance) P-C4' energy: -33.447
flat angles C4'-P-C4' energy: -41.753
flat angles P-C4'-P energy: -27.522
tors. eta vs tors. theta energy: -47.887
Dist. restrs. and SS energy: 1.047 (S_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: 358
Temperature: 1.250000
Total energy: -636.078772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.078772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.625058 (E_RNA)
where:
Base-Base interactions energy: -455.784
where: short stacking energy: -179.345
Base-Backbone interact. energy: -1.479
local terms energy: -179.362729
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -33.558
flat angles C4'-P-C4' energy: -37.345
flat angles P-C4'-P energy: -26.286
tors. eta vs tors. theta energy: -52.304
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -607.967621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.967621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.668561 (E_RNA)
where:
Base-Base interactions energy: -430.258
where: short stacking energy: -166.815
Base-Backbone interact. energy: -0.978
local terms energy: -177.432251
where:
bonds (distance) C4'-P energy: -37.958
bonds (distance) P-C4' energy: -32.078
flat angles C4'-P-C4' energy: -32.772
flat angles P-C4'-P energy: -25.970
tors. eta vs tors. theta energy: -48.654
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -603.015112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.015112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.748380 (E_RNA)
where:
Base-Base interactions energy: -435.117
where: short stacking energy: -173.013
Base-Backbone interact. energy: 6.478
local terms energy: -175.109784
where:
bonds (distance) C4'-P energy: -35.422
bonds (distance) P-C4' energy: -32.692
flat angles C4'-P-C4' energy: -36.056
flat angles P-C4'-P energy: -27.426
tors. eta vs tors. theta energy: -43.514
Dist. restrs. and SS energy: 0.733 (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: 3
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -748.222100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.222100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.476749 (E_RNA)
where:
Base-Base interactions energy: -544.135
where: short stacking energy: -213.598
Base-Backbone interact. energy: -1.767
local terms energy: -202.574506
where:
bonds (distance) C4'-P energy: -36.889
bonds (distance) P-C4' energy: -34.300
flat angles C4'-P-C4' energy: -39.677
flat angles P-C4'-P energy: -32.306
tors. eta vs tors. theta energy: -59.404
Dist. restrs. and SS energy: 0.255 (S_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: 359
Temperature: 0.950000
Total energy: -709.900617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.900617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.217414 (E_RNA)
where:
Base-Base interactions energy: -505.747
where: short stacking energy: -214.355
Base-Backbone interact. energy: -0.110
local terms energy: -204.360713
where:
bonds (distance) C4'-P energy: -35.597
bonds (distance) P-C4' energy: -29.987
flat angles C4'-P-C4' energy: -43.973
flat angles P-C4'-P energy: -29.963
tors. eta vs tors. theta energy: -64.841
Dist. restrs. and SS energy: 0.317 (S_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: 359
Temperature: 1.000000
Total energy: -695.136814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.136814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.534271 (E_RNA)
where:
Base-Base interactions energy: -487.167
where: short stacking energy: -214.635
Base-Backbone interact. energy: 0.306
local terms energy: -208.673067
where:
bonds (distance) C4'-P energy: -29.965
bonds (distance) P-C4' energy: -38.340
flat angles C4'-P-C4' energy: -46.133
flat angles P-C4'-P energy: -31.450
tors. eta vs tors. theta energy: -62.785
Dist. restrs. and SS energy: 0.397 (S_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: 359
Temperature: 1.050000
Total energy: -673.068705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.068705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.150248 (E_RNA)
where:
Base-Base interactions energy: -480.873
where: short stacking energy: -197.262
Base-Backbone interact. energy: -1.607
local terms energy: -190.670487
where:
bonds (distance) C4'-P energy: -28.051
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -43.075
flat angles P-C4'-P energy: -31.649
tors. eta vs tors. theta energy: -57.050
Dist. restrs. and SS energy: 0.082 (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: 10
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -674.448101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.448101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.751139 (E_RNA)
where:
Base-Base interactions energy: -479.644
where: short stacking energy: -194.326
Base-Backbone interact. energy: 2.419
local terms energy: -197.526361
where:
bonds (distance) C4'-P energy: -33.306
bonds (distance) P-C4' energy: -42.529
flat angles C4'-P-C4' energy: -38.046
flat angles P-C4'-P energy: -27.156
tors. eta vs tors. theta energy: -56.489
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -646.463058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.463058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.730747 (E_RNA)
where:
Base-Base interactions energy: -464.855
where: short stacking energy: -194.822
Base-Backbone interact. energy: -0.552
local terms energy: -181.323469
where:
bonds (distance) C4'-P energy: -27.905
bonds (distance) P-C4' energy: -35.235
flat angles C4'-P-C4' energy: -37.161
flat angles P-C4'-P energy: -28.127
tors. eta vs tors. theta energy: -52.897
Dist. restrs. and SS energy: 0.268 (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: 6
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -645.520459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.520459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.677841 (E_RNA)
where:
Base-Base interactions energy: -452.223
where: short stacking energy: -181.582
Base-Backbone interact. energy: -0.314
local terms energy: -193.140327
where:
bonds (distance) C4'-P energy: -27.376
bonds (distance) P-C4' energy: -40.026
flat angles C4'-P-C4' energy: -42.012
flat angles P-C4'-P energy: -32.087
tors. eta vs tors. theta energy: -51.639
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -631.882182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.882182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.499112 (E_RNA)
where:
Base-Base interactions energy: -454.940
where: short stacking energy: -183.340
Base-Backbone interact. energy: -0.161
local terms energy: -177.398496
where:
bonds (distance) C4'-P energy: -32.049
bonds (distance) P-C4' energy: -36.376
flat angles C4'-P-C4' energy: -36.637
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -51.572
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -627.261144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.261144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.582571 (E_RNA)
where:
Base-Base interactions energy: -452.786
where: short stacking energy: -185.577
Base-Backbone interact. energy: -0.419
local terms energy: -175.377200
where:
bonds (distance) C4'-P energy: -32.198
bonds (distance) P-C4' energy: -36.042
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -52.180
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -585.232599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.232599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.979059 (E_RNA)
where:
Base-Base interactions energy: -441.766
where: short stacking energy: -178.871
Base-Backbone interact. energy: -0.736
local terms energy: -143.477628
where:
bonds (distance) C4'-P energy: -20.660
bonds (distance) P-C4' energy: -32.161
flat angles C4'-P-C4' energy: -37.820
flat angles P-C4'-P energy: -9.261
tors. eta vs tors. theta energy: -43.576
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -744.139865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.139865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.104712 (E_RNA)
where:
Base-Base interactions energy: -545.927
where: short stacking energy: -217.172
Base-Backbone interact. energy: 2.957
local terms energy: -203.134887
where:
bonds (distance) C4'-P energy: -32.653
bonds (distance) P-C4' energy: -38.026
flat angles C4'-P-C4' energy: -42.979
flat angles P-C4'-P energy: -33.366
tors. eta vs tors. theta energy: -56.112
Dist. restrs. and SS energy: 1.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -697.740307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.740307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.222620 (E_RNA)
where:
Base-Base interactions energy: -498.103
where: short stacking energy: -213.468
Base-Backbone interact. energy: -0.195
local terms energy: -199.923992
where:
bonds (distance) C4'-P energy: -32.791
bonds (distance) P-C4' energy: -33.476
flat angles C4'-P-C4' energy: -46.634
flat angles P-C4'-P energy: -29.735
tors. eta vs tors. theta energy: -57.287
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -688.071316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.071316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.651124 (E_RNA)
where:
Base-Base interactions energy: -487.543
where: short stacking energy: -210.218
Base-Backbone interact. energy: -0.068
local terms energy: -201.040178
where:
bonds (distance) C4'-P energy: -35.294
bonds (distance) P-C4' energy: -36.340
flat angles C4'-P-C4' energy: -42.003
flat angles P-C4'-P energy: -27.826
tors. eta vs tors. theta energy: -59.577
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -679.998225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.998225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.810883 (E_RNA)
where:
Base-Base interactions energy: -482.269
where: short stacking energy: -203.632
Base-Backbone interact. energy: -0.249
local terms energy: -198.293027
where:
bonds (distance) C4'-P energy: -34.561
bonds (distance) P-C4' energy: -35.141
flat angles C4'-P-C4' energy: -43.370
flat angles P-C4'-P energy: -28.802
tors. eta vs tors. theta energy: -56.419
Dist. restrs. and SS energy: 0.813 (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: 9
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -658.572921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.572921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.185006 (E_RNA)
where:
Base-Base interactions energy: -464.760
where: short stacking energy: -183.674
Base-Backbone interact. energy: -1.433
local terms energy: -192.991891
where:
bonds (distance) C4'-P energy: -32.227
bonds (distance) P-C4' energy: -38.183
flat angles C4'-P-C4' energy: -45.740
flat angles P-C4'-P energy: -25.817
tors. eta vs tors. theta energy: -51.025
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -642.709247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.709247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.040309 (E_RNA)
where:
Base-Base interactions energy: -457.806
where: short stacking energy: -186.466
Base-Backbone interact. energy: -0.285
local terms energy: -184.948877
where:
bonds (distance) C4'-P energy: -31.855
bonds (distance) P-C4' energy: -34.806
flat angles C4'-P-C4' energy: -34.280
flat angles P-C4'-P energy: -34.131
tors. eta vs tors. theta energy: -49.877
Dist. restrs. and SS energy: 0.331 (S_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: 360
Temperature: 1.200000
Total energy: -629.094859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.094859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.357484 (E_RNA)
where:
Base-Base interactions energy: -445.919
where: short stacking energy: -184.858
Base-Backbone interact. energy: -0.321
local terms energy: -183.118031
where:
bonds (distance) C4'-P energy: -30.323
bonds (distance) P-C4' energy: -26.853
flat angles C4'-P-C4' energy: -43.225
flat angles P-C4'-P energy: -32.194
tors. eta vs tors. theta energy: -50.523
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -622.895232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.895232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.726059 (E_RNA)
where:
Base-Base interactions energy: -447.585
where: short stacking energy: -185.031
Base-Backbone interact. energy: -0.017
local terms energy: -176.123544
where:
bonds (distance) C4'-P energy: -33.515
bonds (distance) P-C4' energy: -33.829
flat angles C4'-P-C4' energy: -28.966
flat angles P-C4'-P energy: -26.916
tors. eta vs tors. theta energy: -52.897
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -616.492260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.492260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.958148 (E_RNA)
where:
Base-Base interactions energy: -451.513
where: short stacking energy: -188.992
Base-Backbone interact. energy: -0.366
local terms energy: -165.079564
where:
bonds (distance) C4'-P energy: -34.465
bonds (distance) P-C4' energy: -31.936
flat angles C4'-P-C4' energy: -33.428
flat angles P-C4'-P energy: -15.971
tors. eta vs tors. theta energy: -49.279
Dist. restrs. and SS energy: 0.466 (S_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: 360
Temperature: 1.350000
Total energy: -605.181147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.181147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.536443 (E_RNA)
where:
Base-Base interactions energy: -443.495
where: short stacking energy: -181.754
Base-Backbone interact. energy: -1.817
local terms energy: -161.224259
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -30.549
flat angles C4'-P-C4' energy: -37.288
flat angles P-C4'-P energy: -29.924
tors. eta vs tors. theta energy: -41.852
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -752.672719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.672719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.858612 (E_RNA)
where:
Base-Base interactions energy: -539.718
where: short stacking energy: -210.237
Base-Backbone interact. energy: 1.273
local terms energy: -214.413226
where:
bonds (distance) C4'-P energy: -38.408
bonds (distance) P-C4' energy: -36.352
flat angles C4'-P-C4' energy: -48.360
flat angles P-C4'-P energy: -34.012
tors. eta vs tors. theta energy: -57.282
Dist. restrs. and SS energy: 0.186 (S_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: 361
Temperature: 0.950000
Total energy: -692.339682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.339682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.819486 (E_RNA)
where:
Base-Base interactions energy: -483.800
where: short stacking energy: -208.705
Base-Backbone interact. energy: -0.531
local terms energy: -208.488239
where:
bonds (distance) C4'-P energy: -38.498
bonds (distance) P-C4' energy: -34.966
flat angles C4'-P-C4' energy: -44.274
flat angles P-C4'-P energy: -30.855
tors. eta vs tors. theta energy: -59.895
Dist. restrs. and SS energy: 0.480 (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: 4
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -693.876297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.876297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.221019 (E_RNA)
where:
Base-Base interactions energy: -490.300
where: short stacking energy: -210.383
Base-Backbone interact. energy: -0.576
local terms energy: -203.345285
where:
bonds (distance) C4'-P energy: -36.661
bonds (distance) P-C4' energy: -34.629
flat angles C4'-P-C4' energy: -45.208
flat angles P-C4'-P energy: -28.777
tors. eta vs tors. theta energy: -58.070
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -679.566926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.566926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.012977 (E_RNA)
where:
Base-Base interactions energy: -477.576
where: short stacking energy: -202.817
Base-Backbone interact. energy: -0.078
local terms energy: -202.358974
where:
bonds (distance) C4'-P energy: -38.412
bonds (distance) P-C4' energy: -33.180
flat angles C4'-P-C4' energy: -39.832
flat angles P-C4'-P energy: -33.816
tors. eta vs tors. theta energy: -57.119
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -682.095967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.095967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.182644 (E_RNA)
where:
Base-Base interactions energy: -488.294
where: short stacking energy: -211.324
Base-Backbone interact. energy: 0.074
local terms energy: -193.962146
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -33.405
flat angles C4'-P-C4' energy: -41.372
flat angles P-C4'-P energy: -32.773
tors. eta vs tors. theta energy: -59.731
Dist. restrs. and SS energy: 0.087 (S_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: 361
Temperature: 1.150000
Total energy: -631.447770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.447770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.322537 (E_RNA)
where:
Base-Base interactions energy: -450.020
where: short stacking energy: -193.244
Base-Backbone interact. energy: -0.648
local terms energy: -181.654500
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -35.667
flat angles C4'-P-C4' energy: -40.267
flat angles P-C4'-P energy: -28.486
tors. eta vs tors. theta energy: -53.488
Dist. restrs. and SS energy: 0.875 (S_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: 361
Temperature: 1.200000
Total energy: -631.069103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.069103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.292971 (E_RNA)
where:
Base-Base interactions energy: -451.022
where: short stacking energy: -184.428
Base-Backbone interact. energy: 1.963
local terms energy: -182.234340
where:
bonds (distance) C4'-P energy: -27.647
bonds (distance) P-C4' energy: -34.119
flat angles C4'-P-C4' energy: -42.267
flat angles P-C4'-P energy: -28.017
tors. eta vs tors. theta energy: -50.184
Dist. restrs. and SS energy: 0.224 (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: 2
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -645.310812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.310812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.799332 (E_RNA)
where:
Base-Base interactions energy: -461.690
where: short stacking energy: -199.133
Base-Backbone interact. energy: -0.005
local terms energy: -184.104078
where:
bonds (distance) C4'-P energy: -34.937
bonds (distance) P-C4' energy: -30.151
flat angles C4'-P-C4' energy: -38.871
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -58.352
Dist. restrs. and SS energy: 0.489 (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: 8
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -635.339098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.339098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.732900 (E_RNA)
where:
Base-Base interactions energy: -447.409
where: short stacking energy: -177.809
Base-Backbone interact. energy: -0.041
local terms energy: -188.281968
where:
bonds (distance) C4'-P energy: -32.095
bonds (distance) P-C4' energy: -34.946
flat angles C4'-P-C4' energy: -37.345
flat angles P-C4'-P energy: -26.905
tors. eta vs tors. theta energy: -56.991
Dist. restrs. and SS energy: 0.394 (S_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: 361
Temperature: 1.350000
Total energy: -599.491035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.491035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.060040 (E_RNA)
where:
Base-Base interactions energy: -433.430
where: short stacking energy: -186.218
Base-Backbone interact. energy: 0.844
local terms energy: -167.474240
where:
bonds (distance) C4'-P energy: -32.821
bonds (distance) P-C4' energy: -27.350
flat angles C4'-P-C4' energy: -33.247
flat angles P-C4'-P energy: -30.223
tors. eta vs tors. theta energy: -43.833
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -760.951506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.951506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.304154 (E_RNA)
where:
Base-Base interactions energy: -552.848
where: short stacking energy: -218.963
Base-Backbone interact. energy: -0.154
local terms energy: -208.302544
where:
bonds (distance) C4'-P energy: -30.678
bonds (distance) P-C4' energy: -36.801
flat angles C4'-P-C4' energy: -47.286
flat angles P-C4'-P energy: -34.077
tors. eta vs tors. theta energy: -59.461
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -688.887288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.887288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.075216 (E_RNA)
where:
Base-Base interactions energy: -492.854
where: short stacking energy: -197.453
Base-Backbone interact. energy: -0.294
local terms energy: -195.926648
where:
bonds (distance) C4'-P energy: -32.123
bonds (distance) P-C4' energy: -37.783
flat angles C4'-P-C4' energy: -41.115
flat angles P-C4'-P energy: -32.318
tors. eta vs tors. theta energy: -52.588
Dist. restrs. and SS energy: 0.188 (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: 9
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -691.694364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.694364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.940841 (E_RNA)
where:
Base-Base interactions energy: -495.759
where: short stacking energy: -206.384
Base-Backbone interact. energy: -0.194
local terms energy: -195.988273
where:
bonds (distance) C4'-P energy: -39.165
bonds (distance) P-C4' energy: -32.122
flat angles C4'-P-C4' energy: -41.958
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -57.350
Dist. restrs. and SS energy: 0.246 (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: 4
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -677.529681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.529681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.758835 (E_RNA)
where:
Base-Base interactions energy: -487.736
where: short stacking energy: -204.197
Base-Backbone interact. energy: 0.644
local terms energy: -190.667156
where:
bonds (distance) C4'-P energy: -35.505
bonds (distance) P-C4' energy: -36.491
flat angles C4'-P-C4' energy: -38.002
flat angles P-C4'-P energy: -28.431
tors. eta vs tors. theta energy: -52.238
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -666.592764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.592764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.108799 (E_RNA)
where:
Base-Base interactions energy: -474.285
where: short stacking energy: -195.925
Base-Backbone interact. energy: -0.554
local terms energy: -192.269657
where:
bonds (distance) C4'-P energy: -37.171
bonds (distance) P-C4' energy: -34.467
flat angles C4'-P-C4' energy: -41.798
flat angles P-C4'-P energy: -24.459
tors. eta vs tors. theta energy: -54.375
Dist. restrs. and SS energy: 0.516 (S_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: 362
Temperature: 1.150000
Total energy: -658.640091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.640091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.885281 (E_RNA)
where:
Base-Base interactions energy: -474.534
where: short stacking energy: -193.417
Base-Backbone interact. energy: -0.874
local terms energy: -183.477376
where:
bonds (distance) C4'-P energy: -31.926
bonds (distance) P-C4' energy: -28.859
flat angles C4'-P-C4' energy: -41.384
flat angles P-C4'-P energy: -23.965
tors. eta vs tors. theta energy: -57.344
Dist. restrs. and SS energy: 0.245 (S_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: 362
Temperature: 1.200000
Total energy: -636.750442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.750442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.559296 (E_RNA)
where:
Base-Base interactions energy: -458.127
where: short stacking energy: -186.043
Base-Backbone interact. energy: -0.149
local terms energy: -179.283109
where:
bonds (distance) C4'-P energy: -29.589
bonds (distance) P-C4' energy: -36.876
flat angles C4'-P-C4' energy: -38.119
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -51.046
Dist. restrs. and SS energy: 0.809 (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: 2
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -622.274645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.274645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.463657 (E_RNA)
where:
Base-Base interactions energy: -445.090
where: short stacking energy: -185.680
Base-Backbone interact. energy: 1.586
local terms energy: -178.959652
where:
bonds (distance) C4'-P energy: -30.568
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -42.659
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -52.261
Dist. restrs. and SS energy: 0.189 (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: 8
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -601.124249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.124249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.754052 (E_RNA)
where:
Base-Base interactions energy: -431.462
where: short stacking energy: -167.106
Base-Backbone interact. energy: -1.414
local terms energy: -168.878434
where:
bonds (distance) C4'-P energy: -38.582
bonds (distance) P-C4' energy: -29.755
flat angles C4'-P-C4' energy: -33.162
flat angles P-C4'-P energy: -21.754
tors. eta vs tors. theta energy: -45.626
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -604.490041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.490041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.861842 (E_RNA)
where:
Base-Base interactions energy: -436.423
where: short stacking energy: -177.424
Base-Backbone interact. energy: -0.661
local terms energy: -167.778193
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -31.324
flat angles C4'-P-C4' energy: -38.785
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -46.965
Dist. restrs. and SS energy: 0.372 (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: 3
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -745.441068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.441068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.957761 (E_RNA)
where:
Base-Base interactions energy: -543.468
where: short stacking energy: -216.120
Base-Backbone interact. energy: -1.182
local terms energy: -201.307554
where:
bonds (distance) C4'-P energy: -42.330
bonds (distance) P-C4' energy: -35.453
flat angles C4'-P-C4' energy: -36.427
flat angles P-C4'-P energy: -31.603
tors. eta vs tors. theta energy: -55.494
Dist. restrs. and SS energy: 0.517 (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: 9
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -697.018768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.018768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.322165 (E_RNA)
where:
Base-Base interactions energy: -501.479
where: short stacking energy: -209.822
Base-Backbone interact. energy: -1.283
local terms energy: -194.560547
where:
bonds (distance) C4'-P energy: -37.714
bonds (distance) P-C4' energy: -33.822
flat angles C4'-P-C4' energy: -39.598
flat angles P-C4'-P energy: -27.991
tors. eta vs tors. theta energy: -55.436
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -679.167685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.167685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.629330 (E_RNA)
where:
Base-Base interactions energy: -481.245
where: short stacking energy: -195.608
Base-Backbone interact. energy: -0.794
local terms energy: -197.590863
where:
bonds (distance) C4'-P energy: -35.812
bonds (distance) P-C4' energy: -38.177
flat angles C4'-P-C4' energy: -42.971
flat angles P-C4'-P energy: -28.407
tors. eta vs tors. theta energy: -52.225
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -668.701971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.701971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.544925 (E_RNA)
where:
Base-Base interactions energy: -477.204
where: short stacking energy: -200.908
Base-Backbone interact. energy: -0.675
local terms energy: -191.665083
where:
bonds (distance) C4'-P energy: -27.286
bonds (distance) P-C4' energy: -39.871
flat angles C4'-P-C4' energy: -44.545
flat angles P-C4'-P energy: -22.228
tors. eta vs tors. theta energy: -57.735
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: 5, replica: 7
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -662.533398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.533398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.223292 (E_RNA)
where:
Base-Base interactions energy: -475.481
where: short stacking energy: -199.175
Base-Backbone interact. energy: 0.226
local terms energy: -187.968659
where:
bonds (distance) C4'-P energy: -36.215
bonds (distance) P-C4' energy: -32.645
flat angles C4'-P-C4' energy: -38.057
flat angles P-C4'-P energy: -25.518
tors. eta vs tors. theta energy: -55.534
Dist. restrs. and SS energy: 0.690 (S_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: -653.995156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.995156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.491017 (E_RNA)
where:
Base-Base interactions energy: -469.758
where: short stacking energy: -196.835
Base-Backbone interact. energy: -0.555
local terms energy: -184.177538
where:
bonds (distance) C4'-P energy: -25.749
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -40.351
flat angles P-C4'-P energy: -31.371
tors. eta vs tors. theta energy: -59.762
Dist. restrs. and SS energy: 0.496 (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: 6
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -633.224436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.224436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.929736 (E_RNA)
where:
Base-Base interactions energy: -466.444
where: short stacking energy: -193.641
Base-Backbone interact. energy: 0.918
local terms energy: -168.404241
where:
bonds (distance) C4'-P energy: -23.494
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -39.320
flat angles P-C4'-P energy: -28.192
tors. eta vs tors. theta energy: -48.163
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -645.095779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.095779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.467195 (E_RNA)
where:
Base-Base interactions energy: -461.782
where: short stacking energy: -185.350
Base-Backbone interact. energy: -0.486
local terms energy: -183.199692
where:
bonds (distance) C4'-P energy: -33.280
bonds (distance) P-C4' energy: -33.951
flat angles C4'-P-C4' energy: -39.359
flat angles P-C4'-P energy: -26.769
tors. eta vs tors. theta energy: -49.840
Dist. restrs. and SS energy: 0.371 (S_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: -612.020167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.020167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.764131 (E_RNA)
where:
Base-Base interactions energy: -433.813
where: short stacking energy: -178.597
Base-Backbone interact. energy: -0.155
local terms energy: -178.796058
where:
bonds (distance) C4'-P energy: -34.000
bonds (distance) P-C4' energy: -33.989
flat angles C4'-P-C4' energy: -39.926
flat angles P-C4'-P energy: -22.380
tors. eta vs tors. theta energy: -48.500
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -600.329981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.329981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.301997 (E_RNA)
where:
Base-Base interactions energy: -419.493
where: short stacking energy: -171.374
Base-Backbone interact. energy: 0.861
local terms energy: -182.670183
where:
bonds (distance) C4'-P energy: -34.860
bonds (distance) P-C4' energy: -36.255
flat angles C4'-P-C4' energy: -33.618
flat angles P-C4'-P energy: -26.093
tors. eta vs tors. theta energy: -51.844
Dist. restrs. and SS energy: 0.972 (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: 3
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -739.169671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.169671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.374182 (E_RNA)
where:
Base-Base interactions energy: -535.649
where: short stacking energy: -203.332
Base-Backbone interact. energy: 1.230
local terms energy: -204.955230
where:
bonds (distance) C4'-P energy: -35.723
bonds (distance) P-C4' energy: -38.047
flat angles C4'-P-C4' energy: -44.859
flat angles P-C4'-P energy: -28.587
tors. eta vs tors. theta energy: -57.739
Dist. restrs. and SS energy: 0.205 (S_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: 364
Temperature: 0.950000
Total energy: -699.134223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.134223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.454867 (E_RNA)
where:
Base-Base interactions energy: -485.934
where: short stacking energy: -204.304
Base-Backbone interact. energy: -0.285
local terms energy: -213.235215
where:
bonds (distance) C4'-P energy: -37.069
bonds (distance) P-C4' energy: -38.189
flat angles C4'-P-C4' energy: -46.449
flat angles P-C4'-P energy: -35.853
tors. eta vs tors. theta energy: -55.674
Dist. restrs. and SS energy: 0.321 (S_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: 364
Temperature: 1.000000
Total energy: -694.678383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.678383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.888163 (E_RNA)
where:
Base-Base interactions energy: -482.926
where: short stacking energy: -202.799
Base-Backbone interact. energy: -1.191
local terms energy: -210.772028
where:
bonds (distance) C4'-P energy: -38.259
bonds (distance) P-C4' energy: -39.531
flat angles C4'-P-C4' energy: -42.939
flat angles P-C4'-P energy: -34.032
tors. eta vs tors. theta energy: -56.011
Dist. restrs. and SS energy: 0.210 (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: 5
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -661.997177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.997177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.443782 (E_RNA)
where:
Base-Base interactions energy: -475.311
where: short stacking energy: -191.010
Base-Backbone interact. energy: 2.098
local terms energy: -189.230438
where:
bonds (distance) C4'-P energy: -36.880
bonds (distance) P-C4' energy: -33.907
flat angles C4'-P-C4' energy: -42.227
flat angles P-C4'-P energy: -27.857
tors. eta vs tors. theta energy: -48.360
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -645.172328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.172328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.506267 (E_RNA)
where:
Base-Base interactions energy: -461.695
where: short stacking energy: -187.999
Base-Backbone interact. energy: -0.191
local terms energy: -183.620098
where:
bonds (distance) C4'-P energy: -36.849
bonds (distance) P-C4' energy: -32.511
flat angles C4'-P-C4' energy: -33.939
flat angles P-C4'-P energy: -28.334
tors. eta vs tors. theta energy: -51.987
Dist. restrs. and SS energy: 0.334 (S_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: -658.030808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.030808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.403766 (E_RNA)
where:
Base-Base interactions energy: -466.114
where: short stacking energy: -200.601
Base-Backbone interact. energy: -0.035
local terms energy: -192.253895
where:
bonds (distance) C4'-P energy: -35.970
bonds (distance) P-C4' energy: -30.079
flat angles C4'-P-C4' energy: -40.318
flat angles P-C4'-P energy: -28.751
tors. eta vs tors. theta energy: -57.136
Dist. restrs. and SS energy: 0.373 (S_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: 364
Temperature: 1.200000
Total energy: -629.711311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.711311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.909418 (E_RNA)
where:
Base-Base interactions energy: -466.926
where: short stacking energy: -182.406
Base-Backbone interact. energy: -0.422
local terms energy: -162.561089
where:
bonds (distance) C4'-P energy: -35.057
bonds (distance) P-C4' energy: -30.456
flat angles C4'-P-C4' energy: -35.067
flat angles P-C4'-P energy: -18.385
tors. eta vs tors. theta energy: -43.597
Dist. restrs. and SS energy: 0.198 (S_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: 364
Temperature: 1.250000
Total energy: -630.843045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.843045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.455595 (E_RNA)
where:
Base-Base interactions energy: -457.468
where: short stacking energy: -187.151
Base-Backbone interact. energy: -0.378
local terms energy: -173.609424
where:
bonds (distance) C4'-P energy: -31.217
bonds (distance) P-C4' energy: -27.942
flat angles C4'-P-C4' energy: -37.888
flat angles P-C4'-P energy: -25.513
tors. eta vs tors. theta energy: -51.050
Dist. restrs. and SS energy: 0.613 (S_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: 364
Temperature: 1.300000
Total energy: -597.085629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.085629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.899524 (E_RNA)
where:
Base-Base interactions energy: -434.369
where: short stacking energy: -173.770
Base-Backbone interact. energy: -0.827
local terms energy: -162.703673
where:
bonds (distance) C4'-P energy: -37.151
bonds (distance) P-C4' energy: -24.320
flat angles C4'-P-C4' energy: -28.734
flat angles P-C4'-P energy: -28.171
tors. eta vs tors. theta energy: -44.328
Dist. restrs. and SS energy: 0.814 (S_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: 364
Temperature: 1.350000
Total energy: -585.634332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.634332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.516465 (E_RNA)
where:
Base-Base interactions energy: -422.244
where: short stacking energy: -172.677
Base-Backbone interact. energy: -0.277
local terms energy: -163.995552
where:
bonds (distance) C4'-P energy: -31.165
bonds (distance) P-C4' energy: -33.288
flat angles C4'-P-C4' energy: -29.823
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -47.610
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -752.508032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.508032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.852200 (E_RNA)
where:
Base-Base interactions energy: -538.428
where: short stacking energy: -210.588
Base-Backbone interact. energy: -1.777
local terms energy: -212.646640
where:
bonds (distance) C4'-P energy: -37.079
bonds (distance) P-C4' energy: -41.532
flat angles C4'-P-C4' energy: -40.026
flat angles P-C4'-P energy: -35.179
tors. eta vs tors. theta energy: -58.831
Dist. restrs. and SS energy: 0.344 (S_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: 365
Temperature: 0.950000
Total energy: -699.899682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.899682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.427038 (E_RNA)
where:
Base-Base interactions energy: -498.481
where: short stacking energy: -217.759
Base-Backbone interact. energy: -0.019
local terms energy: -201.926981
where:
bonds (distance) C4'-P energy: -37.641
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -42.974
flat angles P-C4'-P energy: -34.118
tors. eta vs tors. theta energy: -56.928
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -700.217911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.217911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.481553 (E_RNA)
where:
Base-Base interactions energy: -488.562
where: short stacking energy: -207.821
Base-Backbone interact. energy: -1.236
local terms energy: -210.683893
where:
bonds (distance) C4'-P energy: -35.774
bonds (distance) P-C4' energy: -35.829
flat angles C4'-P-C4' energy: -45.172
flat angles P-C4'-P energy: -32.884
tors. eta vs tors. theta energy: -61.025
Dist. restrs. and SS energy: 0.264 (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: 5
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -665.070456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.070456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.368571 (E_RNA)
where:
Base-Base interactions energy: -474.232
where: short stacking energy: -193.342
Base-Backbone interact. energy: -0.593
local terms energy: -190.543085
where:
bonds (distance) C4'-P energy: -34.970
bonds (distance) P-C4' energy: -38.001
flat angles C4'-P-C4' energy: -41.673
flat angles P-C4'-P energy: -28.686
tors. eta vs tors. theta energy: -47.212
Dist. restrs. and SS energy: 0.298 (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: 7
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -661.544190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.544190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.016081 (E_RNA)
where:
Base-Base interactions energy: -471.131
where: short stacking energy: -189.276
Base-Backbone interact. energy: -0.115
local terms energy: -190.770514
where:
bonds (distance) C4'-P energy: -33.299
bonds (distance) P-C4' energy: -37.440
flat angles C4'-P-C4' energy: -38.818
flat angles P-C4'-P energy: -26.533
tors. eta vs tors. theta energy: -54.681
Dist. restrs. and SS energy: 0.472 (S_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: 365
Temperature: 1.150000
Total energy: -673.585478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.585478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.645815 (E_RNA)
where:
Base-Base interactions energy: -479.879
where: short stacking energy: -196.381
Base-Backbone interact. energy: -0.836
local terms energy: -192.930634
where:
bonds (distance) C4'-P energy: -41.033
bonds (distance) P-C4' energy: -34.719
flat angles C4'-P-C4' energy: -38.585
flat angles P-C4'-P energy: -27.177
tors. eta vs tors. theta energy: -51.417
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -632.135299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.135299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.760032 (E_RNA)
where:
Base-Base interactions energy: -464.271
where: short stacking energy: -184.876
Base-Backbone interact. energy: -0.061
local terms energy: -168.428612
where:
bonds (distance) C4'-P energy: -33.888
bonds (distance) P-C4' energy: -22.889
flat angles C4'-P-C4' energy: -41.360
flat angles P-C4'-P energy: -19.188
tors. eta vs tors. theta energy: -51.104
Dist. restrs. and SS energy: 0.625 (S_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: 365
Temperature: 1.250000
Total energy: -620.945313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.945313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.269025 (E_RNA)
where:
Base-Base interactions energy: -449.047
where: short stacking energy: -184.620
Base-Backbone interact. energy: -0.622
local terms energy: -171.600853
where:
bonds (distance) C4'-P energy: -28.786
bonds (distance) P-C4' energy: -32.657
flat angles C4'-P-C4' energy: -33.311
flat angles P-C4'-P energy: -27.253
tors. eta vs tors. theta energy: -49.594
Dist. restrs. and SS energy: 0.324 (S_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: 365
Temperature: 1.300000
Total energy: -619.481307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.481307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.826868 (E_RNA)
where:
Base-Base interactions energy: -435.526
where: short stacking energy: -175.560
Base-Backbone interact. energy: -0.506
local terms energy: -183.794391
where:
bonds (distance) C4'-P energy: -34.809
bonds (distance) P-C4' energy: -36.131
flat angles C4'-P-C4' energy: -36.379
flat angles P-C4'-P energy: -20.840
tors. eta vs tors. theta energy: -55.635
Dist. restrs. and SS energy: 0.346 (S_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: 365
Temperature: 1.350000
Total energy: -603.052391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.052391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.693404 (E_RNA)
where:
Base-Base interactions energy: -440.668
where: short stacking energy: -180.276
Base-Backbone interact. energy: -0.857
local terms energy: -162.167898
where:
bonds (distance) C4'-P energy: -23.670
bonds (distance) P-C4' energy: -33.858
flat angles C4'-P-C4' energy: -34.869
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -49.220
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -747.276573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.276573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.476811 (E_RNA)
where:
Base-Base interactions energy: -544.187
where: short stacking energy: -213.913
Base-Backbone interact. energy: -0.675
local terms energy: -202.614844
where:
bonds (distance) C4'-P energy: -36.503
bonds (distance) P-C4' energy: -34.700
flat angles C4'-P-C4' energy: -41.997
flat angles P-C4'-P energy: -32.198
tors. eta vs tors. theta energy: -57.217
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -703.486056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.486056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.568654 (E_RNA)
where:
Base-Base interactions energy: -499.568
where: short stacking energy: -210.899
Base-Backbone interact. energy: 0.282
local terms energy: -204.282638
where:
bonds (distance) C4'-P energy: -36.758
bonds (distance) P-C4' energy: -39.511
flat angles C4'-P-C4' energy: -41.249
flat angles P-C4'-P energy: -28.590
tors. eta vs tors. theta energy: -58.174
Dist. restrs. and SS energy: 0.083 (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: 5
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -672.943015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.943015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.120391 (E_RNA)
where:
Base-Base interactions energy: -476.362
where: short stacking energy: -199.203
Base-Backbone interact. energy: -0.860
local terms energy: -195.898135
where:
bonds (distance) C4'-P energy: -37.850
bonds (distance) P-C4' energy: -33.043
flat angles C4'-P-C4' energy: -39.840
flat angles P-C4'-P energy: -30.505
tors. eta vs tors. theta energy: -54.660
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -671.791805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.791805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.068568 (E_RNA)
where:
Base-Base interactions energy: -479.861
where: short stacking energy: -192.689
Base-Backbone interact. energy: -0.718
local terms energy: -191.489384
where:
bonds (distance) C4'-P energy: -35.972
bonds (distance) P-C4' energy: -38.367
flat angles C4'-P-C4' energy: -35.574
flat angles P-C4'-P energy: -28.461
tors. eta vs tors. theta energy: -53.115
Dist. restrs. and SS energy: 0.277 (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: 8
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -656.899608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.899608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.226639 (E_RNA)
where:
Base-Base interactions energy: -465.932
where: short stacking energy: -200.261
Base-Backbone interact. energy: -1.554
local terms energy: -189.740184
where:
bonds (distance) C4'-P energy: -31.628
bonds (distance) P-C4' energy: -33.103
flat angles C4'-P-C4' energy: -41.728
flat angles P-C4'-P energy: -30.436
tors. eta vs tors. theta energy: -52.847
Dist. restrs. and SS energy: 0.327 (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: 366
Temperature: 1.150000
Total energy: -671.324162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.324162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.961311 (E_RNA)
where:
Base-Base interactions energy: -469.754
where: short stacking energy: -186.224
Base-Backbone interact. energy: -0.213
local terms energy: -201.994565
where:
bonds (distance) C4'-P energy: -36.391
bonds (distance) P-C4' energy: -33.416
flat angles C4'-P-C4' energy: -42.476
flat angles P-C4'-P energy: -32.929
tors. eta vs tors. theta energy: -56.783
Dist. restrs. and SS energy: 0.637 (S_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: 366
Temperature: 1.200000
Total energy: -646.307595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.307595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.880962 (E_RNA)
where:
Base-Base interactions energy: -466.907
where: short stacking energy: -187.240
Base-Backbone interact. energy: -0.633
local terms energy: -179.341490
where:
bonds (distance) C4'-P energy: -32.795
bonds (distance) P-C4' energy: -34.786
flat angles C4'-P-C4' energy: -41.347
flat angles P-C4'-P energy: -22.242
tors. eta vs tors. theta energy: -48.172
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -624.063044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.063044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.277752 (E_RNA)
where:
Base-Base interactions energy: -460.490
where: short stacking energy: -174.926
Base-Backbone interact. energy: 2.372
local terms energy: -166.159907
where:
bonds (distance) C4'-P energy: -19.145
bonds (distance) P-C4' energy: -34.470
flat angles C4'-P-C4' energy: -35.520
flat angles P-C4'-P energy: -29.611
tors. eta vs tors. theta energy: -47.415
Dist. restrs. and SS energy: 0.215 (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: 1
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -594.307337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.307337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.849224 (E_RNA)
where:
Base-Base interactions energy: -426.179
where: short stacking energy: -177.319
Base-Backbone interact. energy: -0.172
local terms energy: -169.498402
where:
bonds (distance) C4'-P energy: -29.307
bonds (distance) P-C4' energy: -37.116
flat angles C4'-P-C4' energy: -35.551
flat angles P-C4'-P energy: -20.556
tors. eta vs tors. theta energy: -46.969
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -604.312190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.312190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.220347 (E_RNA)
where:
Base-Base interactions energy: -440.207
where: short stacking energy: -174.263
Base-Backbone interact. energy: -0.294
local terms energy: -164.718879
where:
bonds (distance) C4'-P energy: -29.333
bonds (distance) P-C4' energy: -28.411
flat angles C4'-P-C4' energy: -31.029
flat angles P-C4'-P energy: -22.887
tors. eta vs tors. theta energy: -53.058
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -753.041943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.041943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.292583 (E_RNA)
where:
Base-Base interactions energy: -539.203
where: short stacking energy: -214.726
Base-Backbone interact. energy: -1.460
local terms energy: -212.629718
where:
bonds (distance) C4'-P energy: -35.556
bonds (distance) P-C4' energy: -40.833
flat angles C4'-P-C4' energy: -42.580
flat angles P-C4'-P energy: -33.101
tors. eta vs tors. theta energy: -60.560
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -683.270337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.270337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.701410 (E_RNA)
where:
Base-Base interactions energy: -494.583
where: short stacking energy: -207.195
Base-Backbone interact. energy: -1.458
local terms energy: -187.660273
where:
bonds (distance) C4'-P energy: -32.802
bonds (distance) P-C4' energy: -33.582
flat angles C4'-P-C4' energy: -34.741
flat angles P-C4'-P energy: -29.923
tors. eta vs tors. theta energy: -56.614
Dist. restrs. and SS energy: 0.431 (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: 5
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -670.184395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.184395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.646789 (E_RNA)
where:
Base-Base interactions energy: -487.481
where: short stacking energy: -199.764
Base-Backbone interact. energy: -0.478
local terms energy: -182.687549
where:
bonds (distance) C4'-P energy: -23.085
bonds (distance) P-C4' energy: -37.919
flat angles C4'-P-C4' energy: -39.290
flat angles P-C4'-P energy: -27.486
tors. eta vs tors. theta energy: -54.907
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -665.024418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.024418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.248714 (E_RNA)
where:
Base-Base interactions energy: -470.614
where: short stacking energy: -195.318
Base-Backbone interact. energy: -0.675
local terms energy: -193.959714
where:
bonds (distance) C4'-P energy: -39.812
bonds (distance) P-C4' energy: -34.759
flat angles C4'-P-C4' energy: -37.628
flat angles P-C4'-P energy: -33.735
tors. eta vs tors. theta energy: -48.025
Dist. restrs. and SS energy: 0.224 (S_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: 367
Temperature: 1.100000
Total energy: -654.461778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.461778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.933499 (E_RNA)
where:
Base-Base interactions energy: -474.405
where: short stacking energy: -201.823
Base-Backbone interact. energy: -0.544
local terms energy: -179.983958
where:
bonds (distance) C4'-P energy: -22.560
bonds (distance) P-C4' energy: -35.505
flat angles C4'-P-C4' energy: -40.211
flat angles P-C4'-P energy: -29.561
tors. eta vs tors. theta energy: -52.148
Dist. restrs. and SS energy: 0.472 (S_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: 367
Temperature: 1.150000
Total energy: -663.507838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.507838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.979274 (E_RNA)
where:
Base-Base interactions energy: -458.480
where: short stacking energy: -188.892
Base-Backbone interact. energy: -0.514
local terms energy: -204.985115
where:
bonds (distance) C4'-P energy: -35.660
bonds (distance) P-C4' energy: -36.151
flat angles C4'-P-C4' energy: -43.747
flat angles P-C4'-P energy: -33.774
tors. eta vs tors. theta energy: -55.653
Dist. restrs. and SS energy: 0.471 (S_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: 367
Temperature: 1.200000
Total energy: -632.828331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.828331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.191246 (E_RNA)
where:
Base-Base interactions energy: -467.593
where: short stacking energy: -190.743
Base-Backbone interact. energy: -0.209
local terms energy: -165.389619
where:
bonds (distance) C4'-P energy: -21.542
bonds (distance) P-C4' energy: -24.659
flat angles C4'-P-C4' energy: -37.912
flat angles P-C4'-P energy: -32.810
tors. eta vs tors. theta energy: -48.468
Dist. restrs. and SS energy: 0.363 (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: 10
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -638.795191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.795191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.197465 (E_RNA)
where:
Base-Base interactions energy: -466.270
where: short stacking energy: -187.279
Base-Backbone interact. energy: -0.588
local terms energy: -172.338837
where:
bonds (distance) C4'-P energy: -20.515
bonds (distance) P-C4' energy: -35.594
flat angles C4'-P-C4' energy: -39.866
flat angles P-C4'-P energy: -23.655
tors. eta vs tors. theta energy: -52.709
Dist. restrs. and SS energy: 0.402 (S_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: 367
Temperature: 1.300000
Total energy: -606.542004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.542004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.709810 (E_RNA)
where:
Base-Base interactions energy: -444.213
where: short stacking energy: -176.357
Base-Backbone interact. energy: -0.285
local terms energy: -163.212344
where:
bonds (distance) C4'-P energy: -24.829
bonds (distance) P-C4' energy: -32.024
flat angles C4'-P-C4' energy: -36.557
flat angles P-C4'-P energy: -27.303
tors. eta vs tors. theta energy: -42.500
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: 10, replica: 2
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -621.551393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.551393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.160064 (E_RNA)
where:
Base-Base interactions energy: -455.248
where: short stacking energy: -189.978
Base-Backbone interact. energy: -0.516
local terms energy: -166.395931
where:
bonds (distance) C4'-P energy: -31.360
bonds (distance) P-C4' energy: -32.833
flat angles C4'-P-C4' energy: -36.555
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -45.349
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -747.228409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.228409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.662018 (E_RNA)
where:
Base-Base interactions energy: -542.255
where: short stacking energy: -212.525
Base-Backbone interact. energy: -0.509
local terms energy: -205.897880
where:
bonds (distance) C4'-P energy: -41.467
bonds (distance) P-C4' energy: -39.623
flat angles C4'-P-C4' energy: -39.681
flat angles P-C4'-P energy: -31.185
tors. eta vs tors. theta energy: -53.941
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -695.468414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.468414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.658951 (E_RNA)
where:
Base-Base interactions energy: -498.812
where: short stacking energy: -203.617
Base-Backbone interact. energy: -0.744
local terms energy: -196.102677
where:
bonds (distance) C4'-P energy: -38.495
bonds (distance) P-C4' energy: -33.333
flat angles C4'-P-C4' energy: -42.174
flat angles P-C4'-P energy: -23.369
tors. eta vs tors. theta energy: -58.731
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -690.923673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.923673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.593322 (E_RNA)
where:
Base-Base interactions energy: -489.425
where: short stacking energy: -205.390
Base-Backbone interact. energy: -0.086
local terms energy: -202.082623
where:
bonds (distance) C4'-P energy: -36.027
bonds (distance) P-C4' energy: -34.027
flat angles C4'-P-C4' energy: -44.843
flat angles P-C4'-P energy: -31.137
tors. eta vs tors. theta energy: -56.048
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -684.618830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.618830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.069136 (E_RNA)
where:
Base-Base interactions energy: -494.731
where: short stacking energy: -210.468
Base-Backbone interact. energy: -1.311
local terms energy: -189.026590
where:
bonds (distance) C4'-P energy: -30.898
bonds (distance) P-C4' energy: -31.952
flat angles C4'-P-C4' energy: -42.166
flat angles P-C4'-P energy: -30.590
tors. eta vs tors. theta energy: -53.420
Dist. restrs. and SS energy: 0.450 (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: 7
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -675.459771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.459771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.981317 (E_RNA)
where:
Base-Base interactions energy: -473.886
where: short stacking energy: -198.479
Base-Backbone interact. energy: 0.472
local terms energy: -202.567893
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -41.948
flat angles C4'-P-C4' energy: -43.694
flat angles P-C4'-P energy: -32.980
tors. eta vs tors. theta energy: -54.187
Dist. restrs. and SS energy: 0.522 (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: 9
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -661.545073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.545073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.800551 (E_RNA)
where:
Base-Base interactions energy: -481.952
where: short stacking energy: -197.679
Base-Backbone interact. energy: -0.268
local terms energy: -179.580194
where:
bonds (distance) C4'-P energy: -28.958
bonds (distance) P-C4' energy: -35.351
flat angles C4'-P-C4' energy: -39.910
flat angles P-C4'-P energy: -26.527
tors. eta vs tors. theta energy: -48.835
Dist. restrs. and SS energy: 0.255 (S_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: 368
Temperature: 1.200000
Total energy: -632.499911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.499911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.989912 (E_RNA)
where:
Base-Base interactions energy: -450.511
where: short stacking energy: -174.297
Base-Backbone interact. energy: -0.287
local terms energy: -182.191850
where:
bonds (distance) C4'-P energy: -32.144
bonds (distance) P-C4' energy: -36.577
flat angles C4'-P-C4' energy: -41.370
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -48.529
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -624.910483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.910483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.750312 (E_RNA)
where:
Base-Base interactions energy: -435.953
where: short stacking energy: -179.316
Base-Backbone interact. energy: -0.891
local terms energy: -188.906311
where:
bonds (distance) C4'-P energy: -36.120
bonds (distance) P-C4' energy: -34.532
flat angles C4'-P-C4' energy: -38.417
flat angles P-C4'-P energy: -28.701
tors. eta vs tors. theta energy: -51.136
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: 9, replica: 1
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -616.597873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.597873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.253013 (E_RNA)
where:
Base-Base interactions energy: -436.640
where: short stacking energy: -171.636
Base-Backbone interact. energy: -0.192
local terms energy: -181.420939
where:
bonds (distance) C4'-P energy: -36.083
bonds (distance) P-C4' energy: -34.817
flat angles C4'-P-C4' energy: -33.727
flat angles P-C4'-P energy: -26.513
tors. eta vs tors. theta energy: -50.281
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: 10, replica: 2
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -603.842381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.842381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.005845 (E_RNA)
where:
Base-Base interactions energy: -442.355
where: short stacking energy: -177.933
Base-Backbone interact. energy: -0.412
local terms energy: -161.239147
where:
bonds (distance) C4'-P energy: -30.923
bonds (distance) P-C4' energy: -32.280
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -22.667
tors. eta vs tors. theta energy: -43.935
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -745.813675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.813675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.202620 (E_RNA)
where:
Base-Base interactions energy: -545.684
where: short stacking energy: -212.437
Base-Backbone interact. energy: 2.410
local terms energy: -203.928527
where:
bonds (distance) C4'-P energy: -34.377
bonds (distance) P-C4' energy: -39.754
flat angles C4'-P-C4' energy: -44.988
flat angles P-C4'-P energy: -30.111
tors. eta vs tors. theta energy: -54.698
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -695.055180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.055180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.088948 (E_RNA)
where:
Base-Base interactions energy: -493.241
where: short stacking energy: -200.598
Base-Backbone interact. energy: -0.516
local terms energy: -201.332566
where:
bonds (distance) C4'-P energy: -33.068
bonds (distance) P-C4' energy: -36.960
flat angles C4'-P-C4' energy: -45.511
flat angles P-C4'-P energy: -32.144
tors. eta vs tors. theta energy: -53.650
Dist. restrs. and SS energy: 0.034 (S_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: 369
Temperature: 1.000000
Total energy: -699.032992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.032992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.328597 (E_RNA)
where:
Base-Base interactions energy: -488.982
where: short stacking energy: -211.310
Base-Backbone interact. energy: -0.794
local terms energy: -209.552881
where:
bonds (distance) C4'-P energy: -38.105
bonds (distance) P-C4' energy: -36.649
flat angles C4'-P-C4' energy: -44.924
flat angles P-C4'-P energy: -31.077
tors. eta vs tors. theta energy: -58.797
Dist. restrs. and SS energy: 0.296 (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: 7
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -679.596889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.596889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.051981 (E_RNA)
where:
Base-Base interactions energy: -483.929
where: short stacking energy: -212.985
Base-Backbone interact. energy: -0.002
local terms energy: -196.121100
where:
bonds (distance) C4'-P energy: -32.864
bonds (distance) P-C4' energy: -37.960
flat angles C4'-P-C4' energy: -38.662
flat angles P-C4'-P energy: -26.338
tors. eta vs tors. theta energy: -60.297
Dist. restrs. and SS energy: 0.455 (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: 5
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -680.331609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.331609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.463530 (E_RNA)
where:
Base-Base interactions energy: -486.480
where: short stacking energy: -203.950
Base-Backbone interact. energy: -0.633
local terms energy: -193.350788
where:
bonds (distance) C4'-P energy: -31.791
bonds (distance) P-C4' energy: -39.831
flat angles C4'-P-C4' energy: -38.995
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -57.640
Dist. restrs. and SS energy: 0.132 (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: 10
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -636.376328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.376328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.213682 (E_RNA)
where:
Base-Base interactions energy: -447.005
where: short stacking energy: -182.057
Base-Backbone interact. energy: -0.760
local terms energy: -189.448866
where:
bonds (distance) C4'-P energy: -36.416
bonds (distance) P-C4' energy: -36.671
flat angles C4'-P-C4' energy: -40.641
flat angles P-C4'-P energy: -25.053
tors. eta vs tors. theta energy: -50.668
Dist. restrs. and SS energy: 0.837 (S_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: 369
Temperature: 1.200000
Total energy: -622.449877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.449877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.269616 (E_RNA)
where:
Base-Base interactions energy: -448.028
where: short stacking energy: -187.645
Base-Backbone interact. energy: -0.196
local terms energy: -175.045746
where:
bonds (distance) C4'-P energy: -28.098
bonds (distance) P-C4' energy: -40.041
flat angles C4'-P-C4' energy: -33.161
flat angles P-C4'-P energy: -26.145
tors. eta vs tors. theta energy: -47.601
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -595.895786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.895786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.218834 (E_RNA)
where:
Base-Base interactions energy: -430.334
where: short stacking energy: -167.316
Base-Backbone interact. energy: 0.424
local terms energy: -166.308120
where:
bonds (distance) C4'-P energy: -31.409
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -34.081
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -49.555
Dist. restrs. and SS energy: 0.323 (S_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: 369
Temperature: 1.300000
Total energy: -608.567014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.567014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.200916 (E_RNA)
where:
Base-Base interactions energy: -440.004
where: short stacking energy: -179.167
Base-Backbone interact. energy: 0.276
local terms energy: -169.472138
where:
bonds (distance) C4'-P energy: -33.910
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -30.612
flat angles P-C4'-P energy: -27.666
tors. eta vs tors. theta energy: -50.764
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -600.368017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.368017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.603573 (E_RNA)
where:
Base-Base interactions energy: -444.697
where: short stacking energy: -171.333
Base-Backbone interact. energy: 2.342
local terms energy: -158.247958
where:
bonds (distance) C4'-P energy: -10.081
bonds (distance) P-C4' energy: -30.287
flat angles C4'-P-C4' energy: -37.803
flat angles P-C4'-P energy: -28.683
tors. eta vs tors. theta energy: -51.393
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -744.740574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.740574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.951299 (E_RNA)
where:
Base-Base interactions energy: -540.056
where: short stacking energy: -202.865
Base-Backbone interact. energy: -1.015
local terms energy: -204.880692
where:
bonds (distance) C4'-P energy: -34.163
bonds (distance) P-C4' energy: -39.366
flat angles C4'-P-C4' energy: -41.833
flat angles P-C4'-P energy: -32.834
tors. eta vs tors. theta energy: -56.684
Dist. restrs. and SS energy: 1.211 (S_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: 370
Temperature: 0.950000
Total energy: -708.196944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.196944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.839514 (E_RNA)
where:
Base-Base interactions energy: -484.921
where: short stacking energy: -206.390
Base-Backbone interact. energy: -0.289
local terms energy: -223.629536
where:
bonds (distance) C4'-P energy: -42.274
bonds (distance) P-C4' energy: -41.895
flat angles C4'-P-C4' energy: -44.844
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -59.341
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -687.184607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.184607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.845421 (E_RNA)
where:
Base-Base interactions energy: -478.112
where: short stacking energy: -203.113
Base-Backbone interact. energy: -0.616
local terms energy: -209.117876
where:
bonds (distance) C4'-P energy: -42.585
bonds (distance) P-C4' energy: -44.778
flat angles C4'-P-C4' energy: -41.371
flat angles P-C4'-P energy: -28.866
tors. eta vs tors. theta energy: -51.517
Dist. restrs. and SS energy: 0.661 (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: 7
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -687.267838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.267838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.576023 (E_RNA)
where:
Base-Base interactions energy: -489.727
where: short stacking energy: -206.064
Base-Backbone interact. energy: -0.199
local terms energy: -197.650013
where:
bonds (distance) C4'-P energy: -33.078
bonds (distance) P-C4' energy: -29.820
flat angles C4'-P-C4' energy: -42.223
flat angles P-C4'-P energy: -32.917
tors. eta vs tors. theta energy: -59.613
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -675.410751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.410751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.011501 (E_RNA)
where:
Base-Base interactions energy: -483.533
where: short stacking energy: -189.245
Base-Backbone interact. energy: -1.154
local terms energy: -191.323850
where:
bonds (distance) C4'-P energy: -31.294
bonds (distance) P-C4' energy: -35.504
flat angles C4'-P-C4' energy: -39.430
flat angles P-C4'-P energy: -33.217
tors. eta vs tors. theta energy: -51.879
Dist. restrs. and SS energy: 0.601 (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: 5
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -650.483159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.483159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.916580 (E_RNA)
where:
Base-Base interactions energy: -470.543
where: short stacking energy: -194.398
Base-Backbone interact. energy: -0.597
local terms energy: -179.776955
where:
bonds (distance) C4'-P energy: -34.942
bonds (distance) P-C4' energy: -30.076
flat angles C4'-P-C4' energy: -34.798
flat angles P-C4'-P energy: -28.557
tors. eta vs tors. theta energy: -51.404
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -640.859372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.859372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.250546 (E_RNA)
where:
Base-Base interactions energy: -473.183
where: short stacking energy: -193.499
Base-Backbone interact. energy: -0.624
local terms energy: -167.443778
where:
bonds (distance) C4'-P energy: -27.492
bonds (distance) P-C4' energy: -35.833
flat angles C4'-P-C4' energy: -36.869
flat angles P-C4'-P energy: -14.154
tors. eta vs tors. theta energy: -53.094
Dist. restrs. and SS energy: 0.391 (S_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: -620.143546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.143546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.890045 (E_RNA)
where:
Base-Base interactions energy: -449.781
where: short stacking energy: -192.627
Base-Backbone interact. energy: 3.167
local terms energy: -174.276221
where:
bonds (distance) C4'-P energy: -32.728
bonds (distance) P-C4' energy: -29.486
flat angles C4'-P-C4' energy: -39.836
flat angles P-C4'-P energy: -19.621
tors. eta vs tors. theta energy: -52.606
Dist. restrs. and SS energy: 0.746 (S_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: -625.600816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.600816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.821222 (E_RNA)
where:
Base-Base interactions energy: -444.097
where: short stacking energy: -186.296
Base-Backbone interact. energy: -0.168
local terms energy: -182.555822
where:
bonds (distance) C4'-P energy: -32.504
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -41.255
flat angles P-C4'-P energy: -29.927
tors. eta vs tors. theta energy: -52.139
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -604.542404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.542404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.510827 (E_RNA)
where:
Base-Base interactions energy: -449.329
where: short stacking energy: -185.675
Base-Backbone interact. energy: 0.840
local terms energy: -157.021452
where:
bonds (distance) C4'-P energy: -29.669
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -37.841
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -43.110
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -748.073348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.073348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.673803 (E_RNA)
where:
Base-Base interactions energy: -543.036
where: short stacking energy: -209.643
Base-Backbone interact. energy: 4.224
local terms energy: -210.861412
where:
bonds (distance) C4'-P energy: -34.146
bonds (distance) P-C4' energy: -43.511
flat angles C4'-P-C4' energy: -44.976
flat angles P-C4'-P energy: -31.536
tors. eta vs tors. theta energy: -56.692
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -699.448383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.448383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.589634 (E_RNA)
where:
Base-Base interactions energy: -489.462
where: short stacking energy: -207.317
Base-Backbone interact. energy: -0.080
local terms energy: -210.047810
where:
bonds (distance) C4'-P energy: -37.797
bonds (distance) P-C4' energy: -35.977
flat angles C4'-P-C4' energy: -43.490
flat angles P-C4'-P energy: -34.420
tors. eta vs tors. theta energy: -58.364
Dist. restrs. and SS energy: 0.141 (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: 8
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -678.500609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.500609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.824427 (E_RNA)
where:
Base-Base interactions energy: -482.644
where: short stacking energy: -204.624
Base-Backbone interact. energy: -1.159
local terms energy: -195.021270
where:
bonds (distance) C4'-P energy: -32.916
bonds (distance) P-C4' energy: -34.159
flat angles C4'-P-C4' energy: -43.784
flat angles P-C4'-P energy: -29.611
tors. eta vs tors. theta energy: -54.551
Dist. restrs. and SS energy: 0.324 (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: 7
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -679.991915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.991915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.350149 (E_RNA)
where:
Base-Base interactions energy: -482.609
where: short stacking energy: -200.400
Base-Backbone interact. energy: -0.202
local terms energy: -197.539079
where:
bonds (distance) C4'-P energy: -36.179
bonds (distance) P-C4' energy: -34.010
flat angles C4'-P-C4' energy: -40.801
flat angles P-C4'-P energy: -30.306
tors. eta vs tors. theta energy: -56.242
Dist. restrs. and SS energy: 0.358 (S_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: 371
Temperature: 1.100000
Total energy: -667.200060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.200060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.488416 (E_RNA)
where:
Base-Base interactions energy: -477.990
where: short stacking energy: -199.214
Base-Backbone interact. energy: -0.100
local terms energy: -189.398434
where:
bonds (distance) C4'-P energy: -29.040
bonds (distance) P-C4' energy: -37.312
flat angles C4'-P-C4' energy: -38.255
flat angles P-C4'-P energy: -34.177
tors. eta vs tors. theta energy: -50.613
Dist. restrs. and SS energy: 0.288 (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: 9
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -651.664418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.664418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.095643 (E_RNA)
where:
Base-Base interactions energy: -487.112
where: short stacking energy: -202.883
Base-Backbone interact. energy: -0.229
local terms energy: -164.755343
where:
bonds (distance) C4'-P energy: -25.409
bonds (distance) P-C4' energy: -24.622
flat angles C4'-P-C4' energy: -36.129
flat angles P-C4'-P energy: -24.537
tors. eta vs tors. theta energy: -54.057
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -643.678763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.678763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.401963 (E_RNA)
where:
Base-Base interactions energy: -466.000
where: short stacking energy: -192.711
Base-Backbone interact. energy: -0.424
local terms energy: -177.978202
where:
bonds (distance) C4'-P energy: -33.560
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -43.675
flat angles P-C4'-P energy: -25.811
tors. eta vs tors. theta energy: -45.660
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -623.208305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.208305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.669126 (E_RNA)
where:
Base-Base interactions energy: -447.178
where: short stacking energy: -178.888
Base-Backbone interact. energy: -0.367
local terms energy: -176.123604
where:
bonds (distance) C4'-P energy: -33.791
bonds (distance) P-C4' energy: -37.438
flat angles C4'-P-C4' energy: -36.226
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -45.217
Dist. restrs. and SS energy: 0.461 (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: 1
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -603.125107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.125107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.504707 (E_RNA)
where:
Base-Base interactions energy: -433.597
where: short stacking energy: -184.136
Base-Backbone interact. energy: -1.041
local terms energy: -171.867107
where:
bonds (distance) C4'-P energy: -29.116
bonds (distance) P-C4' energy: -34.351
flat angles C4'-P-C4' energy: -34.701
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -52.413
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: 10, replica: 6
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -595.540304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.540304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.821804 (E_RNA)
where:
Base-Base interactions energy: -430.166
where: short stacking energy: -176.683
Base-Backbone interact. energy: 0.021
local terms energy: -165.677499
where:
bonds (distance) C4'-P energy: -30.177
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -36.021
flat angles P-C4'-P energy: -27.407
tors. eta vs tors. theta energy: -45.691
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -741.315514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.315514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.156271 (E_RNA)
where:
Base-Base interactions energy: -535.327
where: short stacking energy: -210.551
Base-Backbone interact. energy: 1.115
local terms energy: -207.943467
where:
bonds (distance) C4'-P energy: -44.585
bonds (distance) P-C4' energy: -35.467
flat angles C4'-P-C4' energy: -39.623
flat angles P-C4'-P energy: -32.517
tors. eta vs tors. theta energy: -55.752
Dist. restrs. and SS energy: 0.841 (S_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: 372
Temperature: 0.950000
Total energy: -680.781790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.781790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.046608 (E_RNA)
where:
Base-Base interactions energy: -485.167
where: short stacking energy: -212.196
Base-Backbone interact. energy: -0.627
local terms energy: -195.252592
where:
bonds (distance) C4'-P energy: -32.740
bonds (distance) P-C4' energy: -35.366
flat angles C4'-P-C4' energy: -42.675
flat angles P-C4'-P energy: -26.897
tors. eta vs tors. theta energy: -57.574
Dist. restrs. and SS energy: 0.265 (S_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: -691.690837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.690837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.037408 (E_RNA)
where:
Base-Base interactions energy: -477.021
where: short stacking energy: -203.339
Base-Backbone interact. energy: -0.605
local terms energy: -214.411344
where:
bonds (distance) C4'-P energy: -35.793
bonds (distance) P-C4' energy: -43.440
flat angles C4'-P-C4' energy: -39.800
flat angles P-C4'-P energy: -31.738
tors. eta vs tors. theta energy: -63.641
Dist. restrs. and SS energy: 0.347 (S_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: 372
Temperature: 1.050000
Total energy: -688.743756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.743756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.955977 (E_RNA)
where:
Base-Base interactions energy: -481.529
where: short stacking energy: -203.530
Base-Backbone interact. energy: -1.247
local terms energy: -206.180191
where:
bonds (distance) C4'-P energy: -33.202
bonds (distance) P-C4' energy: -35.679
flat angles C4'-P-C4' energy: -46.989
flat angles P-C4'-P energy: -32.788
tors. eta vs tors. theta energy: -57.522
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -666.406946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.406946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.091599 (E_RNA)
where:
Base-Base interactions energy: -467.182
where: short stacking energy: -189.742
Base-Backbone interact. energy: 1.535
local terms energy: -201.445401
where:
bonds (distance) C4'-P energy: -34.832
bonds (distance) P-C4' energy: -37.970
flat angles C4'-P-C4' energy: -42.615
flat angles P-C4'-P energy: -31.797
tors. eta vs tors. theta energy: -54.232
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -649.523559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.523559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.746295 (E_RNA)
where:
Base-Base interactions energy: -469.630
where: short stacking energy: -200.661
Base-Backbone interact. energy: -0.310
local terms energy: -179.806074
where:
bonds (distance) C4'-P energy: -29.460
bonds (distance) P-C4' energy: -23.995
flat angles C4'-P-C4' energy: -42.901
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -58.804
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -645.141139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.141139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.398397 (E_RNA)
where:
Base-Base interactions energy: -466.538
where: short stacking energy: -192.882
Base-Backbone interact. energy: -0.065
local terms energy: -178.794712
where:
bonds (distance) C4'-P energy: -23.280
bonds (distance) P-C4' energy: -37.472
flat angles C4'-P-C4' energy: -41.351
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -53.809
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -607.896763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.896763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.466438 (E_RNA)
where:
Base-Base interactions energy: -440.189
where: short stacking energy: -171.784
Base-Backbone interact. energy: 0.582
local terms energy: -168.859369
where:
bonds (distance) C4'-P energy: -26.326
bonds (distance) P-C4' energy: -41.213
flat angles C4'-P-C4' energy: -30.665
flat angles P-C4'-P energy: -25.142
tors. eta vs tors. theta energy: -45.513
Dist. restrs. and SS energy: 0.570 (S_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: 372
Temperature: 1.300000
Total energy: -610.440449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.440449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.769826 (E_RNA)
where:
Base-Base interactions energy: -439.944
where: short stacking energy: -183.478
Base-Backbone interact. energy: 0.995
local terms energy: -171.821074
where:
bonds (distance) C4'-P energy: -22.962
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -44.384
flat angles P-C4'-P energy: -24.610
tors. eta vs tors. theta energy: -47.818
Dist. restrs. and SS energy: 0.329 (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: 1
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -603.753775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.753775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.120013 (E_RNA)
where:
Base-Base interactions energy: -436.555
where: short stacking energy: -172.001
Base-Backbone interact. energy: -1.018
local terms energy: -166.547242
where:
bonds (distance) C4'-P energy: -29.484
bonds (distance) P-C4' energy: -36.615
flat angles C4'-P-C4' energy: -37.641
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -42.705
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -750.936497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.936497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.435120 (E_RNA)
where:
Base-Base interactions energy: -541.530
where: short stacking energy: -212.768
Base-Backbone interact. energy: -0.230
local terms energy: -209.674910
where:
bonds (distance) C4'-P energy: -35.447
bonds (distance) P-C4' energy: -42.255
flat angles C4'-P-C4' energy: -41.074
flat angles P-C4'-P energy: -34.208
tors. eta vs tors. theta energy: -56.691
Dist. restrs. and SS energy: 0.499 (S_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: 373
Temperature: 0.950000
Total energy: -702.124514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.124514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.469578 (E_RNA)
where:
Base-Base interactions energy: -495.922
where: short stacking energy: -205.759
Base-Backbone interact. energy: -0.363
local terms energy: -206.184788
where:
bonds (distance) C4'-P energy: -37.832
bonds (distance) P-C4' energy: -36.288
flat angles C4'-P-C4' energy: -46.512
flat angles P-C4'-P energy: -29.241
tors. eta vs tors. theta energy: -56.312
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -682.925201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.925201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.368755 (E_RNA)
where:
Base-Base interactions energy: -492.374
where: short stacking energy: -206.738
Base-Backbone interact. energy: -0.178
local terms energy: -190.817139
where:
bonds (distance) C4'-P energy: -32.908
bonds (distance) P-C4' energy: -31.547
flat angles C4'-P-C4' energy: -47.073
flat angles P-C4'-P energy: -31.471
tors. eta vs tors. theta energy: -47.818
Dist. restrs. and SS energy: 0.444 (S_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: 373
Temperature: 1.050000
Total energy: -673.999142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.999142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.228647 (E_RNA)
where:
Base-Base interactions energy: -476.504
where: short stacking energy: -199.466
Base-Backbone interact. energy: -0.264
local terms energy: -197.460393
where:
bonds (distance) C4'-P energy: -34.381
bonds (distance) P-C4' energy: -40.325
flat angles C4'-P-C4' energy: -40.648
flat angles P-C4'-P energy: -21.655
tors. eta vs tors. theta energy: -60.451
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -674.474191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.474191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.618269 (E_RNA)
where:
Base-Base interactions energy: -481.707
where: short stacking energy: -198.804
Base-Backbone interact. energy: 2.155
local terms energy: -195.066019
where:
bonds (distance) C4'-P energy: -26.508
bonds (distance) P-C4' energy: -43.046
flat angles C4'-P-C4' energy: -44.838
flat angles P-C4'-P energy: -25.682
tors. eta vs tors. theta energy: -54.993
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -667.498456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.498456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.832874 (E_RNA)
where:
Base-Base interactions energy: -473.034
where: short stacking energy: -197.689
Base-Backbone interact. energy: -0.744
local terms energy: -194.055382
where:
bonds (distance) C4'-P energy: -33.113
bonds (distance) P-C4' energy: -38.430
flat angles C4'-P-C4' energy: -43.391
flat angles P-C4'-P energy: -24.970
tors. eta vs tors. theta energy: -54.151
Dist. restrs. and SS energy: 0.334 (S_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: 373
Temperature: 1.200000
Total energy: -646.963042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.963042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.426592 (E_RNA)
where:
Base-Base interactions energy: -466.454
where: short stacking energy: -192.033
Base-Backbone interact. energy: 0.090
local terms energy: -181.061836
where:
bonds (distance) C4'-P energy: -38.109
bonds (distance) P-C4' energy: -37.488
flat angles C4'-P-C4' energy: -32.063
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -51.592
Dist. restrs. and SS energy: 0.464 (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: 5
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -623.179035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.179035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.571450 (E_RNA)
where:
Base-Base interactions energy: -456.260
where: short stacking energy: -182.172
Base-Backbone interact. energy: 0.286
local terms energy: -167.597497
where:
bonds (distance) C4'-P energy: -32.332
bonds (distance) P-C4' energy: -25.893
flat angles C4'-P-C4' energy: -38.626
flat angles P-C4'-P energy: -26.906
tors. eta vs tors. theta energy: -43.840
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -614.397303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.397303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.737464 (E_RNA)
where:
Base-Base interactions energy: -436.947
where: short stacking energy: -176.511
Base-Backbone interact. energy: -0.697
local terms energy: -177.093790
where:
bonds (distance) C4'-P energy: -31.692
bonds (distance) P-C4' energy: -34.582
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -26.649
tors. eta vs tors. theta energy: -51.372
Dist. restrs. and SS energy: 0.340 (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: 1
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -596.143333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.143333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.853729 (E_RNA)
where:
Base-Base interactions energy: -426.404
where: short stacking energy: -171.751
Base-Backbone interact. energy: 0.173
local terms energy: -170.623062
where:
bonds (distance) C4'-P energy: -28.605
bonds (distance) P-C4' energy: -35.182
flat angles C4'-P-C4' energy: -36.703
flat angles P-C4'-P energy: -22.752
tors. eta vs tors. theta energy: -47.382
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -750.271043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.271043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.854678 (E_RNA)
where:
Base-Base interactions energy: -541.606
where: short stacking energy: -208.010
Base-Backbone interact. energy: -1.125
local terms energy: -208.123666
where:
bonds (distance) C4'-P energy: -39.212
bonds (distance) P-C4' energy: -38.519
flat angles C4'-P-C4' energy: -43.471
flat angles P-C4'-P energy: -30.675
tors. eta vs tors. theta energy: -56.246
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -699.924766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.924766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.125502 (E_RNA)
where:
Base-Base interactions energy: -493.237
where: short stacking energy: -204.474
Base-Backbone interact. energy: -0.321
local terms energy: -206.566923
where:
bonds (distance) C4'-P energy: -36.685
bonds (distance) P-C4' energy: -37.892
flat angles C4'-P-C4' energy: -41.295
flat angles P-C4'-P energy: -31.692
tors. eta vs tors. theta energy: -59.002
Dist. restrs. and SS energy: 0.201 (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: 10
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -677.847504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.847504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.191209 (E_RNA)
where:
Base-Base interactions energy: -474.166
where: short stacking energy: -192.642
Base-Backbone interact. energy: -0.295
local terms energy: -203.730049
where:
bonds (distance) C4'-P energy: -37.399
bonds (distance) P-C4' energy: -36.883
flat angles C4'-P-C4' energy: -45.433
flat angles P-C4'-P energy: -31.279
tors. eta vs tors. theta energy: -52.737
Dist. restrs. and SS energy: 0.344 (S_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: 374
Temperature: 1.050000
Total energy: -665.163117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.163117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.462548 (E_RNA)
where:
Base-Base interactions energy: -471.329
where: short stacking energy: -188.243
Base-Backbone interact. energy: -0.429
local terms energy: -193.705398
where:
bonds (distance) C4'-P energy: -38.344
bonds (distance) P-C4' energy: -32.299
flat angles C4'-P-C4' energy: -38.842
flat angles P-C4'-P energy: -29.888
tors. eta vs tors. theta energy: -54.333
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -662.666451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.666451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.154675 (E_RNA)
where:
Base-Base interactions energy: -470.498
where: short stacking energy: -188.028
Base-Backbone interact. energy: -0.121
local terms energy: -192.535336
where:
bonds (distance) C4'-P energy: -32.878
bonds (distance) P-C4' energy: -36.068
flat angles C4'-P-C4' energy: -42.580
flat angles P-C4'-P energy: -26.033
tors. eta vs tors. theta energy: -54.976
Dist. restrs. and SS energy: 0.488 (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: 8
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -659.482283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.482283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.881259 (E_RNA)
where:
Base-Base interactions energy: -466.209
where: short stacking energy: -190.796
Base-Backbone interact. energy: -0.201
local terms energy: -193.470485
where:
bonds (distance) C4'-P energy: -31.582
bonds (distance) P-C4' energy: -39.254
flat angles C4'-P-C4' energy: -38.283
flat angles P-C4'-P energy: -29.730
tors. eta vs tors. theta energy: -54.622
Dist. restrs. and SS energy: 0.399 (S_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: 374
Temperature: 1.200000
Total energy: -648.788419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.788419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.450456 (E_RNA)
where:
Base-Base interactions energy: -460.889
where: short stacking energy: -188.404
Base-Backbone interact. energy: -0.292
local terms energy: -188.269350
where:
bonds (distance) C4'-P energy: -39.637
bonds (distance) P-C4' energy: -35.787
flat angles C4'-P-C4' energy: -37.449
flat angles P-C4'-P energy: -23.659
tors. eta vs tors. theta energy: -51.737
Dist. restrs. and SS energy: 0.662 (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: 5
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -640.396763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.396763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.755108 (E_RNA)
where:
Base-Base interactions energy: -460.149
where: short stacking energy: -191.320
Base-Backbone interact. energy: -0.225
local terms energy: -180.380742
where:
bonds (distance) C4'-P energy: -29.997
bonds (distance) P-C4' energy: -34.925
flat angles C4'-P-C4' energy: -34.140
flat angles P-C4'-P energy: -27.146
tors. eta vs tors. theta energy: -54.173
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -626.571549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.571549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.912733 (E_RNA)
where:
Base-Base interactions energy: -453.068
where: short stacking energy: -187.820
Base-Backbone interact. energy: 1.106
local terms energy: -174.951097
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -32.754
flat angles C4'-P-C4' energy: -40.129
flat angles P-C4'-P energy: -25.061
tors. eta vs tors. theta energy: -50.835
Dist. restrs. and SS energy: 0.341 (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: 1
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -587.441822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.441822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.104191 (E_RNA)
where:
Base-Base interactions energy: -428.155
where: short stacking energy: -160.788
Base-Backbone interact. energy: -0.548
local terms energy: -159.401130
where:
bonds (distance) C4'-P energy: -28.792
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -36.672
flat angles P-C4'-P energy: -17.542
tors. eta vs tors. theta energy: -51.199
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -751.145818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.145818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.288229 (E_RNA)
where:
Base-Base interactions energy: -542.560
where: short stacking energy: -211.967
Base-Backbone interact. energy: -0.301
local terms energy: -208.427486
where:
bonds (distance) C4'-P energy: -35.725
bonds (distance) P-C4' energy: -40.259
flat angles C4'-P-C4' energy: -40.266
flat angles P-C4'-P energy: -35.081
tors. eta vs tors. theta energy: -57.096
Dist. restrs. and SS energy: 0.142 (S_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: 375
Temperature: 0.950000
Total energy: -715.981715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.981715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.029342 (E_RNA)
where:
Base-Base interactions energy: -508.326
where: short stacking energy: -224.677
Base-Backbone interact. energy: 0.088
local terms energy: -207.791535
where:
bonds (distance) C4'-P energy: -33.581
bonds (distance) P-C4' energy: -38.238
flat angles C4'-P-C4' energy: -42.273
flat angles P-C4'-P energy: -31.604
tors. eta vs tors. theta energy: -62.096
Dist. restrs. and SS energy: 0.048 (S_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: 375
Temperature: 1.000000
Total energy: -687.902324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.902324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.430011 (E_RNA)
where:
Base-Base interactions energy: -480.044
where: short stacking energy: -204.658
Base-Backbone interact. energy: -1.404
local terms energy: -206.982376
where:
bonds (distance) C4'-P energy: -36.627
bonds (distance) P-C4' energy: -38.075
flat angles C4'-P-C4' energy: -43.906
flat angles P-C4'-P energy: -28.306
tors. eta vs tors. theta energy: -60.068
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -680.619446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.619446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.353016 (E_RNA)
where:
Base-Base interactions energy: -480.942
where: short stacking energy: -204.200
Base-Backbone interact. energy: 0.274
local terms energy: -200.684535
where:
bonds (distance) C4'-P energy: -31.570
bonds (distance) P-C4' energy: -41.928
flat angles C4'-P-C4' energy: -46.284
flat angles P-C4'-P energy: -27.572
tors. eta vs tors. theta energy: -53.330
Dist. restrs. and SS energy: 0.734 (S_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: 375
Temperature: 1.100000
Total energy: -660.427828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.427828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.658940 (E_RNA)
where:
Base-Base interactions energy: -464.631
where: short stacking energy: -191.007
Base-Backbone interact. energy: -0.163
local terms energy: -195.865907
where:
bonds (distance) C4'-P energy: -35.872
bonds (distance) P-C4' energy: -37.295
flat angles C4'-P-C4' energy: -39.078
flat angles P-C4'-P energy: -27.847
tors. eta vs tors. theta energy: -55.774
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -651.193093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.193093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.832688 (E_RNA)
where:
Base-Base interactions energy: -470.886
where: short stacking energy: -197.607
Base-Backbone interact. energy: -0.053
local terms energy: -180.893251
where:
bonds (distance) C4'-P energy: -29.497
bonds (distance) P-C4' energy: -27.190
flat angles C4'-P-C4' energy: -42.558
flat angles P-C4'-P energy: -20.517
tors. eta vs tors. theta energy: -61.131
Dist. restrs. and SS energy: 0.640 (S_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: 375
Temperature: 1.200000
Total energy: -653.655389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.655389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.056891 (E_RNA)
where:
Base-Base interactions energy: -466.690
where: short stacking energy: -191.651
Base-Backbone interact. energy: 0.486
local terms energy: -187.852922
where:
bonds (distance) C4'-P energy: -33.068
bonds (distance) P-C4' energy: -41.288
flat angles C4'-P-C4' energy: -37.416
flat angles P-C4'-P energy: -20.953
tors. eta vs tors. theta energy: -55.128
Dist. restrs. and SS energy: 0.402 (S_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: 375
Temperature: 1.250000
Total energy: -630.908391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.908391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.638862 (E_RNA)
where:
Base-Base interactions energy: -449.815
where: short stacking energy: -180.014
Base-Backbone interact. energy: -0.184
local terms energy: -181.639964
where:
bonds (distance) C4'-P energy: -35.665
bonds (distance) P-C4' energy: -32.206
flat angles C4'-P-C4' energy: -31.144
flat angles P-C4'-P energy: -26.965
tors. eta vs tors. theta energy: -55.660
Dist. restrs. and SS energy: 0.730 (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: 5
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -615.407156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.407156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.545023 (E_RNA)
where:
Base-Base interactions energy: -457.493
where: short stacking energy: -179.174
Base-Backbone interact. energy: 0.661
local terms energy: -158.713153
where:
bonds (distance) C4'-P energy: -29.014
bonds (distance) P-C4' energy: -18.145
flat angles C4'-P-C4' energy: -41.628
flat angles P-C4'-P energy: -26.082
tors. eta vs tors. theta energy: -43.843
Dist. restrs. and SS energy: 0.138 (S_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: 375
Temperature: 1.350000
Total energy: -598.249504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.249504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.576463 (E_RNA)
where:
Base-Base interactions energy: -428.468
where: short stacking energy: -179.637
Base-Backbone interact. energy: -0.118
local terms energy: -171.990065
where:
bonds (distance) C4'-P energy: -27.503
bonds (distance) P-C4' energy: -38.438
flat angles C4'-P-C4' energy: -33.773
flat angles P-C4'-P energy: -26.072
tors. eta vs tors. theta energy: -46.204
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: 1, replica: 3
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -749.045294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.045294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.212900 (E_RNA)
where:
Base-Base interactions energy: -546.434
where: short stacking energy: -218.394
Base-Backbone interact. energy: -0.033
local terms energy: -202.746294
where:
bonds (distance) C4'-P energy: -30.335
bonds (distance) P-C4' energy: -41.154
flat angles C4'-P-C4' energy: -40.390
flat angles P-C4'-P energy: -35.418
tors. eta vs tors. theta energy: -55.450
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -688.564500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.564500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.630904 (E_RNA)
where:
Base-Base interactions energy: -490.769
where: short stacking energy: -198.937
Base-Backbone interact. energy: -0.410
local terms energy: -197.452280
where:
bonds (distance) C4'-P energy: -39.196
bonds (distance) P-C4' energy: -36.302
flat angles C4'-P-C4' energy: -38.826
flat angles P-C4'-P energy: -30.623
tors. eta vs tors. theta energy: -52.505
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -689.000455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.000455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.632358 (E_RNA)
where:
Base-Base interactions energy: -486.845
where: short stacking energy: -200.572
Base-Backbone interact. energy: -0.748
local terms energy: -202.038987
where:
bonds (distance) C4'-P energy: -31.521
bonds (distance) P-C4' energy: -40.565
flat angles C4'-P-C4' energy: -41.630
flat angles P-C4'-P energy: -28.042
tors. eta vs tors. theta energy: -60.281
Dist. restrs. and SS energy: 0.632 (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: 4
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -674.050855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.050855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.251736 (E_RNA)
where:
Base-Base interactions energy: -479.591
where: short stacking energy: -201.400
Base-Backbone interact. energy: -0.386
local terms energy: -194.274852
where:
bonds (distance) C4'-P energy: -31.006
bonds (distance) P-C4' energy: -39.281
flat angles C4'-P-C4' energy: -43.879
flat angles P-C4'-P energy: -30.319
tors. eta vs tors. theta energy: -49.789
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -666.014737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.014737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.211480 (E_RNA)
where:
Base-Base interactions energy: -470.771
where: short stacking energy: -193.818
Base-Backbone interact. energy: -0.181
local terms energy: -195.260109
where:
bonds (distance) C4'-P energy: -32.285
bonds (distance) P-C4' energy: -37.567
flat angles C4'-P-C4' energy: -41.053
flat angles P-C4'-P energy: -28.715
tors. eta vs tors. theta energy: -55.640
Dist. restrs. and SS energy: 0.197 (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: 8
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -658.658966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.658966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.072942 (E_RNA)
where:
Base-Base interactions energy: -464.215
where: short stacking energy: -191.672
Base-Backbone interact. energy: -0.970
local terms energy: -193.887648
where:
bonds (distance) C4'-P energy: -34.806
bonds (distance) P-C4' energy: -36.963
flat angles C4'-P-C4' energy: -38.822
flat angles P-C4'-P energy: -30.594
tors. eta vs tors. theta energy: -52.703
Dist. restrs. and SS energy: 0.414 (S_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: 376
Temperature: 1.200000
Total energy: -645.043960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.043960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.420583 (E_RNA)
where:
Base-Base interactions energy: -466.534
where: short stacking energy: -192.586
Base-Backbone interact. energy: -0.410
local terms energy: -178.477103
where:
bonds (distance) C4'-P energy: -28.707
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -42.231
flat angles P-C4'-P energy: -26.127
tors. eta vs tors. theta energy: -56.406
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -635.266538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.266538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.496184 (E_RNA)
where:
Base-Base interactions energy: -441.477
where: short stacking energy: -173.049
Base-Backbone interact. energy: -2.282
local terms energy: -191.737885
where:
bonds (distance) C4'-P energy: -35.426
bonds (distance) P-C4' energy: -35.476
flat angles C4'-P-C4' energy: -38.343
flat angles P-C4'-P energy: -26.724
tors. eta vs tors. theta energy: -55.769
Dist. restrs. and SS energy: 0.230 (S_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: 376
Temperature: 1.300000
Total energy: -601.721056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.721056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.562106 (E_RNA)
where:
Base-Base interactions energy: -422.088
where: short stacking energy: -165.634
Base-Backbone interact. energy: -1.417
local terms energy: -182.056631
where:
bonds (distance) C4'-P energy: -40.068
bonds (distance) P-C4' energy: -31.837
flat angles C4'-P-C4' energy: -40.242
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -48.803
Dist. restrs. and SS energy: 3.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -610.296431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.296431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.560699 (E_RNA)
where:
Base-Base interactions energy: -444.383
where: short stacking energy: -172.046
Base-Backbone interact. energy: -0.240
local terms energy: -165.938453
where:
bonds (distance) C4'-P energy: -28.386
bonds (distance) P-C4' energy: -33.755
flat angles C4'-P-C4' energy: -32.698
flat angles P-C4'-P energy: -25.022
tors. eta vs tors. theta energy: -46.079
Dist. restrs. and SS energy: 0.264 (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: 3
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -758.146116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.146116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.385322 (E_RNA)
where:
Base-Base interactions energy: -545.894
where: short stacking energy: -216.602
Base-Backbone interact. energy: 2.387
local terms energy: -214.878116
where:
bonds (distance) C4'-P energy: -36.761
bonds (distance) P-C4' energy: -43.163
flat angles C4'-P-C4' energy: -40.195
flat angles P-C4'-P energy: -35.568
tors. eta vs tors. theta energy: -59.190
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -699.472676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.472676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.587812 (E_RNA)
where:
Base-Base interactions energy: -496.857
where: short stacking energy: -215.865
Base-Backbone interact. energy: -0.404
local terms energy: -202.326888
where:
bonds (distance) C4'-P energy: -37.132
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -44.235
flat angles P-C4'-P energy: -28.322
tors. eta vs tors. theta energy: -61.494
Dist. restrs. and SS energy: 0.115 (S_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: 377
Temperature: 1.000000
Total energy: -687.628875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.628875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.791527 (E_RNA)
where:
Base-Base interactions energy: -487.788
where: short stacking energy: -209.636
Base-Backbone interact. energy: -0.462
local terms energy: -199.542335
where:
bonds (distance) C4'-P energy: -37.965
bonds (distance) P-C4' energy: -36.229
flat angles C4'-P-C4' energy: -41.227
flat angles P-C4'-P energy: -26.487
tors. eta vs tors. theta energy: -57.634
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -675.693008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.693008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.880289 (E_RNA)
where:
Base-Base interactions energy: -480.962
where: short stacking energy: -196.654
Base-Backbone interact. energy: -0.840
local terms energy: -194.078194
where:
bonds (distance) C4'-P energy: -28.885
bonds (distance) P-C4' energy: -34.804
flat angles C4'-P-C4' energy: -40.933
flat angles P-C4'-P energy: -33.526
tors. eta vs tors. theta energy: -55.931
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -643.265013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.265013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.048871 (E_RNA)
where:
Base-Base interactions energy: -458.591
where: short stacking energy: -184.885
Base-Backbone interact. energy: -1.077
local terms energy: -184.380931
where:
bonds (distance) C4'-P energy: -35.817
bonds (distance) P-C4' energy: -34.025
flat angles C4'-P-C4' energy: -38.092
flat angles P-C4'-P energy: -29.235
tors. eta vs tors. theta energy: -47.212
Dist. restrs. and SS energy: 0.784 (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: 377
Temperature: 1.150000
Total energy: -655.126863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.126863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.396896 (E_RNA)
where:
Base-Base interactions energy: -470.223
where: short stacking energy: -197.986
Base-Backbone interact. energy: -0.132
local terms energy: -185.042067
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -39.158
flat angles C4'-P-C4' energy: -42.683
flat angles P-C4'-P energy: -26.519
tors. eta vs tors. theta energy: -48.033
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -660.771638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.771638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.542870 (E_RNA)
where:
Base-Base interactions energy: -467.482
where: short stacking energy: -193.175
Base-Backbone interact. energy: -0.295
local terms energy: -193.765835
where:
bonds (distance) C4'-P energy: -36.379
bonds (distance) P-C4' energy: -35.434
flat angles C4'-P-C4' energy: -39.001
flat angles P-C4'-P energy: -25.207
tors. eta vs tors. theta energy: -57.745
Dist. restrs. and SS energy: 0.771 (S_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: -617.717505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.717505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.070287 (E_RNA)
where:
Base-Base interactions energy: -447.230
where: short stacking energy: -172.560
Base-Backbone interact. energy: -0.538
local terms energy: -170.303114
where:
bonds (distance) C4'-P energy: -30.612
bonds (distance) P-C4' energy: -35.485
flat angles C4'-P-C4' energy: -30.806
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -49.124
Dist. restrs. and SS energy: 0.353 (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: 1
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -580.033897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.033897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.119149 (E_RNA)
where:
Base-Base interactions energy: -414.558
where: short stacking energy: -180.284
Base-Backbone interact. energy: -0.221
local terms energy: -167.340747
where:
bonds (distance) C4'-P energy: -30.922
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -36.552
flat angles P-C4'-P energy: -26.571
tors. eta vs tors. theta energy: -44.115
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: 10, replica: 5
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -611.028494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.028494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.104768 (E_RNA)
where:
Base-Base interactions energy: -444.352
where: short stacking energy: -188.770
Base-Backbone interact. energy: -0.251
local terms energy: -167.502220
where:
bonds (distance) C4'-P energy: -27.741
bonds (distance) P-C4' energy: -31.998
flat angles C4'-P-C4' energy: -35.866
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -51.713
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: 1, replica: 3
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -741.877236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.877236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.070287 (E_RNA)
where:
Base-Base interactions energy: -546.652
where: short stacking energy: -215.429
Base-Backbone interact. energy: 0.852
local terms energy: -196.269646
where:
bonds (distance) C4'-P energy: -32.102
bonds (distance) P-C4' energy: -40.642
flat angles C4'-P-C4' energy: -38.700
flat angles P-C4'-P energy: -31.094
tors. eta vs tors. theta energy: -53.732
Dist. restrs. and SS energy: 0.193 (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: 10
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -688.435240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.435240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.663919 (E_RNA)
where:
Base-Base interactions energy: -493.452
where: short stacking energy: -199.164
Base-Backbone interact. energy: -0.557
local terms energy: -194.655516
where:
bonds (distance) C4'-P energy: -35.282
bonds (distance) P-C4' energy: -34.906
flat angles C4'-P-C4' energy: -41.778
flat angles P-C4'-P energy: -30.081
tors. eta vs tors. theta energy: -52.608
Dist. restrs. and SS energy: 0.229 (S_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: 378
Temperature: 1.000000
Total energy: -688.216475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.216475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.433200 (E_RNA)
where:
Base-Base interactions energy: -494.775
where: short stacking energy: -203.298
Base-Backbone interact. energy: -0.500
local terms energy: -193.158754
where:
bonds (distance) C4'-P energy: -38.431
bonds (distance) P-C4' energy: -34.251
flat angles C4'-P-C4' energy: -40.171
flat angles P-C4'-P energy: -29.039
tors. eta vs tors. theta energy: -51.266
Dist. restrs. and SS energy: 0.217 (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: 7
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -679.240277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.240277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.816248 (E_RNA)
where:
Base-Base interactions energy: -485.266
where: short stacking energy: -198.748
Base-Backbone interact. energy: -0.701
local terms energy: -193.849686
where:
bonds (distance) C4'-P energy: -38.756
bonds (distance) P-C4' energy: -38.712
flat angles C4'-P-C4' energy: -39.440
flat angles P-C4'-P energy: -21.858
tors. eta vs tors. theta energy: -55.085
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -652.126018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.126018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.391392 (E_RNA)
where:
Base-Base interactions energy: -470.039
where: short stacking energy: -190.658
Base-Backbone interact. energy: -0.167
local terms energy: -182.185701
where:
bonds (distance) C4'-P energy: -32.144
bonds (distance) P-C4' energy: -34.427
flat angles C4'-P-C4' energy: -38.341
flat angles P-C4'-P energy: -24.915
tors. eta vs tors. theta energy: -52.358
Dist. restrs. and SS energy: 0.265 (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: 9
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -642.915389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.915389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.463120 (E_RNA)
where:
Base-Base interactions energy: -455.694
where: short stacking energy: -188.984
Base-Backbone interact. energy: 1.191
local terms energy: -188.960370
where:
bonds (distance) C4'-P energy: -38.109
bonds (distance) P-C4' energy: -35.178
flat angles C4'-P-C4' energy: -45.114
flat angles P-C4'-P energy: -21.949
tors. eta vs tors. theta energy: -48.610
Dist. restrs. and SS energy: 0.548 (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: 2
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -635.880429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.880429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.696461 (E_RNA)
where:
Base-Base interactions energy: -445.282
where: short stacking energy: -185.544
Base-Backbone interact. energy: 0.539
local terms energy: -191.953028
where:
bonds (distance) C4'-P energy: -35.001
bonds (distance) P-C4' energy: -41.969
flat angles C4'-P-C4' energy: -38.316
flat angles P-C4'-P energy: -29.156
tors. eta vs tors. theta energy: -47.511
Dist. restrs. and SS energy: 0.816 (S_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: 378
Temperature: 1.250000
Total energy: -646.856710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.856710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.596228 (E_RNA)
where:
Base-Base interactions energy: -456.461
where: short stacking energy: -195.537
Base-Backbone interact. energy: -0.238
local terms energy: -190.897881
where:
bonds (distance) C4'-P energy: -32.145
bonds (distance) P-C4' energy: -35.931
flat angles C4'-P-C4' energy: -40.438
flat angles P-C4'-P energy: -24.961
tors. eta vs tors. theta energy: -57.423
Dist. restrs. and SS energy: 0.740 (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: 5
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -613.085773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.085773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.432955 (E_RNA)
where:
Base-Base interactions energy: -442.271
where: short stacking energy: -187.228
Base-Backbone interact. energy: -0.531
local terms energy: -170.630826
where:
bonds (distance) C4'-P energy: -28.189
bonds (distance) P-C4' energy: -29.893
flat angles C4'-P-C4' energy: -36.169
flat angles P-C4'-P energy: -26.642
tors. eta vs tors. theta energy: -49.738
Dist. restrs. and SS energy: 0.347 (S_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: 378
Temperature: 1.350000
Total energy: -593.165383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.165383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.829861 (E_RNA)
where:
Base-Base interactions energy: -440.640
where: short stacking energy: -178.253
Base-Backbone interact. energy: -0.387
local terms energy: -152.802648
where:
bonds (distance) C4'-P energy: -27.309
bonds (distance) P-C4' energy: -33.913
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -14.710
tors. eta vs tors. theta energy: -45.564
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -754.454616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.454616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.181972 (E_RNA)
where:
Base-Base interactions energy: -547.072
where: short stacking energy: -220.446
Base-Backbone interact. energy: 0.279
local terms energy: -208.388614
where:
bonds (distance) C4'-P energy: -36.312
bonds (distance) P-C4' energy: -35.543
flat angles C4'-P-C4' energy: -44.328
flat angles P-C4'-P energy: -32.956
tors. eta vs tors. theta energy: -59.249
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -700.790974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.790974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.057934 (E_RNA)
where:
Base-Base interactions energy: -493.882
where: short stacking energy: -208.686
Base-Backbone interact. energy: -0.320
local terms energy: -206.855514
where:
bonds (distance) C4'-P energy: -37.467
bonds (distance) P-C4' energy: -33.955
flat angles C4'-P-C4' energy: -44.208
flat angles P-C4'-P energy: -29.156
tors. eta vs tors. theta energy: -62.069
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -695.791017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.791017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.872376 (E_RNA)
where:
Base-Base interactions energy: -498.437
where: short stacking energy: -209.539
Base-Backbone interact. energy: -0.751
local terms energy: -196.684471
where:
bonds (distance) C4'-P energy: -31.738
bonds (distance) P-C4' energy: -36.116
flat angles C4'-P-C4' energy: -42.390
flat angles P-C4'-P energy: -29.255
tors. eta vs tors. theta energy: -57.185
Dist. restrs. and SS energy: 0.081 (S_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: 379
Temperature: 1.050000
Total energy: -685.819975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.819975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.235628 (E_RNA)
where:
Base-Base interactions energy: -489.997
where: short stacking energy: -194.614
Base-Backbone interact. energy: -0.738
local terms energy: -195.499954
where:
bonds (distance) C4'-P energy: -32.413
bonds (distance) P-C4' energy: -40.393
flat angles C4'-P-C4' energy: -44.160
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -53.475
Dist. restrs. and SS energy: 0.416 (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: 7
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -664.909016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.909016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.368217 (E_RNA)
where:
Base-Base interactions energy: -463.480
where: short stacking energy: -191.959
Base-Backbone interact. energy: 1.034
local terms energy: -202.922677
where:
bonds (distance) C4'-P energy: -39.153
bonds (distance) P-C4' energy: -35.085
flat angles C4'-P-C4' energy: -43.416
flat angles P-C4'-P energy: -31.830
tors. eta vs tors. theta energy: -53.439
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -648.316976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.316976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.465613 (E_RNA)
where:
Base-Base interactions energy: -476.735
where: short stacking energy: -192.992
Base-Backbone interact. energy: -0.242
local terms energy: -171.489064
where:
bonds (distance) C4'-P energy: -23.703
bonds (distance) P-C4' energy: -40.654
flat angles C4'-P-C4' energy: -33.146
flat angles P-C4'-P energy: -23.713
tors. eta vs tors. theta energy: -50.274
Dist. restrs. and SS energy: 0.149 (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: 9
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -649.296073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.296073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.754743 (E_RNA)
where:
Base-Base interactions energy: -464.077
where: short stacking energy: -180.851
Base-Backbone interact. energy: 0.353
local terms energy: -186.031405
where:
bonds (distance) C4'-P energy: -38.892
bonds (distance) P-C4' energy: -28.921
flat angles C4'-P-C4' energy: -38.515
flat angles P-C4'-P energy: -32.226
tors. eta vs tors. theta energy: -47.477
Dist. restrs. and SS energy: 0.459 (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: 5
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -642.606639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.606639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.249114 (E_RNA)
where:
Base-Base interactions energy: -449.611
where: short stacking energy: -184.176
Base-Backbone interact. energy: -0.384
local terms energy: -193.254674
where:
bonds (distance) C4'-P energy: -36.063
bonds (distance) P-C4' energy: -39.068
flat angles C4'-P-C4' energy: -41.538
flat angles P-C4'-P energy: -27.520
tors. eta vs tors. theta energy: -49.066
Dist. restrs. and SS energy: 0.642 (S_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: 379
Temperature: 1.300000
Total energy: -610.903270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.903270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.458443 (E_RNA)
where:
Base-Base interactions energy: -437.515
where: short stacking energy: -175.054
Base-Backbone interact. energy: -0.655
local terms energy: -173.288669
where:
bonds (distance) C4'-P energy: -34.767
bonds (distance) P-C4' energy: -31.381
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -24.040
tors. eta vs tors. theta energy: -50.547
Dist. restrs. and SS energy: 0.555 (S_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: 379
Temperature: 1.350000
Total energy: -561.143471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.143471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.300027 (E_RNA)
where:
Base-Base interactions energy: -416.621
where: short stacking energy: -170.840
Base-Backbone interact. energy: 1.061
local terms energy: -150.740109
where:
bonds (distance) C4'-P energy: -21.052
bonds (distance) P-C4' energy: -25.595
flat angles C4'-P-C4' energy: -38.161
flat angles P-C4'-P energy: -22.062
tors. eta vs tors. theta energy: -43.870
Dist. restrs. and SS energy: 5.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -746.551379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.551379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.770624 (E_RNA)
where:
Base-Base interactions energy: -540.818
where: short stacking energy: -210.539
Base-Backbone interact. energy: 0.606
local terms energy: -206.558739
where:
bonds (distance) C4'-P energy: -35.824
bonds (distance) P-C4' energy: -41.381
flat angles C4'-P-C4' energy: -42.434
flat angles P-C4'-P energy: -30.668
tors. eta vs tors. theta energy: -56.252
Dist. restrs. and SS energy: 0.219 (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: 10
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -715.984676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.984676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.660129 (E_RNA)
where:
Base-Base interactions energy: -501.308
where: short stacking energy: -221.218
Base-Backbone interact. energy: 1.193
local terms energy: -216.544642
where:
bonds (distance) C4'-P energy: -33.928
bonds (distance) P-C4' energy: -37.675
flat angles C4'-P-C4' energy: -45.855
flat angles P-C4'-P energy: -36.458
tors. eta vs tors. theta energy: -62.629
Dist. restrs. and SS energy: 0.675 (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: 380
Temperature: 1.000000
Total energy: -696.541590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.541590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.789797 (E_RNA)
where:
Base-Base interactions energy: -502.148
where: short stacking energy: -211.156
Base-Backbone interact. energy: 1.375
local terms energy: -196.016958
where:
bonds (distance) C4'-P energy: -33.013
bonds (distance) P-C4' energy: -42.143
flat angles C4'-P-C4' energy: -37.263
flat angles P-C4'-P energy: -25.769
tors. eta vs tors. theta energy: -57.830
Dist. restrs. and SS energy: 0.248 (S_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: 380
Temperature: 1.050000
Total energy: -689.210241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.210241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.411517 (E_RNA)
where:
Base-Base interactions energy: -491.118
where: short stacking energy: -198.805
Base-Backbone interact. energy: -0.472
local terms energy: -197.821460
where:
bonds (distance) C4'-P energy: -42.150
bonds (distance) P-C4' energy: -36.096
flat angles C4'-P-C4' energy: -38.314
flat angles P-C4'-P energy: -29.571
tors. eta vs tors. theta energy: -51.691
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -663.225312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.225312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.399865 (E_RNA)
where:
Base-Base interactions energy: -475.839
where: short stacking energy: -191.785
Base-Backbone interact. energy: -0.632
local terms energy: -186.928848
where:
bonds (distance) C4'-P energy: -27.790
bonds (distance) P-C4' energy: -30.684
flat angles C4'-P-C4' energy: -38.368
flat angles P-C4'-P energy: -34.811
tors. eta vs tors. theta energy: -55.276
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -660.645266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.645266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.063561 (E_RNA)
where:
Base-Base interactions energy: -464.909
where: short stacking energy: -192.597
Base-Backbone interact. energy: -0.078
local terms energy: -196.077337
where:
bonds (distance) C4'-P energy: -36.621
bonds (distance) P-C4' energy: -42.161
flat angles C4'-P-C4' energy: -42.050
flat angles P-C4'-P energy: -24.591
tors. eta vs tors. theta energy: -50.655
Dist. restrs. and SS energy: 0.418 (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: 5
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -644.760985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.760985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.337709 (E_RNA)
where:
Base-Base interactions energy: -459.273
where: short stacking energy: -195.132
Base-Backbone interact. energy: -1.206
local terms energy: -184.858882
where:
bonds (distance) C4'-P energy: -32.381
bonds (distance) P-C4' energy: -39.798
flat angles C4'-P-C4' energy: -38.047
flat angles P-C4'-P energy: -23.204
tors. eta vs tors. theta energy: -51.428
Dist. restrs. and SS energy: 0.577 (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: 9
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -625.161735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.161735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.869700 (E_RNA)
where:
Base-Base interactions energy: -438.542
where: short stacking energy: -185.201
Base-Backbone interact. energy: -1.158
local terms energy: -186.169296
where:
bonds (distance) C4'-P energy: -30.089
bonds (distance) P-C4' energy: -36.760
flat angles C4'-P-C4' energy: -42.103
flat angles P-C4'-P energy: -29.738
tors. eta vs tors. theta energy: -47.479
Dist. restrs. and SS energy: 0.708 (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: 8
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -595.490010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.490010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.978460 (E_RNA)
where:
Base-Base interactions energy: -429.346
where: short stacking energy: -166.143
Base-Backbone interact. energy: 0.159
local terms energy: -166.791627
where:
bonds (distance) C4'-P energy: -32.610
bonds (distance) P-C4' energy: -32.221
flat angles C4'-P-C4' energy: -33.230
flat angles P-C4'-P energy: -27.843
tors. eta vs tors. theta energy: -40.888
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -570.773332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.773332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.207780 (E_RNA)
where:
Base-Base interactions energy: -412.376
where: short stacking energy: -164.161
Base-Backbone interact. energy: -2.005
local terms energy: -157.826649
where:
bonds (distance) C4'-P energy: -34.993
bonds (distance) P-C4' energy: -28.367
flat angles C4'-P-C4' energy: -32.993
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -39.731
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -761.810260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.810260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.099589 (E_RNA)
where:
Base-Base interactions energy: -553.220
where: short stacking energy: -219.896
Base-Backbone interact. energy: 2.665
local terms energy: -211.544929
where:
bonds (distance) C4'-P energy: -38.962
bonds (distance) P-C4' energy: -41.137
flat angles C4'-P-C4' energy: -45.925
flat angles P-C4'-P energy: -31.110
tors. eta vs tors. theta energy: -54.411
Dist. restrs. and SS energy: 0.289 (S_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: 381
Temperature: 0.950000
Total energy: -695.835208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.835208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.466252 (E_RNA)
where:
Base-Base interactions energy: -511.157
where: short stacking energy: -217.730
Base-Backbone interact. energy: -0.456
local terms energy: -184.853565
where:
bonds (distance) C4'-P energy: -33.735
bonds (distance) P-C4' energy: -27.728
flat angles C4'-P-C4' energy: -41.709
flat angles P-C4'-P energy: -26.284
tors. eta vs tors. theta energy: -55.398
Dist. restrs. and SS energy: 0.631 (S_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: 381
Temperature: 1.000000
Total energy: -694.240330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.240330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.432519 (E_RNA)
where:
Base-Base interactions energy: -491.039
where: short stacking energy: -201.840
Base-Backbone interact. energy: -1.835
local terms energy: -201.558745
where:
bonds (distance) C4'-P energy: -37.322
bonds (distance) P-C4' energy: -43.149
flat angles C4'-P-C4' energy: -38.715
flat angles P-C4'-P energy: -23.762
tors. eta vs tors. theta energy: -58.610
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -676.172193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.172193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.282861 (E_RNA)
where:
Base-Base interactions energy: -481.838
where: short stacking energy: -191.892
Base-Backbone interact. energy: -1.225
local terms energy: -193.220065
where:
bonds (distance) C4'-P energy: -39.475
bonds (distance) P-C4' energy: -35.058
flat angles C4'-P-C4' energy: -38.596
flat angles P-C4'-P energy: -26.615
tors. eta vs tors. theta energy: -53.475
Dist. restrs. and SS energy: 0.111 (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: 4
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -660.082399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.082399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.563840 (E_RNA)
where:
Base-Base interactions energy: -470.476
where: short stacking energy: -190.991
Base-Backbone interact. energy: 1.241
local terms energy: -191.328096
where:
bonds (distance) C4'-P energy: -34.382
bonds (distance) P-C4' energy: -39.797
flat angles C4'-P-C4' energy: -37.982
flat angles P-C4'-P energy: -28.006
tors. eta vs tors. theta energy: -51.162
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -662.212053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.212053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.881249 (E_RNA)
where:
Base-Base interactions energy: -469.637
where: short stacking energy: -200.499
Base-Backbone interact. energy: -0.721
local terms energy: -192.523327
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -34.553
flat angles C4'-P-C4' energy: -41.481
flat angles P-C4'-P energy: -28.112
tors. eta vs tors. theta energy: -59.695
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -643.806212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.806212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.143882 (E_RNA)
where:
Base-Base interactions energy: -457.013
where: short stacking energy: -190.352
Base-Backbone interact. energy: -1.067
local terms energy: -186.063903
where:
bonds (distance) C4'-P energy: -37.163
bonds (distance) P-C4' energy: -34.228
flat angles C4'-P-C4' energy: -36.461
flat angles P-C4'-P energy: -28.611
tors. eta vs tors. theta energy: -49.601
Dist. restrs. and SS energy: 0.338 (S_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: 381
Temperature: 1.250000
Total energy: -627.460149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.460149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.993873 (E_RNA)
where:
Base-Base interactions energy: -440.262
where: short stacking energy: -173.625
Base-Backbone interact. energy: -1.603
local terms energy: -186.128459
where:
bonds (distance) C4'-P energy: -33.667
bonds (distance) P-C4' energy: -35.261
flat angles C4'-P-C4' energy: -37.807
flat angles P-C4'-P energy: -28.238
tors. eta vs tors. theta energy: -51.156
Dist. restrs. and SS energy: 0.534 (S_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: 381
Temperature: 1.300000
Total energy: -623.405547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.405547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.378327 (E_RNA)
where:
Base-Base interactions energy: -438.376
where: short stacking energy: -183.211
Base-Backbone interact. energy: -0.673
local terms energy: -185.329738
where:
bonds (distance) C4'-P energy: -31.323
bonds (distance) P-C4' energy: -30.088
flat angles C4'-P-C4' energy: -40.552
flat angles P-C4'-P energy: -31.661
tors. eta vs tors. theta energy: -51.705
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -591.221619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.221619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.853554 (E_RNA)
where:
Base-Base interactions energy: -418.438
where: short stacking energy: -169.769
Base-Backbone interact. energy: -0.291
local terms energy: -173.124737
where:
bonds (distance) C4'-P energy: -38.828
bonds (distance) P-C4' energy: -37.893
flat angles C4'-P-C4' energy: -36.271
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -41.910
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -755.882552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.882552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.096962 (E_RNA)
where:
Base-Base interactions energy: -548.707
where: short stacking energy: -220.721
Base-Backbone interact. energy: 0.864
local terms energy: -208.253274
where:
bonds (distance) C4'-P energy: -40.328
bonds (distance) P-C4' energy: -33.488
flat angles C4'-P-C4' energy: -43.606
flat angles P-C4'-P energy: -34.366
tors. eta vs tors. theta energy: -56.465
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -710.119415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.119415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.506654 (E_RNA)
where:
Base-Base interactions energy: -500.499
where: short stacking energy: -203.888
Base-Backbone interact. energy: -0.756
local terms energy: -209.252234
where:
bonds (distance) C4'-P energy: -34.927
bonds (distance) P-C4' energy: -40.822
flat angles C4'-P-C4' energy: -46.468
flat angles P-C4'-P energy: -30.700
tors. eta vs tors. theta energy: -56.336
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -684.618390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.618390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.856057 (E_RNA)
where:
Base-Base interactions energy: -492.749
where: short stacking energy: -193.309
Base-Backbone interact. energy: -0.422
local terms energy: -191.685352
where:
bonds (distance) C4'-P energy: -29.792
bonds (distance) P-C4' energy: -36.967
flat angles C4'-P-C4' energy: -40.352
flat angles P-C4'-P energy: -30.847
tors. eta vs tors. theta energy: -53.727
Dist. restrs. and SS energy: 0.238 (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: 382
Temperature: 1.050000
Total energy: -674.609166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.609166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.840347 (E_RNA)
where:
Base-Base interactions energy: -482.206
where: short stacking energy: -203.983
Base-Backbone interact. energy: -0.980
local terms energy: -191.654066
where:
bonds (distance) C4'-P energy: -37.747
bonds (distance) P-C4' energy: -28.048
flat angles C4'-P-C4' energy: -39.964
flat angles P-C4'-P energy: -32.021
tors. eta vs tors. theta energy: -53.874
Dist. restrs. and SS energy: 0.231 (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: 4
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -679.809533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.809533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.234689 (E_RNA)
where:
Base-Base interactions energy: -474.667
where: short stacking energy: -199.363
Base-Backbone interact. energy: -0.596
local terms energy: -204.970918
where:
bonds (distance) C4'-P energy: -32.899
bonds (distance) P-C4' energy: -41.097
flat angles C4'-P-C4' energy: -42.611
flat angles P-C4'-P energy: -29.573
tors. eta vs tors. theta energy: -58.791
Dist. restrs. and SS energy: 0.425 (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: 2
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -651.216808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.216808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.594064 (E_RNA)
where:
Base-Base interactions energy: -471.392
where: short stacking energy: -186.053
Base-Backbone interact. energy: 1.876
local terms energy: -182.077539
where:
bonds (distance) C4'-P energy: -34.776
bonds (distance) P-C4' energy: -38.315
flat angles C4'-P-C4' energy: -37.276
flat angles P-C4'-P energy: -21.625
tors. eta vs tors. theta energy: -50.085
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -641.090015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.090015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.912000 (E_RNA)
where:
Base-Base interactions energy: -453.273
where: short stacking energy: -180.988
Base-Backbone interact. energy: -1.622
local terms energy: -189.016949
where:
bonds (distance) C4'-P energy: -33.948
bonds (distance) P-C4' energy: -40.238
flat angles C4'-P-C4' energy: -38.061
flat angles P-C4'-P energy: -25.197
tors. eta vs tors. theta energy: -51.572
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: 8, replica: 5
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -608.732428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.732428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.877309 (E_RNA)
where:
Base-Base interactions energy: -441.493
where: short stacking energy: -164.488
Base-Backbone interact. energy: 0.802
local terms energy: -168.185735
where:
bonds (distance) C4'-P energy: -32.514
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -36.324
flat angles P-C4'-P energy: -21.714
tors. eta vs tors. theta energy: -48.824
Dist. restrs. and SS energy: 0.145 (S_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: 382
Temperature: 1.300000
Total energy: -640.995647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.995647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.436865 (E_RNA)
where:
Base-Base interactions energy: -455.779
where: short stacking energy: -185.398
Base-Backbone interact. energy: -0.439
local terms energy: -185.219446
where:
bonds (distance) C4'-P energy: -30.660
bonds (distance) P-C4' energy: -36.113
flat angles C4'-P-C4' energy: -43.055
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -52.782
Dist. restrs. and SS energy: 0.441 (S_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: 382
Temperature: 1.350000
Total energy: -572.776725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.776725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.954912 (E_RNA)
where:
Base-Base interactions energy: -424.131
where: short stacking energy: -159.488
Base-Backbone interact. energy: 0.066
local terms energy: -149.889699
where:
bonds (distance) C4'-P energy: -37.304
bonds (distance) P-C4' energy: -28.661
flat angles C4'-P-C4' energy: -33.238
flat angles P-C4'-P energy: -10.893
tors. eta vs tors. theta energy: -39.793
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -753.305499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.305499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.670072 (E_RNA)
where:
Base-Base interactions energy: -535.479
where: short stacking energy: -208.348
Base-Backbone interact. energy: -0.313
local terms energy: -217.877696
where:
bonds (distance) C4'-P energy: -39.303
bonds (distance) P-C4' energy: -43.823
flat angles C4'-P-C4' energy: -44.099
flat angles P-C4'-P energy: -30.643
tors. eta vs tors. theta energy: -60.009
Dist. restrs. and SS energy: 0.365 (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: 6
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -698.850138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.850138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.980523 (E_RNA)
where:
Base-Base interactions energy: -498.278
where: short stacking energy: -206.095
Base-Backbone interact. energy: -0.317
local terms energy: -200.384730
where:
bonds (distance) C4'-P energy: -34.485
bonds (distance) P-C4' energy: -38.558
flat angles C4'-P-C4' energy: -41.295
flat angles P-C4'-P energy: -34.085
tors. eta vs tors. theta energy: -51.961
Dist. restrs. and SS energy: 0.130 (S_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: 383
Temperature: 1.000000
Total energy: -685.254422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.254422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.714379 (E_RNA)
where:
Base-Base interactions energy: -483.425
where: short stacking energy: -204.322
Base-Backbone interact. energy: -0.348
local terms energy: -201.941511
where:
bonds (distance) C4'-P energy: -39.368
bonds (distance) P-C4' energy: -34.591
flat angles C4'-P-C4' energy: -42.124
flat angles P-C4'-P energy: -28.608
tors. eta vs tors. theta energy: -57.251
Dist. restrs. and SS energy: 0.460 (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: 7
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -669.544369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.544369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.652488 (E_RNA)
where:
Base-Base interactions energy: -478.806
where: short stacking energy: -193.871
Base-Backbone interact. energy: 1.173
local terms energy: -192.019119
where:
bonds (distance) C4'-P energy: -33.713
bonds (distance) P-C4' energy: -31.202
flat angles C4'-P-C4' energy: -40.728
flat angles P-C4'-P energy: -29.791
tors. eta vs tors. theta energy: -56.585
Dist. restrs. and SS energy: 0.108 (S_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: 383
Temperature: 1.100000
Total energy: -671.095720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.095720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.541855 (E_RNA)
where:
Base-Base interactions energy: -471.258
where: short stacking energy: -193.853
Base-Backbone interact. energy: -0.373
local terms energy: -199.910546
where:
bonds (distance) C4'-P energy: -37.784
bonds (distance) P-C4' energy: -35.787
flat angles C4'-P-C4' energy: -42.204
flat angles P-C4'-P energy: -26.777
tors. eta vs tors. theta energy: -57.358
Dist. restrs. and SS energy: 0.446 (S_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: 383
Temperature: 1.150000
Total energy: -658.887307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.887307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.239819 (E_RNA)
where:
Base-Base interactions energy: -466.202
where: short stacking energy: -201.271
Base-Backbone interact. energy: -0.334
local terms energy: -192.703925
where:
bonds (distance) C4'-P energy: -31.067
bonds (distance) P-C4' energy: -38.961
flat angles C4'-P-C4' energy: -42.979
flat angles P-C4'-P energy: -26.867
tors. eta vs tors. theta energy: -52.830
Dist. restrs. and SS energy: 0.353 (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: 2
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -653.697563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.697563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.002521 (E_RNA)
where:
Base-Base interactions energy: -471.515
where: short stacking energy: -187.764
Base-Backbone interact. energy: 1.091
local terms energy: -183.578379
where:
bonds (distance) C4'-P energy: -34.660
bonds (distance) P-C4' energy: -35.458
flat angles C4'-P-C4' energy: -35.871
flat angles P-C4'-P energy: -30.257
tors. eta vs tors. theta energy: -47.332
Dist. restrs. and SS energy: 0.305 (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: 5
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -625.517598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.517598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.086373 (E_RNA)
where:
Base-Base interactions energy: -457.272
where: short stacking energy: -181.366
Base-Backbone interact. energy: -0.741
local terms energy: -168.073220
where:
bonds (distance) C4'-P energy: -33.480
bonds (distance) P-C4' energy: -32.729
flat angles C4'-P-C4' energy: -33.757
flat angles P-C4'-P energy: -17.378
tors. eta vs tors. theta energy: -50.729
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -642.715858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.715858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.162073 (E_RNA)
where:
Base-Base interactions energy: -452.397
where: short stacking energy: -183.189
Base-Backbone interact. energy: 0.800
local terms energy: -191.565138
where:
bonds (distance) C4'-P energy: -30.917
bonds (distance) P-C4' energy: -36.227
flat angles C4'-P-C4' energy: -36.520
flat angles P-C4'-P energy: -33.512
tors. eta vs tors. theta energy: -54.389
Dist. restrs. and SS energy: 0.446 (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: 1
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -580.368221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.368221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.987075 (E_RNA)
where:
Base-Base interactions energy: -424.564
where: short stacking energy: -162.529
Base-Backbone interact. energy: -0.806
local terms energy: -155.616393
where:
bonds (distance) C4'-P energy: -24.721
bonds (distance) P-C4' energy: -24.899
flat angles C4'-P-C4' energy: -34.101
flat angles P-C4'-P energy: -25.100
tors. eta vs tors. theta energy: -46.796
Dist. restrs. and SS energy: 0.619 (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: 6
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -727.488919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.488919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.668257 (E_RNA)
where:
Base-Base interactions energy: -515.961
where: short stacking energy: -215.840
Base-Backbone interact. energy: -0.483
local terms energy: -211.224155
where:
bonds (distance) C4'-P energy: -37.150
bonds (distance) P-C4' energy: -43.772
flat angles C4'-P-C4' energy: -43.619
flat angles P-C4'-P energy: -28.639
tors. eta vs tors. theta energy: -58.045
Dist. restrs. and SS energy: 0.179 (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: 384
Temperature: 0.950000
Total energy: -721.652344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.652344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.779705 (E_RNA)
where:
Base-Base interactions energy: -515.676
where: short stacking energy: -204.473
Base-Backbone interact. energy: -0.745
local terms energy: -205.359072
where:
bonds (distance) C4'-P energy: -36.141
bonds (distance) P-C4' energy: -39.411
flat angles C4'-P-C4' energy: -41.489
flat angles P-C4'-P energy: -29.102
tors. eta vs tors. theta energy: -59.215
Dist. restrs. and SS energy: 0.127 (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: 10
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -697.807608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.807608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.117400 (E_RNA)
where:
Base-Base interactions energy: -491.811
where: short stacking energy: -210.928
Base-Backbone interact. energy: -1.187
local terms energy: -205.119518
where:
bonds (distance) C4'-P energy: -36.621
bonds (distance) P-C4' energy: -31.462
flat angles C4'-P-C4' energy: -46.805
flat angles P-C4'-P energy: -30.618
tors. eta vs tors. theta energy: -59.613
Dist. restrs. and SS energy: 0.310 (S_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: 384
Temperature: 1.050000
Total energy: -686.706318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.706318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.081172 (E_RNA)
where:
Base-Base interactions energy: -484.849
where: short stacking energy: -205.528
Base-Backbone interact. energy: -0.011
local terms energy: -202.220780
where:
bonds (distance) C4'-P energy: -33.680
bonds (distance) P-C4' energy: -36.205
flat angles C4'-P-C4' energy: -39.591
flat angles P-C4'-P energy: -32.805
tors. eta vs tors. theta energy: -59.939
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -660.392284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.392284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.803826 (E_RNA)
where:
Base-Base interactions energy: -473.110
where: short stacking energy: -195.231
Base-Backbone interact. energy: -0.481
local terms energy: -187.212528
where:
bonds (distance) C4'-P energy: -30.168
bonds (distance) P-C4' energy: -35.949
flat angles C4'-P-C4' energy: -41.187
flat angles P-C4'-P energy: -30.483
tors. eta vs tors. theta energy: -49.425
Dist. restrs. and SS energy: 0.412 (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: 4
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -643.114602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.114602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.247261 (E_RNA)
where:
Base-Base interactions energy: -458.129
where: short stacking energy: -177.760
Base-Backbone interact. energy: 0.862
local terms energy: -185.980074
where:
bonds (distance) C4'-P energy: -33.331
bonds (distance) P-C4' energy: -32.665
flat angles C4'-P-C4' energy: -41.231
flat angles P-C4'-P energy: -29.917
tors. eta vs tors. theta energy: -48.837
Dist. restrs. and SS energy: 0.133 (S_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: 384
Temperature: 1.200000
Total energy: -633.520548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.520548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.047782 (E_RNA)
where:
Base-Base interactions energy: -448.861
where: short stacking energy: -175.918
Base-Backbone interact. energy: -0.075
local terms energy: -185.112332
where:
bonds (distance) C4'-P energy: -35.096
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -41.621
flat angles P-C4'-P energy: -28.339
tors. eta vs tors. theta energy: -47.369
Dist. restrs. and SS energy: 0.527 (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: 384
Temperature: 1.250000
Total energy: -615.148143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.148143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.577047 (E_RNA)
where:
Base-Base interactions energy: -454.772
where: short stacking energy: -185.884
Base-Backbone interact. energy: -0.419
local terms energy: -160.386322
where:
bonds (distance) C4'-P energy: -23.648
bonds (distance) P-C4' energy: -30.207
flat angles C4'-P-C4' energy: -40.556
flat angles P-C4'-P energy: -18.042
tors. eta vs tors. theta energy: -47.932
Dist. restrs. and SS energy: 0.429 (S_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: 384
Temperature: 1.300000
Total energy: -577.000228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.000228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.241276 (E_RNA)
where:
Base-Base interactions energy: -409.376
where: short stacking energy: -167.177
Base-Backbone interact. energy: -0.774
local terms energy: -169.091969
where:
bonds (distance) C4'-P energy: -30.689
bonds (distance) P-C4' energy: -37.784
flat angles C4'-P-C4' energy: -41.160
flat angles P-C4'-P energy: -18.913
tors. eta vs tors. theta energy: -40.545
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -607.373659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.373659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.738005 (E_RNA)
where:
Base-Base interactions energy: -443.180
where: short stacking energy: -180.406
Base-Backbone interact. energy: 0.686
local terms energy: -165.244397
where:
bonds (distance) C4'-P energy: -29.020
bonds (distance) P-C4' energy: -25.719
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -22.554
tors. eta vs tors. theta energy: -54.459
Dist. restrs. and SS energy: 0.364 (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: 6
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -718.872224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.872224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.943345 (E_RNA)
where:
Base-Base interactions energy: -516.458
where: short stacking energy: -211.219
Base-Backbone interact. energy: -0.333
local terms energy: -202.152707
where:
bonds (distance) C4'-P energy: -41.641
bonds (distance) P-C4' energy: -36.677
flat angles C4'-P-C4' energy: -41.868
flat angles P-C4'-P energy: -30.926
tors. eta vs tors. theta energy: -51.041
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -708.907351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.907351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.995457 (E_RNA)
where:
Base-Base interactions energy: -495.382
where: short stacking energy: -215.518
Base-Backbone interact. energy: -0.424
local terms energy: -213.188801
where:
bonds (distance) C4'-P energy: -42.273
bonds (distance) P-C4' energy: -34.961
flat angles C4'-P-C4' energy: -42.871
flat angles P-C4'-P energy: -32.238
tors. eta vs tors. theta energy: -60.846
Dist. restrs. and SS energy: 0.088 (S_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: 385
Temperature: 1.000000
Total energy: -715.804611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.804611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.223487 (E_RNA)
where:
Base-Base interactions energy: -513.300
where: short stacking energy: -199.714
Base-Backbone interact. energy: -1.457
local terms energy: -201.466998
where:
bonds (distance) C4'-P energy: -30.580
bonds (distance) P-C4' energy: -38.843
flat angles C4'-P-C4' energy: -40.489
flat angles P-C4'-P energy: -35.283
tors. eta vs tors. theta energy: -56.272
Dist. restrs. and SS energy: 0.419 (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: 7
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -697.123623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.123623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.377421 (E_RNA)
where:
Base-Base interactions energy: -492.434
where: short stacking energy: -208.290
Base-Backbone interact. energy: 0.323
local terms energy: -205.266738
where:
bonds (distance) C4'-P energy: -40.332
bonds (distance) P-C4' energy: -33.465
flat angles C4'-P-C4' energy: -41.613
flat angles P-C4'-P energy: -27.721
tors. eta vs tors. theta energy: -62.136
Dist. restrs. and SS energy: 0.254 (S_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: 385
Temperature: 1.100000
Total energy: -680.369907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.369907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.754842 (E_RNA)
where:
Base-Base interactions energy: -486.384
where: short stacking energy: -200.708
Base-Backbone interact. energy: -0.767
local terms energy: -193.603883
where:
bonds (distance) C4'-P energy: -38.215
bonds (distance) P-C4' energy: -37.695
flat angles C4'-P-C4' energy: -40.732
flat angles P-C4'-P energy: -24.894
tors. eta vs tors. theta energy: -52.069
Dist. restrs. and SS energy: 0.385 (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: 5
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -644.836484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.836484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.123359 (E_RNA)
where:
Base-Base interactions energy: -455.101
where: short stacking energy: -187.895
Base-Backbone interact. energy: 0.896
local terms energy: -190.918249
where:
bonds (distance) C4'-P energy: -38.324
bonds (distance) P-C4' energy: -33.023
flat angles C4'-P-C4' energy: -44.495
flat angles P-C4'-P energy: -27.384
tors. eta vs tors. theta energy: -47.692
Dist. restrs. and SS energy: 0.287 (S_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: 385
Temperature: 1.200000
Total energy: -628.710525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.710525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.946938 (E_RNA)
where:
Base-Base interactions energy: -445.477
where: short stacking energy: -176.016
Base-Backbone interact. energy: -0.620
local terms energy: -182.849773
where:
bonds (distance) C4'-P energy: -39.898
bonds (distance) P-C4' energy: -31.571
flat angles C4'-P-C4' energy: -43.862
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -46.072
Dist. restrs. and SS energy: 0.236 (S_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: 385
Temperature: 1.250000
Total energy: -611.827755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.827755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.376611 (E_RNA)
where:
Base-Base interactions energy: -457.888
where: short stacking energy: -194.090
Base-Backbone interact. energy: 0.929
local terms energy: -155.417479
where:
bonds (distance) C4'-P energy: -20.512
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -40.039
flat angles P-C4'-P energy: -20.747
tors. eta vs tors. theta energy: -48.239
Dist. restrs. and SS energy: 0.549 (S_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: -620.244646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.244646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.203199 (E_RNA)
where:
Base-Base interactions energy: -454.992
where: short stacking energy: -185.018
Base-Backbone interact. energy: -0.755
local terms energy: -165.455716
where:
bonds (distance) C4'-P energy: -32.820
bonds (distance) P-C4' energy: -34.907
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -19.265
tors. eta vs tors. theta energy: -47.992
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -597.773451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.773451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.205103 (E_RNA)
where:
Base-Base interactions energy: -430.001
where: short stacking energy: -180.056
Base-Backbone interact. energy: -0.963
local terms energy: -167.240692
where:
bonds (distance) C4'-P energy: -23.739
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -40.038
flat angles P-C4'-P energy: -25.983
tors. eta vs tors. theta energy: -48.069
Dist. restrs. and SS energy: 0.432 (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: 10
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -716.001040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.001040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.279104 (E_RNA)
where:
Base-Base interactions energy: -502.750
where: short stacking energy: -216.250
Base-Backbone interact. energy: -0.149
local terms energy: -213.380559
where:
bonds (distance) C4'-P energy: -42.730
bonds (distance) P-C4' energy: -41.433
flat angles C4'-P-C4' energy: -42.854
flat angles P-C4'-P energy: -26.752
tors. eta vs tors. theta energy: -59.612
Dist. restrs. and SS energy: 0.278 (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: 6
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -703.331933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.331933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.636364 (E_RNA)
where:
Base-Base interactions energy: -492.522
where: short stacking energy: -206.518
Base-Backbone interact. energy: -1.750
local terms energy: -209.363786
where:
bonds (distance) C4'-P energy: -37.562
bonds (distance) P-C4' energy: -37.939
flat angles C4'-P-C4' energy: -43.381
flat angles P-C4'-P energy: -32.045
tors. eta vs tors. theta energy: -58.437
Dist. restrs. and SS energy: 0.304 (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: 3
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -723.111840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.111840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.569983 (E_RNA)
where:
Base-Base interactions energy: -532.867
where: short stacking energy: -207.021
Base-Backbone interact. energy: 0.114
local terms energy: -190.816644
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -38.563
flat angles C4'-P-C4' energy: -41.536
flat angles P-C4'-P energy: -26.005
tors. eta vs tors. theta energy: -59.722
Dist. restrs. and SS energy: 0.458 (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: 7
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -676.932487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.932487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.061426 (E_RNA)
where:
Base-Base interactions energy: -486.041
where: short stacking energy: -201.215
Base-Backbone interact. energy: -0.766
local terms energy: -190.254827
where:
bonds (distance) C4'-P energy: -30.414
bonds (distance) P-C4' energy: -36.101
flat angles C4'-P-C4' energy: -44.793
flat angles P-C4'-P energy: -22.703
tors. eta vs tors. theta energy: -56.244
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -672.397895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.397895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.780990 (E_RNA)
where:
Base-Base interactions energy: -486.792
where: short stacking energy: -199.677
Base-Backbone interact. energy: -0.259
local terms energy: -185.729517
where:
bonds (distance) C4'-P energy: -31.933
bonds (distance) P-C4' energy: -38.615
flat angles C4'-P-C4' energy: -39.747
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -50.578
Dist. restrs. and SS energy: 0.383 (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: 5
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -653.977842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.977842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.238200 (E_RNA)
where:
Base-Base interactions energy: -468.513
where: short stacking energy: -194.667
Base-Backbone interact. energy: 1.026
local terms energy: -186.751810
where:
bonds (distance) C4'-P energy: -37.488
bonds (distance) P-C4' energy: -37.769
flat angles C4'-P-C4' energy: -37.326
flat angles P-C4'-P energy: -24.878
tors. eta vs tors. theta energy: -49.291
Dist. restrs. and SS energy: 0.260 (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: 4
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -619.609078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.609078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.204107 (E_RNA)
where:
Base-Base interactions energy: -452.750
where: short stacking energy: -184.852
Base-Backbone interact. energy: -0.735
local terms energy: -166.719552
where:
bonds (distance) C4'-P energy: -34.514
bonds (distance) P-C4' energy: -32.942
flat angles C4'-P-C4' energy: -34.351
flat angles P-C4'-P energy: -15.721
tors. eta vs tors. theta energy: -49.192
Dist. restrs. and SS energy: 0.595 (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: 1
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -635.107311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.107311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.428024 (E_RNA)
where:
Base-Base interactions energy: -449.386
where: short stacking energy: -183.808
Base-Backbone interact. energy: 0.877
local terms energy: -186.919745
where:
bonds (distance) C4'-P energy: -32.007
bonds (distance) P-C4' energy: -42.387
flat angles C4'-P-C4' energy: -37.427
flat angles P-C4'-P energy: -26.102
tors. eta vs tors. theta energy: -48.996
Dist. restrs. and SS energy: 0.321 (S_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: 386
Temperature: 1.300000
Total energy: -637.205080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.205080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.542566 (E_RNA)
where:
Base-Base interactions energy: -456.069
where: short stacking energy: -175.969
Base-Backbone interact. energy: -0.177
local terms energy: -181.297190
where:
bonds (distance) C4'-P energy: -31.347
bonds (distance) P-C4' energy: -33.874
flat angles C4'-P-C4' energy: -40.889
flat angles P-C4'-P energy: -27.537
tors. eta vs tors. theta energy: -47.651
Dist. restrs. and SS energy: 0.337 (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: 2
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -609.824091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.824091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.274405 (E_RNA)
where:
Base-Base interactions energy: -451.984
where: short stacking energy: -180.214
Base-Backbone interact. energy: 0.226
local terms energy: -158.516784
where:
bonds (distance) C4'-P energy: -20.040
bonds (distance) P-C4' energy: -30.823
flat angles C4'-P-C4' energy: -31.031
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -54.699
Dist. restrs. and SS energy: 0.450 (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: 10
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -706.203248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.203248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.457475 (E_RNA)
where:
Base-Base interactions energy: -500.347
where: short stacking energy: -215.449
Base-Backbone interact. energy: -0.110
local terms energy: -206.000227
where:
bonds (distance) C4'-P energy: -38.279
bonds (distance) P-C4' energy: -36.799
flat angles C4'-P-C4' energy: -39.914
flat angles P-C4'-P energy: -36.036
tors. eta vs tors. theta energy: -54.974
Dist. restrs. and SS energy: 0.254 (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: 3
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -732.889135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.889135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.895499 (E_RNA)
where:
Base-Base interactions energy: -537.687
where: short stacking energy: -213.388
Base-Backbone interact. energy: 0.276
local terms energy: -196.484809
where:
bonds (distance) C4'-P energy: -37.659
bonds (distance) P-C4' energy: -35.367
flat angles C4'-P-C4' energy: -40.656
flat angles P-C4'-P energy: -26.954
tors. eta vs tors. theta energy: -55.849
Dist. restrs. and SS energy: 1.006 (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: 6
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -671.603673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.603673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.028550 (E_RNA)
where:
Base-Base interactions energy: -479.645
where: short stacking energy: -196.558
Base-Backbone interact. energy: -0.594
local terms energy: -191.789230
where:
bonds (distance) C4'-P energy: -40.403
bonds (distance) P-C4' energy: -33.312
flat angles C4'-P-C4' energy: -37.748
flat angles P-C4'-P energy: -31.691
tors. eta vs tors. theta energy: -48.635
Dist. restrs. and SS energy: 0.425 (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: 9
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -690.780907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.780907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.058192 (E_RNA)
where:
Base-Base interactions energy: -498.488
where: short stacking energy: -196.483
Base-Backbone interact. energy: -0.625
local terms energy: -191.944622
where:
bonds (distance) C4'-P energy: -29.053
bonds (distance) P-C4' energy: -36.130
flat angles C4'-P-C4' energy: -41.649
flat angles P-C4'-P energy: -30.496
tors. eta vs tors. theta energy: -54.616
Dist. restrs. and SS energy: 0.277 (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: 7
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -656.897249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.897249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.310520 (E_RNA)
where:
Base-Base interactions energy: -482.920
where: short stacking energy: -209.530
Base-Backbone interact. energy: -0.749
local terms energy: -173.641216
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -34.253
flat angles C4'-P-C4' energy: -42.317
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -55.961
Dist. restrs. and SS energy: 0.413 (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: 5
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -652.482475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.482475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.853157 (E_RNA)
where:
Base-Base interactions energy: -472.668
where: short stacking energy: -196.089
Base-Backbone interact. energy: -0.414
local terms energy: -179.770829
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -35.066
flat angles C4'-P-C4' energy: -41.149
flat angles P-C4'-P energy: -28.830
tors. eta vs tors. theta energy: -50.650
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -631.303579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.303579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.693213 (E_RNA)
where:
Base-Base interactions energy: -457.786
where: short stacking energy: -188.284
Base-Backbone interact. energy: -0.189
local terms energy: -173.717984
where:
bonds (distance) C4'-P energy: -22.333
bonds (distance) P-C4' energy: -32.700
flat angles C4'-P-C4' energy: -41.498
flat angles P-C4'-P energy: -29.627
tors. eta vs tors. theta energy: -47.560
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -626.974952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.974952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.300255 (E_RNA)
where:
Base-Base interactions energy: -455.072
where: short stacking energy: -170.869
Base-Backbone interact. energy: 0.444
local terms energy: -172.672318
where:
bonds (distance) C4'-P energy: -32.722
bonds (distance) P-C4' energy: -35.472
flat angles C4'-P-C4' energy: -36.822
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -44.016
Dist. restrs. and SS energy: 0.325 (S_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: 387
Temperature: 1.300000
Total energy: -608.560360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.560360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.370209 (E_RNA)
where:
Base-Base interactions energy: -436.990
where: short stacking energy: -169.725
Base-Backbone interact. energy: -0.589
local terms energy: -171.790638
where:
bonds (distance) C4'-P energy: -31.253
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -36.996
flat angles P-C4'-P energy: -22.010
tors. eta vs tors. theta energy: -50.617
Dist. restrs. and SS energy: 0.810 (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: 2
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -623.215402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.215402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.551116 (E_RNA)
where:
Base-Base interactions energy: -450.841
where: short stacking energy: -179.657
Base-Backbone interact. energy: 1.027
local terms energy: -173.736781
where:
bonds (distance) C4'-P energy: -36.950
bonds (distance) P-C4' energy: -33.679
flat angles C4'-P-C4' energy: -34.765
flat angles P-C4'-P energy: -22.759
tors. eta vs tors. theta energy: -45.584
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -739.089123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.089123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.225263 (E_RNA)
where:
Base-Base interactions energy: -541.396
where: short stacking energy: -211.337
Base-Backbone interact. energy: -0.376
local terms energy: -197.452749
where:
bonds (distance) C4'-P energy: -31.929
bonds (distance) P-C4' energy: -40.413
flat angles C4'-P-C4' energy: -42.871
flat angles P-C4'-P energy: -26.397
tors. eta vs tors. theta energy: -55.843
Dist. restrs. and SS energy: 0.136 (S_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: 388
Temperature: 0.950000
Total energy: -687.578944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.578944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.924020 (E_RNA)
where:
Base-Base interactions energy: -496.748
where: short stacking energy: -210.452
Base-Backbone interact. energy: -0.732
local terms energy: -190.444002
where:
bonds (distance) C4'-P energy: -31.453
bonds (distance) P-C4' energy: -34.088
flat angles C4'-P-C4' energy: -38.460
flat angles P-C4'-P energy: -27.649
tors. eta vs tors. theta energy: -58.794
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -702.084774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.084774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.191846 (E_RNA)
where:
Base-Base interactions energy: -504.543
where: short stacking energy: -207.962
Base-Backbone interact. energy: -0.537
local terms energy: -197.112030
where:
bonds (distance) C4'-P energy: -30.392
bonds (distance) P-C4' energy: -37.871
flat angles C4'-P-C4' energy: -36.079
flat angles P-C4'-P energy: -35.011
tors. eta vs tors. theta energy: -57.759
Dist. restrs. and SS energy: 0.107 (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: 388
Temperature: 1.050000
Total energy: -667.868588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.868588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.372244 (E_RNA)
where:
Base-Base interactions energy: -484.663
where: short stacking energy: -201.404
Base-Backbone interact. energy: -1.451
local terms energy: -182.258316
where:
bonds (distance) C4'-P energy: -36.333
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -36.967
flat angles P-C4'-P energy: -29.328
tors. eta vs tors. theta energy: -51.250
Dist. restrs. and SS energy: 0.504 (S_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: 388
Temperature: 1.100000
Total energy: -659.664292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.664292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.156988 (E_RNA)
where:
Base-Base interactions energy: -464.098
where: short stacking energy: -191.660
Base-Backbone interact. energy: -0.674
local terms energy: -195.384707
where:
bonds (distance) C4'-P energy: -34.271
bonds (distance) P-C4' energy: -37.914
flat angles C4'-P-C4' energy: -40.770
flat angles P-C4'-P energy: -31.465
tors. eta vs tors. theta energy: -50.964
Dist. restrs. and SS energy: 0.493 (S_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: 388
Temperature: 1.150000
Total energy: -642.044741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.044741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.039957 (E_RNA)
where:
Base-Base interactions energy: -458.420
where: short stacking energy: -202.790
Base-Backbone interact. energy: -0.949
local terms energy: -183.670447
where:
bonds (distance) C4'-P energy: -31.549
bonds (distance) P-C4' energy: -37.924
flat angles C4'-P-C4' energy: -39.683
flat angles P-C4'-P energy: -22.057
tors. eta vs tors. theta energy: -52.457
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -646.472895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.472895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.758105 (E_RNA)
where:
Base-Base interactions energy: -454.667
where: short stacking energy: -193.511
Base-Backbone interact. energy: 0.172
local terms energy: -192.263027
where:
bonds (distance) C4'-P energy: -35.510
bonds (distance) P-C4' energy: -25.759
flat angles C4'-P-C4' energy: -38.424
flat angles P-C4'-P energy: -34.283
tors. eta vs tors. theta energy: -58.288
Dist. restrs. and SS energy: 0.285 (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: 1
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -611.531176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.531176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.499002 (E_RNA)
where:
Base-Base interactions energy: -449.292
where: short stacking energy: -169.035
Base-Backbone interact. energy: -0.297
local terms energy: -164.910559
where:
bonds (distance) C4'-P energy: -30.677
bonds (distance) P-C4' energy: -26.365
flat angles C4'-P-C4' energy: -36.248
flat angles P-C4'-P energy: -25.145
tors. eta vs tors. theta energy: -46.474
Dist. restrs. and SS energy: 2.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -626.808503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.808503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.166749 (E_RNA)
where:
Base-Base interactions energy: -450.941
where: short stacking energy: -184.525
Base-Backbone interact. energy: -0.226
local terms energy: -176.000400
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -34.544
flat angles C4'-P-C4' energy: -37.668
flat angles P-C4'-P energy: -24.318
tors. eta vs tors. theta energy: -52.080
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -601.543252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.543252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.819782 (E_RNA)
where:
Base-Base interactions energy: -447.111
where: short stacking energy: -180.356
Base-Backbone interact. energy: 1.351
local terms energy: -156.059872
where:
bonds (distance) C4'-P energy: -22.144
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -30.021
flat angles P-C4'-P energy: -22.669
tors. eta vs tors. theta energy: -51.127
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -749.160152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.160152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.615930 (E_RNA)
where:
Base-Base interactions energy: -554.926
where: short stacking energy: -224.432
Base-Backbone interact. energy: -0.041
local terms energy: -194.649105
where:
bonds (distance) C4'-P energy: -25.679
bonds (distance) P-C4' energy: -39.946
flat angles C4'-P-C4' energy: -41.700
flat angles P-C4'-P energy: -31.165
tors. eta vs tors. theta energy: -56.159
Dist. restrs. and SS energy: 0.456 (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: 10
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -697.160515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.160515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.276313 (E_RNA)
where:
Base-Base interactions energy: -492.555
where: short stacking energy: -208.209
Base-Backbone interact. energy: -0.170
local terms energy: -204.551349
where:
bonds (distance) C4'-P energy: -37.125
bonds (distance) P-C4' energy: -35.414
flat angles C4'-P-C4' energy: -42.546
flat angles P-C4'-P energy: -31.620
tors. eta vs tors. theta energy: -57.846
Dist. restrs. and SS energy: 0.116 (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: 9
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -711.297135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.297135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.537090 (E_RNA)
where:
Base-Base interactions energy: -516.678
where: short stacking energy: -204.691
Base-Backbone interact. energy: 1.018
local terms energy: -195.877663
where:
bonds (distance) C4'-P energy: -40.892
bonds (distance) P-C4' energy: -33.249
flat angles C4'-P-C4' energy: -35.821
flat angles P-C4'-P energy: -30.923
tors. eta vs tors. theta energy: -54.992
Dist. restrs. and SS energy: 0.240 (S_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: 389
Temperature: 1.050000
Total energy: -668.039135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.039135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.572422 (E_RNA)
where:
Base-Base interactions energy: -473.413
where: short stacking energy: -188.680
Base-Backbone interact. energy: -0.322
local terms energy: -194.836723
where:
bonds (distance) C4'-P energy: -35.846
bonds (distance) P-C4' energy: -34.002
flat angles C4'-P-C4' energy: -43.698
flat angles P-C4'-P energy: -31.278
tors. eta vs tors. theta energy: -50.013
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -649.285339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.285339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.722972 (E_RNA)
where:
Base-Base interactions energy: -470.153
where: short stacking energy: -194.313
Base-Backbone interact. energy: 1.085
local terms energy: -180.654688
where:
bonds (distance) C4'-P energy: -33.337
bonds (distance) P-C4' energy: -35.597
flat angles C4'-P-C4' energy: -29.065
flat angles P-C4'-P energy: -31.247
tors. eta vs tors. theta energy: -51.409
Dist. restrs. and SS energy: 0.438 (S_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: 389
Temperature: 1.150000
Total energy: -658.779739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.779739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.998715 (E_RNA)
where:
Base-Base interactions energy: -466.769
where: short stacking energy: -191.892
Base-Backbone interact. energy: -1.175
local terms energy: -191.054116
where:
bonds (distance) C4'-P energy: -26.891
bonds (distance) P-C4' energy: -43.543
flat angles C4'-P-C4' energy: -36.314
flat angles P-C4'-P energy: -31.017
tors. eta vs tors. theta energy: -53.289
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -632.315770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.315770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.805267 (E_RNA)
where:
Base-Base interactions energy: -462.431
where: short stacking energy: -182.705
Base-Backbone interact. energy: -0.256
local terms energy: -170.118479
where:
bonds (distance) C4'-P energy: -33.135
bonds (distance) P-C4' energy: -31.758
flat angles C4'-P-C4' energy: -32.649
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -50.295
Dist. restrs. and SS energy: 0.489 (S_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: 389
Temperature: 1.250000
Total energy: -613.959157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.959157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.324782 (E_RNA)
where:
Base-Base interactions energy: -435.560
where: short stacking energy: -177.117
Base-Backbone interact. energy: -0.800
local terms energy: -178.964953
where:
bonds (distance) C4'-P energy: -29.417
bonds (distance) P-C4' energy: -39.891
flat angles C4'-P-C4' energy: -37.999
flat angles P-C4'-P energy: -19.222
tors. eta vs tors. theta energy: -52.436
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -625.336415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.336415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.478200 (E_RNA)
where:
Base-Base interactions energy: -450.466
where: short stacking energy: -178.375
Base-Backbone interact. energy: -1.303
local terms energy: -173.708635
where:
bonds (distance) C4'-P energy: -31.181
bonds (distance) P-C4' energy: -31.718
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -25.890
tors. eta vs tors. theta energy: -50.854
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -603.572779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.572779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.739967 (E_RNA)
where:
Base-Base interactions energy: -437.007
where: short stacking energy: -178.671
Base-Backbone interact. energy: -0.410
local terms energy: -167.322327
where:
bonds (distance) C4'-P energy: -35.621
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -35.386
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -48.497
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -744.031788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.031788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.589622 (E_RNA)
where:
Base-Base interactions energy: -530.545
where: short stacking energy: -218.043
Base-Backbone interact. energy: -1.201
local terms energy: -212.843468
where:
bonds (distance) C4'-P energy: -34.802
bonds (distance) P-C4' energy: -38.929
flat angles C4'-P-C4' energy: -45.377
flat angles P-C4'-P energy: -36.102
tors. eta vs tors. theta energy: -57.634
Dist. restrs. and SS energy: 0.558 (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: 10
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -697.750770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.750770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.001229 (E_RNA)
where:
Base-Base interactions energy: -496.298
where: short stacking energy: -206.940
Base-Backbone interact. energy: 1.215
local terms energy: -202.918096
where:
bonds (distance) C4'-P energy: -37.289
bonds (distance) P-C4' energy: -36.586
flat angles C4'-P-C4' energy: -38.913
flat angles P-C4'-P energy: -34.783
tors. eta vs tors. theta energy: -55.347
Dist. restrs. and SS energy: 0.250 (S_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: 390
Temperature: 1.000000
Total energy: -701.298741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.298741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.942001 (E_RNA)
where:
Base-Base interactions energy: -509.340
where: short stacking energy: -201.530
Base-Backbone interact. energy: -1.337
local terms energy: -191.264232
where:
bonds (distance) C4'-P energy: -36.943
bonds (distance) P-C4' energy: -33.185
flat angles C4'-P-C4' energy: -40.019
flat angles P-C4'-P energy: -28.454
tors. eta vs tors. theta energy: -52.664
Dist. restrs. and SS energy: 0.643 (S_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: 390
Temperature: 1.050000
Total energy: -670.411783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.411783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.958439 (E_RNA)
where:
Base-Base interactions energy: -476.059
where: short stacking energy: -195.355
Base-Backbone interact. energy: 0.780
local terms energy: -195.679397
where:
bonds (distance) C4'-P energy: -30.889
bonds (distance) P-C4' energy: -39.054
flat angles C4'-P-C4' energy: -38.671
flat angles P-C4'-P energy: -29.562
tors. eta vs tors. theta energy: -57.503
Dist. restrs. and SS energy: 0.547 (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: 390
Temperature: 1.100000
Total energy: -662.097056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.097056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.308448 (E_RNA)
where:
Base-Base interactions energy: -478.879
where: short stacking energy: -193.815
Base-Backbone interact. energy: -0.641
local terms energy: -182.788083
where:
bonds (distance) C4'-P energy: -35.321
bonds (distance) P-C4' energy: -34.258
flat angles C4'-P-C4' energy: -39.768
flat angles P-C4'-P energy: -24.403
tors. eta vs tors. theta energy: -49.038
Dist. restrs. and SS energy: 0.211 (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: 4
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -641.834449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.834449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.129127 (E_RNA)
where:
Base-Base interactions energy: -457.202
where: short stacking energy: -187.794
Base-Backbone interact. energy: -1.127
local terms energy: -183.800576
where:
bonds (distance) C4'-P energy: -31.962
bonds (distance) P-C4' energy: -32.110
flat angles C4'-P-C4' energy: -38.243
flat angles P-C4'-P energy: -26.085
tors. eta vs tors. theta energy: -55.401
Dist. restrs. and SS energy: 0.295 (S_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: -622.047245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.047245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.910797 (E_RNA)
where:
Base-Base interactions energy: -435.280
where: short stacking energy: -172.220
Base-Backbone interact. energy: -0.096
local terms energy: -187.534376
where:
bonds (distance) C4'-P energy: -32.588
bonds (distance) P-C4' energy: -42.252
flat angles C4'-P-C4' energy: -37.390
flat angles P-C4'-P energy: -21.768
tors. eta vs tors. theta energy: -53.535
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -621.689316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.689316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.689904 (E_RNA)
where:
Base-Base interactions energy: -445.393
where: short stacking energy: -181.319
Base-Backbone interact. energy: -0.792
local terms energy: -176.505367
where:
bonds (distance) C4'-P energy: -29.124
bonds (distance) P-C4' energy: -32.933
flat angles C4'-P-C4' energy: -40.507
flat angles P-C4'-P energy: -26.656
tors. eta vs tors. theta energy: -47.284
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -608.973569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.973569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.777871 (E_RNA)
where:
Base-Base interactions energy: -440.935
where: short stacking energy: -192.507
Base-Backbone interact. energy: -0.421
local terms energy: -168.422583
where:
bonds (distance) C4'-P energy: -29.631
bonds (distance) P-C4' energy: -34.886
flat angles C4'-P-C4' energy: -29.491
flat angles P-C4'-P energy: -19.848
tors. eta vs tors. theta energy: -54.567
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -624.007300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.007300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.705688 (E_RNA)
where:
Base-Base interactions energy: -449.221
where: short stacking energy: -178.525
Base-Backbone interact. energy: -0.388
local terms energy: -175.096568
where:
bonds (distance) C4'-P energy: -36.049
bonds (distance) P-C4' energy: -30.070
flat angles C4'-P-C4' energy: -38.234
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -50.907
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -751.796664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.796664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.847774 (E_RNA)
where:
Base-Base interactions energy: -549.224
where: short stacking energy: -212.513
Base-Backbone interact. energy: -0.266
local terms energy: -202.357036
where:
bonds (distance) C4'-P energy: -36.152
bonds (distance) P-C4' energy: -36.566
flat angles C4'-P-C4' energy: -41.136
flat angles P-C4'-P energy: -31.674
tors. eta vs tors. theta energy: -56.830
Dist. restrs. and SS energy: 0.051 (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: 10
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -690.834162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.834162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.110926 (E_RNA)
where:
Base-Base interactions energy: -490.112
where: short stacking energy: -209.550
Base-Backbone interact. energy: -0.245
local terms energy: -200.753311
where:
bonds (distance) C4'-P energy: -33.310
bonds (distance) P-C4' energy: -40.541
flat angles C4'-P-C4' energy: -39.542
flat angles P-C4'-P energy: -31.135
tors. eta vs tors. theta energy: -56.226
Dist. restrs. and SS energy: 0.277 (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: 9
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -702.032468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.032468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.408343 (E_RNA)
where:
Base-Base interactions energy: -498.302
where: short stacking energy: -199.331
Base-Backbone interact. energy: -0.413
local terms energy: -203.693904
where:
bonds (distance) C4'-P energy: -35.265
bonds (distance) P-C4' energy: -39.511
flat angles C4'-P-C4' energy: -46.967
flat angles P-C4'-P energy: -27.394
tors. eta vs tors. theta energy: -54.556
Dist. restrs. and SS energy: 0.376 (S_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: 391
Temperature: 1.050000
Total energy: -674.316806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.316806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.645068 (E_RNA)
where:
Base-Base interactions energy: -473.631
where: short stacking energy: -196.353
Base-Backbone interact. energy: -0.891
local terms energy: -200.123391
where:
bonds (distance) C4'-P energy: -37.565
bonds (distance) P-C4' energy: -32.995
flat angles C4'-P-C4' energy: -41.722
flat angles P-C4'-P energy: -32.077
tors. eta vs tors. theta energy: -55.765
Dist. restrs. and SS energy: 0.328 (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: 391
Temperature: 1.100000
Total energy: -653.653625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.653625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.060392 (E_RNA)
where:
Base-Base interactions energy: -463.601
where: short stacking energy: -193.742
Base-Backbone interact. energy: -0.643
local terms energy: -189.815925
where:
bonds (distance) C4'-P energy: -28.438
bonds (distance) P-C4' energy: -37.753
flat angles C4'-P-C4' energy: -41.041
flat angles P-C4'-P energy: -28.070
tors. eta vs tors. theta energy: -54.514
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -644.295709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.295709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.593228 (E_RNA)
where:
Base-Base interactions energy: -467.840
where: short stacking energy: -191.112
Base-Backbone interact. energy: -0.388
local terms energy: -176.365126
where:
bonds (distance) C4'-P energy: -27.561
bonds (distance) P-C4' energy: -36.389
flat angles C4'-P-C4' energy: -37.795
flat angles P-C4'-P energy: -25.987
tors. eta vs tors. theta energy: -48.633
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -634.623197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.623197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.243853 (E_RNA)
where:
Base-Base interactions energy: -456.599
where: short stacking energy: -188.624
Base-Backbone interact. energy: -2.311
local terms energy: -176.333630
where:
bonds (distance) C4'-P energy: -30.595
bonds (distance) P-C4' energy: -27.628
flat angles C4'-P-C4' energy: -38.837
flat angles P-C4'-P energy: -26.820
tors. eta vs tors. theta energy: -52.453
Dist. restrs. and SS energy: 0.621 (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: 2
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -641.548729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.548729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.218184 (E_RNA)
where:
Base-Base interactions energy: -461.826
where: short stacking energy: -191.601
Base-Backbone interact. energy: 1.302
local terms energy: -181.694210
where:
bonds (distance) C4'-P energy: -33.559
bonds (distance) P-C4' energy: -21.741
flat angles C4'-P-C4' energy: -36.145
flat angles P-C4'-P energy: -34.497
tors. eta vs tors. theta energy: -55.752
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -612.212079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.212079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.781857 (E_RNA)
where:
Base-Base interactions energy: -442.347
where: short stacking energy: -188.829
Base-Backbone interact. energy: -0.404
local terms energy: -170.031117
where:
bonds (distance) C4'-P energy: -27.857
bonds (distance) P-C4' energy: -26.387
flat angles C4'-P-C4' energy: -41.805
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -52.620
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -594.786518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.786518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.123134 (E_RNA)
where:
Base-Base interactions energy: -404.749
where: short stacking energy: -163.337
Base-Backbone interact. energy: -0.199
local terms energy: -191.175351
where:
bonds (distance) C4'-P energy: -37.241
bonds (distance) P-C4' energy: -38.256
flat angles C4'-P-C4' energy: -44.990
flat angles P-C4'-P energy: -25.420
tors. eta vs tors. theta energy: -45.268
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -736.606617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.606617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.841098 (E_RNA)
where:
Base-Base interactions energy: -529.227
where: short stacking energy: -210.424
Base-Backbone interact. energy: -1.377
local terms energy: -206.236689
where:
bonds (distance) C4'-P energy: -40.135
bonds (distance) P-C4' energy: -36.902
flat angles C4'-P-C4' energy: -40.092
flat angles P-C4'-P energy: -33.975
tors. eta vs tors. theta energy: -55.132
Dist. restrs. and SS energy: 0.234 (S_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: 392
Temperature: 0.950000
Total energy: -706.140877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.140877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.244056 (E_RNA)
where:
Base-Base interactions energy: -498.697
where: short stacking energy: -202.399
Base-Backbone interact. energy: -0.443
local terms energy: -207.104280
where:
bonds (distance) C4'-P energy: -39.766
bonds (distance) P-C4' energy: -37.765
flat angles C4'-P-C4' energy: -40.302
flat angles P-C4'-P energy: -35.513
tors. eta vs tors. theta energy: -53.758
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -687.209761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.209761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.449651 (E_RNA)
where:
Base-Base interactions energy: -500.837
where: short stacking energy: -209.922
Base-Backbone interact. energy: -0.523
local terms energy: -186.089040
where:
bonds (distance) C4'-P energy: -33.233
bonds (distance) P-C4' energy: -34.889
flat angles C4'-P-C4' energy: -38.936
flat angles P-C4'-P energy: -27.010
tors. eta vs tors. theta energy: -52.022
Dist. restrs. and SS energy: 0.240 (S_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: 392
Temperature: 1.050000
Total energy: -667.672195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.672195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.905610 (E_RNA)
where:
Base-Base interactions energy: -475.774
where: short stacking energy: -191.983
Base-Backbone interact. energy: -0.599
local terms energy: -191.532410
where:
bonds (distance) C4'-P energy: -33.689
bonds (distance) P-C4' energy: -36.500
flat angles C4'-P-C4' energy: -35.273
flat angles P-C4'-P energy: -33.515
tors. eta vs tors. theta energy: -52.555
Dist. restrs. and SS energy: 0.233 (S_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: 392
Temperature: 1.100000
Total energy: -662.388426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.388426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.759682 (E_RNA)
where:
Base-Base interactions energy: -471.524
where: short stacking energy: -194.310
Base-Backbone interact. energy: -0.714
local terms energy: -190.521455
where:
bonds (distance) C4'-P energy: -26.921
bonds (distance) P-C4' energy: -36.729
flat angles C4'-P-C4' energy: -45.252
flat angles P-C4'-P energy: -30.063
tors. eta vs tors. theta energy: -51.555
Dist. restrs. and SS energy: 0.371 (S_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: 392
Temperature: 1.150000
Total energy: -648.905484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.905484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.662219 (E_RNA)
where:
Base-Base interactions energy: -461.413
where: short stacking energy: -194.513
Base-Backbone interact. energy: -0.815
local terms energy: -187.433731
where:
bonds (distance) C4'-P energy: -32.219
bonds (distance) P-C4' energy: -38.694
flat angles C4'-P-C4' energy: -41.604
flat angles P-C4'-P energy: -25.464
tors. eta vs tors. theta energy: -49.453
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -646.988123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.988123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.300055 (E_RNA)
where:
Base-Base interactions energy: -479.217
where: short stacking energy: -200.763
Base-Backbone interact. energy: -0.968
local terms energy: -167.114821
where:
bonds (distance) C4'-P energy: -21.598
bonds (distance) P-C4' energy: -27.685
flat angles C4'-P-C4' energy: -40.515
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -55.222
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -624.616706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.616706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.234434 (E_RNA)
where:
Base-Base interactions energy: -450.187
where: short stacking energy: -191.509
Base-Backbone interact. energy: -0.834
local terms energy: -174.213214
where:
bonds (distance) C4'-P energy: -28.526
bonds (distance) P-C4' energy: -24.536
flat angles C4'-P-C4' energy: -40.825
flat angles P-C4'-P energy: -26.821
tors. eta vs tors. theta energy: -53.505
Dist. restrs. and SS energy: 0.618 (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: 7
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -619.674382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.674382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.371438 (E_RNA)
where:
Base-Base interactions energy: -454.762
where: short stacking energy: -186.212
Base-Backbone interact. energy: -0.366
local terms energy: -165.243705
where:
bonds (distance) C4'-P energy: -26.153
bonds (distance) P-C4' energy: -30.580
flat angles C4'-P-C4' energy: -34.314
flat angles P-C4'-P energy: -24.984
tors. eta vs tors. theta energy: -49.214
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -608.229288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.229288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.326136 (E_RNA)
where:
Base-Base interactions energy: -431.387
where: short stacking energy: -177.433
Base-Backbone interact. energy: 1.343
local terms energy: -179.281914
where:
bonds (distance) C4'-P energy: -33.509
bonds (distance) P-C4' energy: -22.279
flat angles C4'-P-C4' energy: -40.579
flat angles P-C4'-P energy: -30.103
tors. eta vs tors. theta energy: -52.812
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -741.355506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.355506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.513372 (E_RNA)
where:
Base-Base interactions energy: -534.354
where: short stacking energy: -211.349
Base-Backbone interact. energy: -0.522
local terms energy: -206.637322
where:
bonds (distance) C4'-P energy: -42.312
bonds (distance) P-C4' energy: -41.463
flat angles C4'-P-C4' energy: -38.784
flat angles P-C4'-P energy: -30.211
tors. eta vs tors. theta energy: -53.868
Dist. restrs. and SS energy: 0.158 (S_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: 393
Temperature: 0.950000
Total energy: -696.574021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.574021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.989014 (E_RNA)
where:
Base-Base interactions energy: -487.478
where: short stacking energy: -207.103
Base-Backbone interact. energy: -0.032
local terms energy: -209.479291
where:
bonds (distance) C4'-P energy: -39.883
bonds (distance) P-C4' energy: -39.080
flat angles C4'-P-C4' energy: -43.490
flat angles P-C4'-P energy: -28.220
tors. eta vs tors. theta energy: -58.807
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -690.027547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.027547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.283984 (E_RNA)
where:
Base-Base interactions energy: -483.138
where: short stacking energy: -195.003
Base-Backbone interact. energy: -0.664
local terms energy: -206.482224
where:
bonds (distance) C4'-P energy: -41.524
bonds (distance) P-C4' energy: -36.411
flat angles C4'-P-C4' energy: -45.353
flat angles P-C4'-P energy: -29.593
tors. eta vs tors. theta energy: -53.600
Dist. restrs. and SS energy: 0.256 (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: 1
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -698.924664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.924664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.366581 (E_RNA)
where:
Base-Base interactions energy: -497.272
where: short stacking energy: -191.823
Base-Backbone interact. energy: -1.039
local terms energy: -201.056011
where:
bonds (distance) C4'-P energy: -40.332
bonds (distance) P-C4' energy: -36.367
flat angles C4'-P-C4' energy: -41.522
flat angles P-C4'-P energy: -32.203
tors. eta vs tors. theta energy: -50.632
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -668.146937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.146937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.482996 (E_RNA)
where:
Base-Base interactions energy: -479.888
where: short stacking energy: -190.219
Base-Backbone interact. energy: -0.306
local terms energy: -188.289000
where:
bonds (distance) C4'-P energy: -33.765
bonds (distance) P-C4' energy: -37.790
flat angles C4'-P-C4' energy: -37.128
flat angles P-C4'-P energy: -25.303
tors. eta vs tors. theta energy: -54.303
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -655.717177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.717177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.965746 (E_RNA)
where:
Base-Base interactions energy: -467.358
where: short stacking energy: -183.383
Base-Backbone interact. energy: -0.666
local terms energy: -187.942422
where:
bonds (distance) C4'-P energy: -34.681
bonds (distance) P-C4' energy: -40.231
flat angles C4'-P-C4' energy: -38.768
flat angles P-C4'-P energy: -26.527
tors. eta vs tors. theta energy: -47.735
Dist. restrs. and SS energy: 0.249 (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: 5
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -641.776895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.776895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.027732 (E_RNA)
where:
Base-Base interactions energy: -464.993
where: short stacking energy: -186.954
Base-Backbone interact. energy: 0.496
local terms energy: -177.530146
where:
bonds (distance) C4'-P energy: -31.453
bonds (distance) P-C4' energy: -27.884
flat angles C4'-P-C4' energy: -41.066
flat angles P-C4'-P energy: -26.030
tors. eta vs tors. theta energy: -51.098
Dist. restrs. and SS energy: 0.251 (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: 7
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -632.869142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.869142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.192554 (E_RNA)
where:
Base-Base interactions energy: -455.570
where: short stacking energy: -174.557
Base-Backbone interact. energy: -1.007
local terms energy: -176.615013
where:
bonds (distance) C4'-P energy: -32.276
bonds (distance) P-C4' energy: -39.656
flat angles C4'-P-C4' energy: -34.047
flat angles P-C4'-P energy: -21.916
tors. eta vs tors. theta energy: -48.721
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -619.960771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.960771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.258042 (E_RNA)
where:
Base-Base interactions energy: -444.872
where: short stacking energy: -169.500
Base-Backbone interact. energy: -2.599
local terms energy: -172.786299
where:
bonds (distance) C4'-P energy: -30.555
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -35.578
flat angles P-C4'-P energy: -29.292
tors. eta vs tors. theta energy: -47.769
Dist. restrs. and SS energy: 0.297 (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: 8
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -598.434159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.434159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.872079 (E_RNA)
where:
Base-Base interactions energy: -442.067
where: short stacking energy: -168.688
Base-Backbone interact. energy: -0.410
local terms energy: -156.395572
where:
bonds (distance) C4'-P energy: -33.129
bonds (distance) P-C4' energy: -28.222
flat angles C4'-P-C4' energy: -27.341
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -44.919
Dist. restrs. and SS energy: 0.438 (S_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: 394
Temperature: 0.900000
Total energy: -710.782107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.782107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.993439 (E_RNA)
where:
Base-Base interactions energy: -512.418
where: short stacking energy: -215.764
Base-Backbone interact. energy: 0.162
local terms energy: -198.737781
where:
bonds (distance) C4'-P energy: -33.882
bonds (distance) P-C4' energy: -39.784
flat angles C4'-P-C4' energy: -45.424
flat angles P-C4'-P energy: -24.091
tors. eta vs tors. theta energy: -55.556
Dist. restrs. and SS energy: 0.211 (S_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: 394
Temperature: 0.950000
Total energy: -736.418085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.418085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.907725 (E_RNA)
where:
Base-Base interactions energy: -528.687
where: short stacking energy: -212.105
Base-Backbone interact. energy: -0.828
local terms energy: -207.392831
where:
bonds (distance) C4'-P energy: -34.891
bonds (distance) P-C4' energy: -38.977
flat angles C4'-P-C4' energy: -42.642
flat angles P-C4'-P energy: -35.220
tors. eta vs tors. theta energy: -55.662
Dist. restrs. and SS energy: 0.490 (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: 1
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -699.785424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.785424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.842546 (E_RNA)
where:
Base-Base interactions energy: -504.333
where: short stacking energy: -198.958
Base-Backbone interact. energy: -1.245
local terms energy: -194.265009
where:
bonds (distance) C4'-P energy: -30.964
bonds (distance) P-C4' energy: -39.580
flat angles C4'-P-C4' energy: -41.141
flat angles P-C4'-P energy: -30.402
tors. eta vs tors. theta energy: -52.179
Dist. restrs. and SS energy: 0.057 (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: 394
Temperature: 1.050000
Total energy: -667.297023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.297023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.725878 (E_RNA)
where:
Base-Base interactions energy: -479.753
where: short stacking energy: -208.962
Base-Backbone interact. energy: -0.207
local terms energy: -187.765944
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -35.840
flat angles C4'-P-C4' energy: -42.403
flat angles P-C4'-P energy: -27.680
tors. eta vs tors. theta energy: -54.552
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -645.811812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.811812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.400395 (E_RNA)
where:
Base-Base interactions energy: -467.839
where: short stacking energy: -195.322
Base-Backbone interact. energy: -0.580
local terms energy: -177.981349
where:
bonds (distance) C4'-P energy: -30.253
bonds (distance) P-C4' energy: -22.880
flat angles C4'-P-C4' energy: -37.656
flat angles P-C4'-P energy: -32.504
tors. eta vs tors. theta energy: -54.688
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -668.522419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.522419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.099922 (E_RNA)
where:
Base-Base interactions energy: -480.329
where: short stacking energy: -194.104
Base-Backbone interact. energy: -1.002
local terms energy: -187.769515
where:
bonds (distance) C4'-P energy: -32.692
bonds (distance) P-C4' energy: -30.762
flat angles C4'-P-C4' energy: -38.235
flat angles P-C4'-P energy: -31.241
tors. eta vs tors. theta energy: -54.839
Dist. restrs. and SS energy: 0.578 (S_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: 394
Temperature: 1.200000
Total energy: -635.346513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.346513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.717834 (E_RNA)
where:
Base-Base interactions energy: -454.647
where: short stacking energy: -186.752
Base-Backbone interact. energy: 1.892
local terms energy: -182.962599
where:
bonds (distance) C4'-P energy: -38.420
bonds (distance) P-C4' energy: -28.497
flat angles C4'-P-C4' energy: -40.038
flat angles P-C4'-P energy: -25.447
tors. eta vs tors. theta energy: -50.561
Dist. restrs. and SS energy: 0.371 (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: 5
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -619.042300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.042300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.554451 (E_RNA)
where:
Base-Base interactions energy: -441.649
where: short stacking energy: -177.142
Base-Backbone interact. energy: -0.354
local terms energy: -177.551907
where:
bonds (distance) C4'-P energy: -32.785
bonds (distance) P-C4' energy: -32.191
flat angles C4'-P-C4' energy: -38.696
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -49.767
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -601.652606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.652606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.920243 (E_RNA)
where:
Base-Base interactions energy: -439.848
where: short stacking energy: -172.607
Base-Backbone interact. energy: -0.305
local terms energy: -161.766896
where:
bonds (distance) C4'-P energy: -30.892
bonds (distance) P-C4' energy: -26.296
flat angles C4'-P-C4' energy: -33.257
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -49.313
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -593.837728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.837728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.043115 (E_RNA)
where:
Base-Base interactions energy: -438.794
where: short stacking energy: -179.016
Base-Backbone interact. energy: -0.080
local terms energy: -155.169125
where:
bonds (distance) C4'-P energy: -24.116
bonds (distance) P-C4' energy: -30.603
flat angles C4'-P-C4' energy: -35.671
flat angles P-C4'-P energy: -19.471
tors. eta vs tors. theta energy: -45.308
Dist. restrs. and SS energy: 0.205 (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: 10
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -698.517066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.517066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.913344 (E_RNA)
where:
Base-Base interactions energy: -493.485
where: short stacking energy: -211.368
Base-Backbone interact. energy: -0.296
local terms energy: -205.132239
where:
bonds (distance) C4'-P energy: -42.787
bonds (distance) P-C4' energy: -41.541
flat angles C4'-P-C4' energy: -36.252
flat angles P-C4'-P energy: -27.952
tors. eta vs tors. theta energy: -56.600
Dist. restrs. and SS energy: 0.396 (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: 3
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -742.900475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.900475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.302541 (E_RNA)
where:
Base-Base interactions energy: -537.275
where: short stacking energy: -211.606
Base-Backbone interact. energy: -1.290
local terms energy: -204.737117
where:
bonds (distance) C4'-P energy: -35.073
bonds (distance) P-C4' energy: -36.200
flat angles C4'-P-C4' energy: -43.635
flat angles P-C4'-P energy: -31.347
tors. eta vs tors. theta energy: -58.483
Dist. restrs. and SS energy: 0.402 (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: 1
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -683.871019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.871019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.346851 (E_RNA)
where:
Base-Base interactions energy: -489.952
where: short stacking energy: -194.703
Base-Backbone interact. energy: -1.298
local terms energy: -193.097485
where:
bonds (distance) C4'-P energy: -36.394
bonds (distance) P-C4' energy: -34.390
flat angles C4'-P-C4' energy: -42.256
flat angles P-C4'-P energy: -27.673
tors. eta vs tors. theta energy: -52.385
Dist. restrs. and SS energy: 0.476 (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: 2
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -688.215605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.215605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.138176 (E_RNA)
where:
Base-Base interactions energy: -488.850
where: short stacking energy: -212.621
Base-Backbone interact. energy: -1.374
local terms energy: -198.914369
where:
bonds (distance) C4'-P energy: -37.060
bonds (distance) P-C4' energy: -23.945
flat angles C4'-P-C4' energy: -44.383
flat angles P-C4'-P energy: -29.519
tors. eta vs tors. theta energy: -64.008
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -660.109316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.109316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.585150 (E_RNA)
where:
Base-Base interactions energy: -472.033
where: short stacking energy: -200.450
Base-Backbone interact. energy: -0.240
local terms energy: -188.312019
where:
bonds (distance) C4'-P energy: -36.359
bonds (distance) P-C4' energy: -30.406
flat angles C4'-P-C4' energy: -38.041
flat angles P-C4'-P energy: -29.614
tors. eta vs tors. theta energy: -53.892
Dist. restrs. and SS energy: 0.476 (S_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: 395
Temperature: 1.150000
Total energy: -654.724191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.724191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.225945 (E_RNA)
where:
Base-Base interactions energy: -472.502
where: short stacking energy: -182.531
Base-Backbone interact. energy: 1.639
local terms energy: -184.362918
where:
bonds (distance) C4'-P energy: -33.489
bonds (distance) P-C4' energy: -31.407
flat angles C4'-P-C4' energy: -41.565
flat angles P-C4'-P energy: -28.047
tors. eta vs tors. theta energy: -49.855
Dist. restrs. and SS energy: 0.502 (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: 7
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -638.192770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.192770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.614907 (E_RNA)
where:
Base-Base interactions energy: -454.166
where: short stacking energy: -181.476
Base-Backbone interact. energy: -0.165
local terms energy: -184.283729
where:
bonds (distance) C4'-P energy: -34.052
bonds (distance) P-C4' energy: -41.572
flat angles C4'-P-C4' energy: -38.426
flat angles P-C4'-P energy: -22.005
tors. eta vs tors. theta energy: -48.229
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -614.083274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.083274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.825919 (E_RNA)
where:
Base-Base interactions energy: -439.572
where: short stacking energy: -177.187
Base-Backbone interact. energy: -0.289
local terms energy: -174.964245
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -28.576
flat angles C4'-P-C4' energy: -40.329
flat angles P-C4'-P energy: -26.501
tors. eta vs tors. theta energy: -53.432
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -538.136162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.136162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.578175 (E_RNA)
where:
Base-Base interactions energy: -378.220
where: short stacking energy: -144.686
Base-Backbone interact. energy: -0.813
local terms energy: -165.545010
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -31.518
flat angles C4'-P-C4' energy: -38.161
flat angles P-C4'-P energy: -31.190
tors. eta vs tors. theta energy: -38.599
Dist. restrs. and SS energy: 6.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -593.496163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.496163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.091771 (E_RNA)
where:
Base-Base interactions energy: -443.061
where: short stacking energy: -178.683
Base-Backbone interact. energy: -0.004
local terms energy: -151.027253
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -26.434
flat angles C4'-P-C4' energy: -25.809
flat angles P-C4'-P energy: -21.101
tors. eta vs tors. theta energy: -52.144
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -745.604801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.604801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.742079 (E_RNA)
where:
Base-Base interactions energy: -538.100
where: short stacking energy: -209.482
Base-Backbone interact. energy: -0.263
local terms energy: -207.379234
where:
bonds (distance) C4'-P energy: -36.631
bonds (distance) P-C4' energy: -41.639
flat angles C4'-P-C4' energy: -40.335
flat angles P-C4'-P energy: -32.079
tors. eta vs tors. theta energy: -56.696
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -692.547487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.547487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.734370 (E_RNA)
where:
Base-Base interactions energy: -495.720
where: short stacking energy: -196.884
Base-Backbone interact. energy: 0.001
local terms energy: -197.014937
where:
bonds (distance) C4'-P energy: -34.100
bonds (distance) P-C4' energy: -34.972
flat angles C4'-P-C4' energy: -40.769
flat angles P-C4'-P energy: -30.918
tors. eta vs tors. theta energy: -56.256
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -688.246995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.246995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.837400 (E_RNA)
where:
Base-Base interactions energy: -498.847
where: short stacking energy: -209.961
Base-Backbone interact. energy: -1.300
local terms energy: -188.690349
where:
bonds (distance) C4'-P energy: -34.709
bonds (distance) P-C4' energy: -31.606
flat angles C4'-P-C4' energy: -37.612
flat angles P-C4'-P energy: -29.766
tors. eta vs tors. theta energy: -54.998
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -672.909088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.909088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.223129 (E_RNA)
where:
Base-Base interactions energy: -491.329
where: short stacking energy: -203.685
Base-Backbone interact. energy: 1.549
local terms energy: -183.443144
where:
bonds (distance) C4'-P energy: -30.608
bonds (distance) P-C4' energy: -39.319
flat angles C4'-P-C4' energy: -36.493
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -55.438
Dist. restrs. and SS energy: 0.314 (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: 9
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -668.129973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.129973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.559531 (E_RNA)
where:
Base-Base interactions energy: -471.886
where: short stacking energy: -200.632
Base-Backbone interact. energy: -0.896
local terms energy: -195.777200
where:
bonds (distance) C4'-P energy: -38.739
bonds (distance) P-C4' energy: -31.950
flat angles C4'-P-C4' energy: -41.281
flat angles P-C4'-P energy: -32.123
tors. eta vs tors. theta energy: -51.684
Dist. restrs. and SS energy: 0.430 (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: 6
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -636.758825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.758825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.931826 (E_RNA)
where:
Base-Base interactions energy: -452.335
where: short stacking energy: -181.139
Base-Backbone interact. energy: -0.337
local terms energy: -184.259693
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -36.854
flat angles C4'-P-C4' energy: -43.526
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -50.181
Dist. restrs. and SS energy: 0.173 (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: 5
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -649.349423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.349423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.670060 (E_RNA)
where:
Base-Base interactions energy: -466.688
where: short stacking energy: -191.519
Base-Backbone interact. energy: 2.195
local terms energy: -185.176631
where:
bonds (distance) C4'-P energy: -35.351
bonds (distance) P-C4' energy: -33.828
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -32.826
tors. eta vs tors. theta energy: -50.443
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -632.211620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.211620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.531911 (E_RNA)
where:
Base-Base interactions energy: -466.770
where: short stacking energy: -191.925
Base-Backbone interact. energy: 0.831
local terms energy: -166.592794
where:
bonds (distance) C4'-P energy: -20.316
bonds (distance) P-C4' energy: -27.241
flat angles C4'-P-C4' energy: -37.364
flat angles P-C4'-P energy: -25.620
tors. eta vs tors. theta energy: -56.051
Dist. restrs. and SS energy: 0.320 (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: 8
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -614.571596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.571596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.037417 (E_RNA)
where:
Base-Base interactions energy: -447.228
where: short stacking energy: -180.111
Base-Backbone interact. energy: -0.709
local terms energy: -167.100927
where:
bonds (distance) C4'-P energy: -23.655
bonds (distance) P-C4' energy: -31.871
flat angles C4'-P-C4' energy: -36.334
flat angles P-C4'-P energy: -26.667
tors. eta vs tors. theta energy: -48.573
Dist. restrs. and SS energy: 0.466 (S_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: 396
Temperature: 1.350000
Total energy: -580.165507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.165507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.202311 (E_RNA)
where:
Base-Base interactions energy: -414.593
where: short stacking energy: -171.814
Base-Backbone interact. energy: -0.044
local terms energy: -166.565551
where:
bonds (distance) C4'-P energy: -21.941
bonds (distance) P-C4' energy: -32.630
flat angles C4'-P-C4' energy: -33.032
flat angles P-C4'-P energy: -31.977
tors. eta vs tors. theta energy: -46.987
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -748.752266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.752266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.979402 (E_RNA)
where:
Base-Base interactions energy: -549.771
where: short stacking energy: -213.543
Base-Backbone interact. energy: -1.815
local terms energy: -197.393104
where:
bonds (distance) C4'-P energy: -34.723
bonds (distance) P-C4' energy: -35.092
flat angles C4'-P-C4' energy: -40.185
flat angles P-C4'-P energy: -32.868
tors. eta vs tors. theta energy: -54.524
Dist. restrs. and SS energy: 0.227 (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: 10
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -699.779755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.779755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.893308 (E_RNA)
where:
Base-Base interactions energy: -496.658
where: short stacking energy: -197.298
Base-Backbone interact. energy: 4.012
local terms energy: -207.248056
where:
bonds (distance) C4'-P energy: -39.051
bonds (distance) P-C4' energy: -36.808
flat angles C4'-P-C4' energy: -45.754
flat angles P-C4'-P energy: -29.151
tors. eta vs tors. theta energy: -56.485
Dist. restrs. and SS energy: 0.114 (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: 1
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -686.442047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.442047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.607506 (E_RNA)
where:
Base-Base interactions energy: -498.121
where: short stacking energy: -200.378
Base-Backbone interact. energy: -1.640
local terms energy: -186.846949
where:
bonds (distance) C4'-P energy: -31.757
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -45.095
flat angles P-C4'-P energy: -28.432
tors. eta vs tors. theta energy: -53.265
Dist. restrs. and SS energy: 0.165 (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: 9
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -671.677840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.677840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.792510 (E_RNA)
where:
Base-Base interactions energy: -477.641
where: short stacking energy: -205.205
Base-Backbone interact. energy: -0.277
local terms energy: -193.874445
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -41.315
flat angles C4'-P-C4' energy: -42.108
flat angles P-C4'-P energy: -27.558
tors. eta vs tors. theta energy: -56.543
Dist. restrs. and SS energy: 0.115 (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: 397
Temperature: 1.100000
Total energy: -652.638511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.638511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.924077 (E_RNA)
where:
Base-Base interactions energy: -462.726
where: short stacking energy: -197.582
Base-Backbone interact. energy: -0.068
local terms energy: -190.129587
where:
bonds (distance) C4'-P energy: -32.668
bonds (distance) P-C4' energy: -34.585
flat angles C4'-P-C4' energy: -41.311
flat angles P-C4'-P energy: -26.382
tors. eta vs tors. theta energy: -55.184
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -660.069941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.069941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.621257 (E_RNA)
where:
Base-Base interactions energy: -468.521
where: short stacking energy: -192.814
Base-Backbone interact. energy: -0.141
local terms energy: -191.959107
where:
bonds (distance) C4'-P energy: -36.594
bonds (distance) P-C4' energy: -38.464
flat angles C4'-P-C4' energy: -39.331
flat angles P-C4'-P energy: -26.353
tors. eta vs tors. theta energy: -51.217
Dist. restrs. and SS energy: 0.551 (S_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: 397
Temperature: 1.200000
Total energy: -636.802082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.802082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.050253 (E_RNA)
where:
Base-Base interactions energy: -462.222
where: short stacking energy: -196.757
Base-Backbone interact. energy: -0.228
local terms energy: -174.600842
where:
bonds (distance) C4'-P energy: -24.362
bonds (distance) P-C4' energy: -31.632
flat angles C4'-P-C4' energy: -39.530
flat angles P-C4'-P energy: -28.910
tors. eta vs tors. theta energy: -50.167
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -620.311795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.311795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.877721 (E_RNA)
where:
Base-Base interactions energy: -444.544
where: short stacking energy: -176.161
Base-Backbone interact. energy: -0.405
local terms energy: -175.929258
where:
bonds (distance) C4'-P energy: -27.972
bonds (distance) P-C4' energy: -33.223
flat angles C4'-P-C4' energy: -34.613
flat angles P-C4'-P energy: -31.422
tors. eta vs tors. theta energy: -48.699
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -619.212905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.212905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.887350 (E_RNA)
where:
Base-Base interactions energy: -439.789
where: short stacking energy: -176.411
Base-Backbone interact. energy: -0.148
local terms energy: -179.949590
where:
bonds (distance) C4'-P energy: -31.471
bonds (distance) P-C4' energy: -30.661
flat angles C4'-P-C4' energy: -40.858
flat angles P-C4'-P energy: -27.829
tors. eta vs tors. theta energy: -49.131
Dist. restrs. and SS energy: 0.674 (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: 4
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -610.239412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.239412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.766142 (E_RNA)
where:
Base-Base interactions energy: -435.058
where: short stacking energy: -166.435
Base-Backbone interact. energy: -0.847
local terms energy: -174.860479
where:
bonds (distance) C4'-P energy: -30.592
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -40.265
flat angles P-C4'-P energy: -25.644
tors. eta vs tors. theta energy: -46.525
Dist. restrs. and SS energy: 0.527 (S_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: 398
Temperature: 0.900000
Total energy: -712.052652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.052652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.161648 (E_RNA)
where:
Base-Base interactions energy: -508.498
where: short stacking energy: -200.333
Base-Backbone interact. energy: 0.819
local terms energy: -204.482872
where:
bonds (distance) C4'-P energy: -35.241
bonds (distance) P-C4' energy: -37.129
flat angles C4'-P-C4' energy: -45.166
flat angles P-C4'-P energy: -31.210
tors. eta vs tors. theta energy: -55.737
Dist. restrs. and SS energy: 0.109 (S_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: 398
Temperature: 0.950000
Total energy: -732.854076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.854076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.950344 (E_RNA)
where:
Base-Base interactions energy: -523.670
where: short stacking energy: -203.934
Base-Backbone interact. energy: 0.368
local terms energy: -209.648678
where:
bonds (distance) C4'-P energy: -37.167
bonds (distance) P-C4' energy: -39.760
flat angles C4'-P-C4' energy: -42.759
flat angles P-C4'-P energy: -33.896
tors. eta vs tors. theta energy: -56.067
Dist. restrs. and SS energy: 0.096 (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: 9
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -690.247064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.247064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.655122 (E_RNA)
where:
Base-Base interactions energy: -485.713
where: short stacking energy: -202.587
Base-Backbone interact. energy: -0.162
local terms energy: -204.780505
where:
bonds (distance) C4'-P energy: -32.078
bonds (distance) P-C4' energy: -39.138
flat angles C4'-P-C4' energy: -44.140
flat angles P-C4'-P energy: -31.504
tors. eta vs tors. theta energy: -57.921
Dist. restrs. and SS energy: 0.408 (S_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: 398
Temperature: 1.050000
Total energy: -671.581374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.581374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.893161 (E_RNA)
where:
Base-Base interactions energy: -473.501
where: short stacking energy: -184.534
Base-Backbone interact. energy: -1.515
local terms energy: -196.877373
where:
bonds (distance) C4'-P energy: -37.505
bonds (distance) P-C4' energy: -35.461
flat angles C4'-P-C4' energy: -40.879
flat angles P-C4'-P energy: -31.637
tors. eta vs tors. theta energy: -51.395
Dist. restrs. and SS energy: 0.312 (S_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: 398
Temperature: 1.100000
Total energy: -665.539379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.539379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.222667 (E_RNA)
where:
Base-Base interactions energy: -471.285
where: short stacking energy: -193.843
Base-Backbone interact. energy: 0.207
local terms energy: -195.144549
where:
bonds (distance) C4'-P energy: -38.325
bonds (distance) P-C4' energy: -36.464
flat angles C4'-P-C4' energy: -37.370
flat angles P-C4'-P energy: -32.836
tors. eta vs tors. theta energy: -50.150
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -633.273168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.273168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.824953 (E_RNA)
where:
Base-Base interactions energy: -443.807
where: short stacking energy: -179.473
Base-Backbone interact. energy: -0.015
local terms energy: -190.002578
where:
bonds (distance) C4'-P energy: -32.876
bonds (distance) P-C4' energy: -40.441
flat angles C4'-P-C4' energy: -35.957
flat angles P-C4'-P energy: -32.267
tors. eta vs tors. theta energy: -48.461
Dist. restrs. and SS energy: 0.552 (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: 8
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -623.595384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.595384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.005823 (E_RNA)
where:
Base-Base interactions energy: -449.105
where: short stacking energy: -178.868
Base-Backbone interact. energy: 2.484
local terms energy: -177.384912
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -41.670
flat angles C4'-P-C4' energy: -35.253
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -50.781
Dist. restrs. and SS energy: 0.410 (S_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: 398
Temperature: 1.250000
Total energy: -619.138506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.138506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.384262 (E_RNA)
where:
Base-Base interactions energy: -456.480
where: short stacking energy: -183.484
Base-Backbone interact. energy: -0.848
local terms energy: -162.056064
where:
bonds (distance) C4'-P energy: -30.140
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -31.284
flat angles P-C4'-P energy: -20.484
tors. eta vs tors. theta energy: -48.840
Dist. restrs. and SS energy: 0.246 (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: 4
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -616.615903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.615903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.073940 (E_RNA)
where:
Base-Base interactions energy: -442.126
where: short stacking energy: -173.797
Base-Backbone interact. energy: 0.250
local terms energy: -175.197250
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -26.599
flat angles C4'-P-C4' energy: -38.547
flat angles P-C4'-P energy: -29.159
tors. eta vs tors. theta energy: -50.693
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -595.863347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.863347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.704795 (E_RNA)
where:
Base-Base interactions energy: -435.309
where: short stacking energy: -174.290
Base-Backbone interact. energy: -0.396
local terms energy: -161.000069
where:
bonds (distance) C4'-P energy: -24.215
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -37.751
flat angles P-C4'-P energy: -20.787
tors. eta vs tors. theta energy: -47.802
Dist. restrs. and SS energy: 0.841 (S_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: 399
Temperature: 0.900000
Total energy: -701.322976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.322976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.904380 (E_RNA)
where:
Base-Base interactions energy: -504.769
where: short stacking energy: -206.584
Base-Backbone interact. energy: 0.220
local terms energy: -197.356053
where:
bonds (distance) C4'-P energy: -37.248
bonds (distance) P-C4' energy: -39.376
flat angles C4'-P-C4' energy: -40.104
flat angles P-C4'-P energy: -28.071
tors. eta vs tors. theta energy: -52.557
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -726.721964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.721964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.559705 (E_RNA)
where:
Base-Base interactions energy: -522.431
where: short stacking energy: -211.785
Base-Backbone interact. energy: 1.394
local terms energy: -206.522877
where:
bonds (distance) C4'-P energy: -38.067
bonds (distance) P-C4' energy: -39.429
flat angles C4'-P-C4' energy: -42.851
flat angles P-C4'-P energy: -35.395
tors. eta vs tors. theta energy: -50.782
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -695.517715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.517715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.802301 (E_RNA)
where:
Base-Base interactions energy: -492.971
where: short stacking energy: -204.976
Base-Backbone interact. energy: -0.472
local terms energy: -202.359489
where:
bonds (distance) C4'-P energy: -40.817
bonds (distance) P-C4' energy: -30.815
flat angles C4'-P-C4' energy: -40.627
flat angles P-C4'-P energy: -34.771
tors. eta vs tors. theta energy: -55.329
Dist. restrs. and SS energy: 0.285 (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: 1
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -673.285240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.285240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.813979 (E_RNA)
where:
Base-Base interactions energy: -480.599
where: short stacking energy: -192.146
Base-Backbone interact. energy: -0.414
local terms energy: -192.800378
where:
bonds (distance) C4'-P energy: -34.593
bonds (distance) P-C4' energy: -37.495
flat angles C4'-P-C4' energy: -36.596
flat angles P-C4'-P energy: -31.551
tors. eta vs tors. theta energy: -52.565
Dist. restrs. and SS energy: 0.529 (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: 5
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -664.761994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.761994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.029310 (E_RNA)
where:
Base-Base interactions energy: -474.654
where: short stacking energy: -200.295
Base-Backbone interact. energy: -0.595
local terms energy: -189.780116
where:
bonds (distance) C4'-P energy: -30.247
bonds (distance) P-C4' energy: -33.628
flat angles C4'-P-C4' energy: -43.513
flat angles P-C4'-P energy: -30.952
tors. eta vs tors. theta energy: -51.440
Dist. restrs. and SS energy: 0.267 (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: 8
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -650.022510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.022510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.623643 (E_RNA)
where:
Base-Base interactions energy: -459.280
where: short stacking energy: -196.926
Base-Backbone interact. energy: -0.019
local terms energy: -191.324398
where:
bonds (distance) C4'-P energy: -34.888
bonds (distance) P-C4' energy: -26.590
flat angles C4'-P-C4' energy: -41.174
flat angles P-C4'-P energy: -33.951
tors. eta vs tors. theta energy: -54.722
Dist. restrs. and SS energy: 0.601 (S_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: 399
Temperature: 1.200000
Total energy: -623.655519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.655519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.421693 (E_RNA)
where:
Base-Base interactions energy: -461.255
where: short stacking energy: -198.686
Base-Backbone interact. energy: -0.263
local terms energy: -162.904316
where:
bonds (distance) C4'-P energy: -21.674
bonds (distance) P-C4' energy: -29.914
flat angles C4'-P-C4' energy: -35.522
flat angles P-C4'-P energy: -20.580
tors. eta vs tors. theta energy: -55.215
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -630.707542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.707542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.488217 (E_RNA)
where:
Base-Base interactions energy: -463.611
where: short stacking energy: -186.978
Base-Backbone interact. energy: -1.280
local terms energy: -166.597574
where:
bonds (distance) C4'-P energy: -25.286
bonds (distance) P-C4' energy: -27.652
flat angles C4'-P-C4' energy: -37.973
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -55.633
Dist. restrs. and SS energy: 0.781 (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: 6
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -612.462931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.462931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.901645 (E_RNA)
where:
Base-Base interactions energy: -435.913
where: short stacking energy: -170.085
Base-Backbone interact. energy: -0.065
local terms energy: -176.923426
where:
bonds (distance) C4'-P energy: -36.793
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -38.081
flat angles P-C4'-P energy: -24.511
tors. eta vs tors. theta energy: -48.945
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -601.468916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.468916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.400584 (E_RNA)
where:
Base-Base interactions energy: -422.769
where: short stacking energy: -168.857
Base-Backbone interact. energy: -0.392
local terms energy: -179.239987
where:
bonds (distance) C4'-P energy: -36.980
bonds (distance) P-C4' energy: -30.726
flat angles C4'-P-C4' energy: -41.099
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -48.203
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -748.051541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.051541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.255846 (E_RNA)
where:
Base-Base interactions energy: -557.228
where: short stacking energy: -216.396
Base-Backbone interact. energy: -1.257
local terms energy: -189.771456
where:
bonds (distance) C4'-P energy: -26.356
bonds (distance) P-C4' energy: -36.414
flat angles C4'-P-C4' energy: -38.311
flat angles P-C4'-P energy: -32.774
tors. eta vs tors. theta energy: -55.915
Dist. restrs. and SS energy: 0.204 (S_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: 400
Temperature: 0.950000
Total energy: -680.519322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.519322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.760859 (E_RNA)
where:
Base-Base interactions energy: -485.015
where: short stacking energy: -199.439
Base-Backbone interact. energy: 0.362
local terms energy: -196.108200
where:
bonds (distance) C4'-P energy: -36.901
bonds (distance) P-C4' energy: -33.296
flat angles C4'-P-C4' energy: -40.621
flat angles P-C4'-P energy: -29.077
tors. eta vs tors. theta energy: -56.213
Dist. restrs. and SS energy: 0.242 (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: 1
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -695.027512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.027512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.222671 (E_RNA)
where:
Base-Base interactions energy: -492.682
where: short stacking energy: -197.874
Base-Backbone interact. energy: -1.574
local terms energy: -200.966226
where:
bonds (distance) C4'-P energy: -38.203
bonds (distance) P-C4' energy: -34.608
flat angles C4'-P-C4' energy: -39.097
flat angles P-C4'-P energy: -37.334
tors. eta vs tors. theta energy: -51.725
Dist. restrs. and SS energy: 0.195 (S_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: 400
Temperature: 1.050000
Total energy: -669.767620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.767620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.886628 (E_RNA)
where:
Base-Base interactions energy: -464.168
where: short stacking energy: -190.275
Base-Backbone interact. energy: -0.005
local terms energy: -205.713050
where:
bonds (distance) C4'-P energy: -32.935
bonds (distance) P-C4' energy: -40.281
flat angles C4'-P-C4' energy: -43.966
flat angles P-C4'-P energy: -28.353
tors. eta vs tors. theta energy: -60.178
Dist. restrs. and SS energy: 0.119 (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: 8
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -668.380967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.380967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.764250 (E_RNA)
where:
Base-Base interactions energy: -485.535
where: short stacking energy: -214.276
Base-Backbone interact. energy: -0.036
local terms energy: -183.193186
where:
bonds (distance) C4'-P energy: -32.240
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -38.528
flat angles P-C4'-P energy: -27.524
tors. eta vs tors. theta energy: -54.120
Dist. restrs. and SS energy: 0.383 (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: 5
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -670.779494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.779494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.016534 (E_RNA)
where:
Base-Base interactions energy: -482.573
where: short stacking energy: -199.861
Base-Backbone interact. energy: -1.218
local terms energy: -187.225758
where:
bonds (distance) C4'-P energy: -31.836
bonds (distance) P-C4' energy: -33.971
flat angles C4'-P-C4' energy: -40.245
flat angles P-C4'-P energy: -28.214
tors. eta vs tors. theta energy: -52.960
Dist. restrs. and SS energy: 0.237 (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: 400
Temperature: 1.200000
Total energy: -638.947136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.947136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.377724 (E_RNA)
where:
Base-Base interactions energy: -463.630
where: short stacking energy: -196.188
Base-Backbone interact. energy: 2.229
local terms energy: -177.977569
where:
bonds (distance) C4'-P energy: -34.654
bonds (distance) P-C4' energy: -22.350
flat angles C4'-P-C4' energy: -41.666
flat angles P-C4'-P energy: -22.183
tors. eta vs tors. theta energy: -57.125
Dist. restrs. and SS energy: 0.431 (S_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: 400
Temperature: 1.250000
Total energy: -629.773424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.773424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.216265 (E_RNA)
where:
Base-Base interactions energy: -445.953
where: short stacking energy: -183.174
Base-Backbone interact. energy: 1.095
local terms energy: -185.358027
where:
bonds (distance) C4'-P energy: -27.682
bonds (distance) P-C4' energy: -32.285
flat angles C4'-P-C4' energy: -43.678
flat angles P-C4'-P energy: -27.400
tors. eta vs tors. theta energy: -54.313
Dist. restrs. and SS energy: 0.443 (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: 7
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -623.236220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.236220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.844700 (E_RNA)
where:
Base-Base interactions energy: -448.215
where: short stacking energy: -173.255
Base-Backbone interact. energy: -0.106
local terms energy: -175.523043
where:
bonds (distance) C4'-P energy: -31.613
bonds (distance) P-C4' energy: -32.590
flat angles C4'-P-C4' energy: -37.735
flat angles P-C4'-P energy: -19.458
tors. eta vs tors. theta energy: -54.127
Dist. restrs. and SS energy: 0.608 (S_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: 400
Temperature: 1.350000
Total energy: -604.190237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.190237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.829462 (E_RNA)
where:
Base-Base interactions energy: -439.185
where: short stacking energy: -188.050
Base-Backbone interact. energy: -0.501
local terms energy: -165.143175
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -24.420
flat angles C4'-P-C4' energy: -40.851
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -47.594
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -752.347353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.347353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.603767 (E_RNA)
where:
Base-Base interactions energy: -545.220
where: short stacking energy: -218.389
Base-Backbone interact. energy: -1.229
local terms energy: -206.154203
where:
bonds (distance) C4'-P energy: -34.942
bonds (distance) P-C4' energy: -35.670
flat angles C4'-P-C4' energy: -46.408
flat angles P-C4'-P energy: -31.716
tors. eta vs tors. theta energy: -57.418
Dist. restrs. and SS energy: 0.256 (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: 1
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -714.705953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.705953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.691970 (E_RNA)
where:
Base-Base interactions energy: -511.902
where: short stacking energy: -210.930
Base-Backbone interact. energy: -0.710
local terms energy: -203.080282
where:
bonds (distance) C4'-P energy: -36.039
bonds (distance) P-C4' energy: -37.827
flat angles C4'-P-C4' energy: -40.242
flat angles P-C4'-P energy: -34.237
tors. eta vs tors. theta energy: -54.734
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: 3, replica: 10
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -677.738354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.738354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.225359 (E_RNA)
where:
Base-Base interactions energy: -488.670
where: short stacking energy: -202.775
Base-Backbone interact. energy: -0.128
local terms energy: -189.427535
where:
bonds (distance) C4'-P energy: -30.406
bonds (distance) P-C4' energy: -31.481
flat angles C4'-P-C4' energy: -39.518
flat angles P-C4'-P energy: -27.683
tors. eta vs tors. theta energy: -60.340
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -675.809217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.809217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.225661 (E_RNA)
where:
Base-Base interactions energy: -482.922
where: short stacking energy: -203.890
Base-Backbone interact. energy: -0.679
local terms energy: -192.624524
where:
bonds (distance) C4'-P energy: -35.908
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -46.495
flat angles P-C4'-P energy: -28.468
tors. eta vs tors. theta energy: -53.374
Dist. restrs. and SS energy: 0.416 (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: 8
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -674.273976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.273976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.694851 (E_RNA)
where:
Base-Base interactions energy: -487.547
where: short stacking energy: -205.933
Base-Backbone interact. energy: -1.050
local terms energy: -186.097809
where:
bonds (distance) C4'-P energy: -34.084
bonds (distance) P-C4' energy: -34.730
flat angles C4'-P-C4' energy: -35.716
flat angles P-C4'-P energy: -26.253
tors. eta vs tors. theta energy: -55.316
Dist. restrs. and SS energy: 0.421 (S_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: 401
Temperature: 1.150000
Total energy: -655.937308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.937308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.499936 (E_RNA)
where:
Base-Base interactions energy: -460.046
where: short stacking energy: -194.796
Base-Backbone interact. energy: -0.089
local terms energy: -196.364579
where:
bonds (distance) C4'-P energy: -36.318
bonds (distance) P-C4' energy: -36.756
flat angles C4'-P-C4' energy: -40.334
flat angles P-C4'-P energy: -26.905
tors. eta vs tors. theta energy: -56.052
Dist. restrs. and SS energy: 0.563 (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: 4
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -643.328696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.328696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.676172 (E_RNA)
where:
Base-Base interactions energy: -462.502
where: short stacking energy: -186.060
Base-Backbone interact. energy: -1.076
local terms energy: -180.097614
where:
bonds (distance) C4'-P energy: -31.895
bonds (distance) P-C4' energy: -35.992
flat angles C4'-P-C4' energy: -38.735
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -51.991
Dist. restrs. and SS energy: 0.347 (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: 7
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -627.789334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.789334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.096623 (E_RNA)
where:
Base-Base interactions energy: -454.068
where: short stacking energy: -176.589
Base-Backbone interact. energy: -0.515
local terms energy: -173.513551
where:
bonds (distance) C4'-P energy: -28.597
bonds (distance) P-C4' energy: -29.704
flat angles C4'-P-C4' energy: -43.202
flat angles P-C4'-P energy: -26.008
tors. eta vs tors. theta energy: -46.004
Dist. restrs. and SS energy: 0.307 (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: 2
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -603.827717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.827717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.449680 (E_RNA)
where:
Base-Base interactions energy: -438.731
where: short stacking energy: -171.847
Base-Backbone interact. energy: -0.188
local terms energy: -165.530646
where:
bonds (distance) C4'-P energy: -36.664
bonds (distance) P-C4' energy: -21.837
flat angles C4'-P-C4' energy: -38.594
flat angles P-C4'-P energy: -21.864
tors. eta vs tors. theta energy: -46.571
Dist. restrs. and SS energy: 0.622 (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: 6
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -606.216301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.216301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.323324 (E_RNA)
where:
Base-Base interactions energy: -443.431
where: short stacking energy: -183.187
Base-Backbone interact. energy: -0.854
local terms energy: -163.037983
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -37.236
flat angles C4'-P-C4' energy: -33.688
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -47.063
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -745.188648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.188648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.353877 (E_RNA)
where:
Base-Base interactions energy: -547.997
where: short stacking energy: -213.095
Base-Backbone interact. energy: 1.463
local terms energy: -198.819865
where:
bonds (distance) C4'-P energy: -36.611
bonds (distance) P-C4' energy: -31.876
flat angles C4'-P-C4' energy: -46.717
flat angles P-C4'-P energy: -31.688
tors. eta vs tors. theta energy: -51.928
Dist. restrs. and SS energy: 0.165 (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: 1
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -709.618999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.618999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.059987 (E_RNA)
where:
Base-Base interactions energy: -504.153
where: short stacking energy: -207.504
Base-Backbone interact. energy: -2.349
local terms energy: -203.557982
where:
bonds (distance) C4'-P energy: -36.904
bonds (distance) P-C4' energy: -36.338
flat angles C4'-P-C4' energy: -43.323
flat angles P-C4'-P energy: -30.150
tors. eta vs tors. theta energy: -56.843
Dist. restrs. and SS energy: 0.441 (S_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: 402
Temperature: 1.000000
Total energy: -682.408226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.408226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.566006 (E_RNA)
where:
Base-Base interactions energy: -486.730
where: short stacking energy: -200.604
Base-Backbone interact. energy: -0.816
local terms energy: -195.020508
where:
bonds (distance) C4'-P energy: -38.500
bonds (distance) P-C4' energy: -36.557
flat angles C4'-P-C4' energy: -39.015
flat angles P-C4'-P energy: -27.041
tors. eta vs tors. theta energy: -53.907
Dist. restrs. and SS energy: 0.158 (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: 9
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -673.029291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.029291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.409619 (E_RNA)
where:
Base-Base interactions energy: -477.726
where: short stacking energy: -197.631
Base-Backbone interact. energy: -0.012
local terms energy: -195.671304
where:
bonds (distance) C4'-P energy: -28.634
bonds (distance) P-C4' energy: -41.889
flat angles C4'-P-C4' energy: -42.185
flat angles P-C4'-P energy: -25.862
tors. eta vs tors. theta energy: -57.101
Dist. restrs. and SS energy: 0.380 (S_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: 402
Temperature: 1.100000
Total energy: -657.293003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.293003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.777673 (E_RNA)
where:
Base-Base interactions energy: -462.514
where: short stacking energy: -195.948
Base-Backbone interact. energy: -1.598
local terms energy: -193.665585
where:
bonds (distance) C4'-P energy: -41.503
bonds (distance) P-C4' energy: -28.521
flat angles C4'-P-C4' energy: -38.054
flat angles P-C4'-P energy: -30.296
tors. eta vs tors. theta energy: -55.292
Dist. restrs. and SS energy: 0.485 (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: 5
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -656.276287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.276287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.698281 (E_RNA)
where:
Base-Base interactions energy: -473.384
where: short stacking energy: -204.097
Base-Backbone interact. energy: -0.213
local terms energy: -183.100494
where:
bonds (distance) C4'-P energy: -33.475
bonds (distance) P-C4' energy: -32.355
flat angles C4'-P-C4' energy: -41.003
flat angles P-C4'-P energy: -24.557
tors. eta vs tors. theta energy: -51.712
Dist. restrs. and SS energy: 0.422 (S_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: 402
Temperature: 1.200000
Total energy: -629.325540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.325540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.660757 (E_RNA)
where:
Base-Base interactions energy: -446.615
where: short stacking energy: -170.504
Base-Backbone interact. energy: -0.565
local terms energy: -182.480452
where:
bonds (distance) C4'-P energy: -36.566
bonds (distance) P-C4' energy: -36.540
flat angles C4'-P-C4' energy: -34.893
flat angles P-C4'-P energy: -27.950
tors. eta vs tors. theta energy: -46.531
Dist. restrs. and SS energy: 0.335 (S_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: 402
Temperature: 1.250000
Total energy: -626.177587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.177587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.512298 (E_RNA)
where:
Base-Base interactions energy: -443.090
where: short stacking energy: -175.771
Base-Backbone interact. energy: -0.084
local terms energy: -183.338074
where:
bonds (distance) C4'-P energy: -30.607
bonds (distance) P-C4' energy: -30.984
flat angles C4'-P-C4' energy: -39.300
flat angles P-C4'-P energy: -27.015
tors. eta vs tors. theta energy: -55.433
Dist. restrs. and SS energy: 0.335 (S_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: -626.955919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.955919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.652502 (E_RNA)
where:
Base-Base interactions energy: -453.517
where: short stacking energy: -195.804
Base-Backbone interact. energy: -0.376
local terms energy: -173.759194
where:
bonds (distance) C4'-P energy: -34.994
bonds (distance) P-C4' energy: -32.852
flat angles C4'-P-C4' energy: -35.457
flat angles P-C4'-P energy: -19.860
tors. eta vs tors. theta energy: -50.596
Dist. restrs. and SS energy: 0.697 (S_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: 402
Temperature: 1.350000
Total energy: -587.777474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.777474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.531562 (E_RNA)
where:
Base-Base interactions energy: -422.374
where: short stacking energy: -168.479
Base-Backbone interact. energy: -0.167
local terms energy: -165.990965
where:
bonds (distance) C4'-P energy: -31.857
bonds (distance) P-C4' energy: -32.844
flat angles C4'-P-C4' energy: -28.545
flat angles P-C4'-P energy: -24.842
tors. eta vs tors. theta energy: -47.903
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: 1, replica: 3
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -745.889734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.889734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.050886 (E_RNA)
where:
Base-Base interactions energy: -538.219
where: short stacking energy: -215.999
Base-Backbone interact. energy: 0.582
local terms energy: -208.414120
where:
bonds (distance) C4'-P energy: -32.849
bonds (distance) P-C4' energy: -38.993
flat angles C4'-P-C4' energy: -44.464
flat angles P-C4'-P energy: -34.652
tors. eta vs tors. theta energy: -57.456
Dist. restrs. and SS energy: 0.161 (S_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: 403
Temperature: 0.950000
Total energy: -697.017272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.017272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.128916 (E_RNA)
where:
Base-Base interactions energy: -498.677
where: short stacking energy: -211.153
Base-Backbone interact. energy: -0.578
local terms energy: -197.874036
where:
bonds (distance) C4'-P energy: -29.688
bonds (distance) P-C4' energy: -40.311
flat angles C4'-P-C4' energy: -42.490
flat angles P-C4'-P energy: -28.894
tors. eta vs tors. theta energy: -56.491
Dist. restrs. and SS energy: 0.112 (S_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: 403
Temperature: 1.000000
Total energy: -711.970191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.970191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.082722 (E_RNA)
where:
Base-Base interactions energy: -505.533
where: short stacking energy: -209.081
Base-Backbone interact. energy: -0.920
local terms energy: -205.629680
where:
bonds (distance) C4'-P energy: -37.409
bonds (distance) P-C4' energy: -38.518
flat angles C4'-P-C4' energy: -39.135
flat angles P-C4'-P energy: -32.710
tors. eta vs tors. theta energy: -57.857
Dist. restrs. and SS energy: 0.113 (S_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: 403
Temperature: 1.050000
Total energy: -669.169768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.169768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.354674 (E_RNA)
where:
Base-Base interactions energy: -474.303
where: short stacking energy: -194.550
Base-Backbone interact. energy: -0.050
local terms energy: -195.001493
where:
bonds (distance) C4'-P energy: -37.989
bonds (distance) P-C4' energy: -41.997
flat angles C4'-P-C4' energy: -34.551
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -55.327
Dist. restrs. and SS energy: 0.185 (S_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: 403
Temperature: 1.100000
Total energy: -659.493614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.493614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.147143 (E_RNA)
where:
Base-Base interactions energy: -462.484
where: short stacking energy: -187.264
Base-Backbone interact. energy: 0.185
local terms energy: -197.847754
where:
bonds (distance) C4'-P energy: -40.433
bonds (distance) P-C4' energy: -37.045
flat angles C4'-P-C4' energy: -39.772
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -55.481
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -661.905531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.905531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.083448 (E_RNA)
where:
Base-Base interactions energy: -470.436
where: short stacking energy: -190.031
Base-Backbone interact. energy: -0.663
local terms energy: -190.984818
where:
bonds (distance) C4'-P energy: -35.108
bonds (distance) P-C4' energy: -41.709
flat angles C4'-P-C4' energy: -36.693
flat angles P-C4'-P energy: -29.203
tors. eta vs tors. theta energy: -48.272
Dist. restrs. and SS energy: 0.178 (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: 7
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -628.450906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.450906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.100021 (E_RNA)
where:
Base-Base interactions energy: -442.831
where: short stacking energy: -181.077
Base-Backbone interact. energy: -0.121
local terms energy: -186.147809
where:
bonds (distance) C4'-P energy: -35.630
bonds (distance) P-C4' energy: -34.373
flat angles C4'-P-C4' energy: -36.535
flat angles P-C4'-P energy: -29.911
tors. eta vs tors. theta energy: -49.698
Dist. restrs. and SS energy: 0.649 (S_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: 403
Temperature: 1.250000
Total energy: -635.713693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.713693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.070813 (E_RNA)
where:
Base-Base interactions energy: -449.706
where: short stacking energy: -191.326
Base-Backbone interact. energy: -0.016
local terms energy: -187.348866
where:
bonds (distance) C4'-P energy: -30.357
bonds (distance) P-C4' energy: -36.378
flat angles C4'-P-C4' energy: -38.584
flat angles P-C4'-P energy: -26.646
tors. eta vs tors. theta energy: -55.384
Dist. restrs. and SS energy: 1.357 (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: 4
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -602.562472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.562472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.004945 (E_RNA)
where:
Base-Base interactions energy: -439.918
where: short stacking energy: -172.371
Base-Backbone interact. energy: 0.948
local terms energy: -164.035099
where:
bonds (distance) C4'-P energy: -25.815
bonds (distance) P-C4' energy: -32.167
flat angles C4'-P-C4' energy: -30.882
flat angles P-C4'-P energy: -25.746
tors. eta vs tors. theta energy: -49.425
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -587.353690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.353690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.610054 (E_RNA)
where:
Base-Base interactions energy: -423.765
where: short stacking energy: -168.952
Base-Backbone interact. energy: -0.696
local terms energy: -163.149049
where:
bonds (distance) C4'-P energy: -30.508
bonds (distance) P-C4' energy: -22.929
flat angles C4'-P-C4' energy: -33.744
flat angles P-C4'-P energy: -25.859
tors. eta vs tors. theta energy: -50.109
Dist. restrs. and SS energy: 0.256 (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: 3
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -730.738343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.738343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.024795 (E_RNA)
where:
Base-Base interactions energy: -535.816
where: short stacking energy: -213.561
Base-Backbone interact. energy: 3.967
local terms energy: -199.176569
where:
bonds (distance) C4'-P energy: -35.629
bonds (distance) P-C4' energy: -37.241
flat angles C4'-P-C4' energy: -43.331
flat angles P-C4'-P energy: -26.354
tors. eta vs tors. theta energy: -56.622
Dist. restrs. and SS energy: 0.286 (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: 10
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -699.924609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.924609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.219416 (E_RNA)
where:
Base-Base interactions energy: -497.343
where: short stacking energy: -213.505
Base-Backbone interact. energy: -0.486
local terms energy: -202.389543
where:
bonds (distance) C4'-P energy: -37.237
bonds (distance) P-C4' energy: -37.237
flat angles C4'-P-C4' energy: -42.345
flat angles P-C4'-P energy: -29.344
tors. eta vs tors. theta energy: -56.227
Dist. restrs. and SS energy: 0.295 (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: 8
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -676.776480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.776480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.891601 (E_RNA)
where:
Base-Base interactions energy: -481.535
where: short stacking energy: -199.701
Base-Backbone interact. energy: -0.145
local terms energy: -195.211648
where:
bonds (distance) C4'-P energy: -39.346
bonds (distance) P-C4' energy: -34.229
flat angles C4'-P-C4' energy: -41.185
flat angles P-C4'-P energy: -28.737
tors. eta vs tors. theta energy: -51.715
Dist. restrs. and SS energy: 0.115 (S_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: 404
Temperature: 1.050000
Total energy: -685.888175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.888175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.338645 (E_RNA)
where:
Base-Base interactions energy: -498.457
where: short stacking energy: -202.331
Base-Backbone interact. energy: -1.336
local terms energy: -186.545888
where:
bonds (distance) C4'-P energy: -34.924
bonds (distance) P-C4' energy: -34.190
flat angles C4'-P-C4' energy: -37.008
flat angles P-C4'-P energy: -25.252
tors. eta vs tors. theta energy: -55.172
Dist. restrs. and SS energy: 0.450 (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: 404
Temperature: 1.100000
Total energy: -667.165788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.165788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.355843 (E_RNA)
where:
Base-Base interactions energy: -475.757
where: short stacking energy: -191.821
Base-Backbone interact. energy: -1.040
local terms energy: -190.558797
where:
bonds (distance) C4'-P energy: -27.365
bonds (distance) P-C4' energy: -37.979
flat angles C4'-P-C4' energy: -37.453
flat angles P-C4'-P energy: -30.982
tors. eta vs tors. theta energy: -56.780
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -656.927974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.927974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.274517 (E_RNA)
where:
Base-Base interactions energy: -468.999
where: short stacking energy: -200.898
Base-Backbone interact. energy: -0.344
local terms energy: -187.931704
where:
bonds (distance) C4'-P energy: -28.766
bonds (distance) P-C4' energy: -36.677
flat angles C4'-P-C4' energy: -37.811
flat angles P-C4'-P energy: -26.229
tors. eta vs tors. theta energy: -58.448
Dist. restrs. and SS energy: 0.347 (S_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: 404
Temperature: 1.200000
Total energy: -649.048655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.048655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.478215 (E_RNA)
where:
Base-Base interactions energy: -484.576
where: short stacking energy: -196.745
Base-Backbone interact. energy: 0.962
local terms energy: -165.863641
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -23.238
flat angles C4'-P-C4' energy: -39.418
flat angles P-C4'-P energy: -29.218
tors. eta vs tors. theta energy: -48.144
Dist. restrs. and SS energy: 0.430 (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: 7
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -632.668577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.668577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.925085 (E_RNA)
where:
Base-Base interactions energy: -457.870
where: short stacking energy: -191.582
Base-Backbone interact. energy: -0.721
local terms energy: -174.334040
where:
bonds (distance) C4'-P energy: -33.861
bonds (distance) P-C4' energy: -36.069
flat angles C4'-P-C4' energy: -36.155
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -48.644
Dist. restrs. and SS energy: 0.257 (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: 2
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -606.156992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.156992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.348967 (E_RNA)
where:
Base-Base interactions energy: -432.313
where: short stacking energy: -177.662
Base-Backbone interact. energy: -0.127
local terms energy: -174.909309
where:
bonds (distance) C4'-P energy: -36.420
bonds (distance) P-C4' energy: -31.598
flat angles C4'-P-C4' energy: -34.015
flat angles P-C4'-P energy: -24.308
tors. eta vs tors. theta energy: -48.569
Dist. restrs. and SS energy: 1.192 (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: 404
Temperature: 1.350000
Total energy: -600.278316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.278316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.039806 (E_RNA)
where:
Base-Base interactions energy: -434.957
where: short stacking energy: -177.152
Base-Backbone interact. energy: -1.451
local terms energy: -164.631989
where:
bonds (distance) C4'-P energy: -19.758
bonds (distance) P-C4' energy: -30.629
flat angles C4'-P-C4' energy: -37.863
flat angles P-C4'-P energy: -26.821
tors. eta vs tors. theta energy: -49.560
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -745.332993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.332993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.608527 (E_RNA)
where:
Base-Base interactions energy: -536.467
where: short stacking energy: -207.698
Base-Backbone interact. energy: -1.236
local terms energy: -207.904977
where:
bonds (distance) C4'-P energy: -39.537
bonds (distance) P-C4' energy: -37.114
flat angles C4'-P-C4' energy: -42.281
flat angles P-C4'-P energy: -33.759
tors. eta vs tors. theta energy: -55.213
Dist. restrs. and SS energy: 0.276 (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: 10
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -710.985567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.985567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.550530 (E_RNA)
where:
Base-Base interactions energy: -506.359
where: short stacking energy: -212.047
Base-Backbone interact. energy: -1.618
local terms energy: -203.573938
where:
bonds (distance) C4'-P energy: -38.066
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -45.389
flat angles P-C4'-P energy: -32.020
tors. eta vs tors. theta energy: -59.694
Dist. restrs. and SS energy: 0.565 (S_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: 405
Temperature: 1.000000
Total energy: -678.217911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.217911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.471383 (E_RNA)
where:
Base-Base interactions energy: -479.471
where: short stacking energy: -201.349
Base-Backbone interact. energy: -1.247
local terms energy: -197.752835
where:
bonds (distance) C4'-P energy: -39.167
bonds (distance) P-C4' energy: -33.190
flat angles C4'-P-C4' energy: -40.977
flat angles P-C4'-P energy: -31.088
tors. eta vs tors. theta energy: -53.332
Dist. restrs. and SS energy: 0.253 (S_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: 405
Temperature: 1.050000
Total energy: -680.262630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.262630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.593152 (E_RNA)
where:
Base-Base interactions energy: -494.055
where: short stacking energy: -200.723
Base-Backbone interact. energy: -1.737
local terms energy: -184.800472
where:
bonds (distance) C4'-P energy: -31.689
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -39.443
flat angles P-C4'-P energy: -28.205
tors. eta vs tors. theta energy: -55.234
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -659.149431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.149431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.938930 (E_RNA)
where:
Base-Base interactions energy: -470.441
where: short stacking energy: -192.676
Base-Backbone interact. energy: 0.459
local terms energy: -189.957199
where:
bonds (distance) C4'-P energy: -35.323
bonds (distance) P-C4' energy: -40.711
flat angles C4'-P-C4' energy: -40.633
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -49.004
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -651.374201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.374201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.678606 (E_RNA)
where:
Base-Base interactions energy: -469.392
where: short stacking energy: -192.660
Base-Backbone interact. energy: 0.558
local terms energy: -182.844727
where:
bonds (distance) C4'-P energy: -30.561
bonds (distance) P-C4' energy: -29.081
flat angles C4'-P-C4' energy: -39.404
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -59.103
Dist. restrs. and SS energy: 0.304 (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: 405
Temperature: 1.200000
Total energy: -635.222558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.222558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.124684 (E_RNA)
where:
Base-Base interactions energy: -460.409
where: short stacking energy: -191.461
Base-Backbone interact. energy: 0.124
local terms energy: -175.839735
where:
bonds (distance) C4'-P energy: -29.701
bonds (distance) P-C4' energy: -24.323
flat angles C4'-P-C4' energy: -39.122
flat angles P-C4'-P energy: -30.179
tors. eta vs tors. theta energy: -52.515
Dist. restrs. and SS energy: 0.902 (S_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: 405
Temperature: 1.250000
Total energy: -643.396303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.396303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.683565 (E_RNA)
where:
Base-Base interactions energy: -461.807
where: short stacking energy: -183.284
Base-Backbone interact. energy: -0.295
local terms energy: -181.581365
where:
bonds (distance) C4'-P energy: -28.414
bonds (distance) P-C4' energy: -36.376
flat angles C4'-P-C4' energy: -42.107
flat angles P-C4'-P energy: -23.884
tors. eta vs tors. theta energy: -50.800
Dist. restrs. and SS energy: 0.287 (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: 7
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -605.935273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.935273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.262308 (E_RNA)
where:
Base-Base interactions energy: -446.912
where: short stacking energy: -176.959
Base-Backbone interact. energy: -0.192
local terms energy: -159.157583
where:
bonds (distance) C4'-P energy: -22.249
bonds (distance) P-C4' energy: -23.306
flat angles C4'-P-C4' energy: -35.607
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -51.734
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -622.511573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.511573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.040300 (E_RNA)
where:
Base-Base interactions energy: -446.728
where: short stacking energy: -183.566
Base-Backbone interact. energy: -0.082
local terms energy: -176.230008
where:
bonds (distance) C4'-P energy: -27.042
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -41.720
flat angles P-C4'-P energy: -31.867
tors. eta vs tors. theta energy: -49.552
Dist. restrs. and SS energy: 0.529 (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: 3
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -750.872804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.872804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.132245 (E_RNA)
where:
Base-Base interactions energy: -538.412
where: short stacking energy: -212.420
Base-Backbone interact. energy: -1.343
local terms energy: -211.376904
where:
bonds (distance) C4'-P energy: -42.837
bonds (distance) P-C4' energy: -39.711
flat angles C4'-P-C4' energy: -40.339
flat angles P-C4'-P energy: -29.389
tors. eta vs tors. theta energy: -59.100
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -704.964646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.964646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.294077 (E_RNA)
where:
Base-Base interactions energy: -508.753
where: short stacking energy: -209.694
Base-Backbone interact. energy: -1.144
local terms energy: -195.396809
where:
bonds (distance) C4'-P energy: -29.820
bonds (distance) P-C4' energy: -37.360
flat angles C4'-P-C4' energy: -40.992
flat angles P-C4'-P energy: -29.299
tors. eta vs tors. theta energy: -57.925
Dist. restrs. and SS energy: 0.329 (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: 1
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -690.333935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.333935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.360760 (E_RNA)
where:
Base-Base interactions energy: -482.177
where: short stacking energy: -194.432
Base-Backbone interact. energy: 0.695
local terms energy: -209.878245
where:
bonds (distance) C4'-P energy: -41.719
bonds (distance) P-C4' energy: -37.255
flat angles C4'-P-C4' energy: -42.383
flat angles P-C4'-P energy: -31.040
tors. eta vs tors. theta energy: -57.481
Dist. restrs. and SS energy: 1.027 (S_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: 406
Temperature: 1.050000
Total energy: -681.253057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.253057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.592946 (E_RNA)
where:
Base-Base interactions energy: -480.598
where: short stacking energy: -201.874
Base-Backbone interact. energy: 0.112
local terms energy: -201.107167
where:
bonds (distance) C4'-P energy: -35.336
bonds (distance) P-C4' energy: -35.213
flat angles C4'-P-C4' energy: -39.803
flat angles P-C4'-P energy: -32.693
tors. eta vs tors. theta energy: -58.062
Dist. restrs. and SS energy: 0.340 (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: 6
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -668.508805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.508805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.785664 (E_RNA)
where:
Base-Base interactions energy: -466.877
where: short stacking energy: -200.036
Base-Backbone interact. energy: -1.018
local terms energy: -200.890349
where:
bonds (distance) C4'-P energy: -36.386
bonds (distance) P-C4' energy: -38.236
flat angles C4'-P-C4' energy: -39.265
flat angles P-C4'-P energy: -26.578
tors. eta vs tors. theta energy: -60.424
Dist. restrs. and SS energy: 0.277 (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: 9
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -655.605387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.605387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.801946 (E_RNA)
where:
Base-Base interactions energy: -479.240
where: short stacking energy: -191.180
Base-Backbone interact. energy: -0.243
local terms energy: -176.319222
where:
bonds (distance) C4'-P energy: -23.949
bonds (distance) P-C4' energy: -32.701
flat angles C4'-P-C4' energy: -39.177
flat angles P-C4'-P energy: -29.596
tors. eta vs tors. theta energy: -50.896
Dist. restrs. and SS energy: 0.197 (S_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: 406
Temperature: 1.200000
Total energy: -637.225329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.225329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.567559 (E_RNA)
where:
Base-Base interactions energy: -456.902
where: short stacking energy: -189.335
Base-Backbone interact. energy: -0.082
local terms energy: -180.583052
where:
bonds (distance) C4'-P energy: -33.618
bonds (distance) P-C4' energy: -32.036
flat angles C4'-P-C4' energy: -40.535
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -51.675
Dist. restrs. and SS energy: 0.342 (S_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: 406
Temperature: 1.250000
Total energy: -639.744644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.744644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.971627 (E_RNA)
where:
Base-Base interactions energy: -463.272
where: short stacking energy: -187.363
Base-Backbone interact. energy: -0.480
local terms energy: -176.219661
where:
bonds (distance) C4'-P energy: -29.270
bonds (distance) P-C4' energy: -29.969
flat angles C4'-P-C4' energy: -38.454
flat angles P-C4'-P energy: -26.303
tors. eta vs tors. theta energy: -52.225
Dist. restrs. and SS energy: 0.227 (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: 4
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -616.604103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.604103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.215406 (E_RNA)
where:
Base-Base interactions energy: -437.306
where: short stacking energy: -180.650
Base-Backbone interact. energy: -0.583
local terms energy: -179.325836
where:
bonds (distance) C4'-P energy: -32.342
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -38.826
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -51.511
Dist. restrs. and SS energy: 0.611 (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: 7
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -623.165097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.165097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.759766 (E_RNA)
where:
Base-Base interactions energy: -446.767
where: short stacking energy: -186.902
Base-Backbone interact. energy: -0.595
local terms energy: -176.397948
where:
bonds (distance) C4'-P energy: -32.119
bonds (distance) P-C4' energy: -26.866
flat angles C4'-P-C4' energy: -41.315
flat angles P-C4'-P energy: -26.811
tors. eta vs tors. theta energy: -49.287
Dist. restrs. and SS energy: 0.595 (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: 3
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -750.591137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.591137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.874348 (E_RNA)
where:
Base-Base interactions energy: -538.252
where: short stacking energy: -207.284
Base-Backbone interact. energy: -0.468
local terms energy: -212.154446
where:
bonds (distance) C4'-P energy: -39.176
bonds (distance) P-C4' energy: -37.334
flat angles C4'-P-C4' energy: -46.381
flat angles P-C4'-P energy: -31.731
tors. eta vs tors. theta energy: -57.533
Dist. restrs. and SS energy: 0.283 (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: 1
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -702.790614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.790614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.133864 (E_RNA)
where:
Base-Base interactions energy: -495.518
where: short stacking energy: -205.150
Base-Backbone interact. energy: -0.046
local terms energy: -207.569370
where:
bonds (distance) C4'-P energy: -41.190
bonds (distance) P-C4' energy: -31.109
flat angles C4'-P-C4' energy: -42.957
flat angles P-C4'-P energy: -30.929
tors. eta vs tors. theta energy: -61.384
Dist. restrs. and SS energy: 0.343 (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: 10
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -700.780251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.780251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.051901 (E_RNA)
where:
Base-Base interactions energy: -506.417
where: short stacking energy: -213.818
Base-Backbone interact. energy: -0.385
local terms energy: -194.250099
where:
bonds (distance) C4'-P energy: -24.273
bonds (distance) P-C4' energy: -31.683
flat angles C4'-P-C4' energy: -42.086
flat angles P-C4'-P energy: -35.793
tors. eta vs tors. theta energy: -60.415
Dist. restrs. and SS energy: 0.272 (S_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: 407
Temperature: 1.050000
Total energy: -676.259320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.259320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.527490 (E_RNA)
where:
Base-Base interactions energy: -481.741
where: short stacking energy: -203.476
Base-Backbone interact. energy: 0.218
local terms energy: -195.003784
where:
bonds (distance) C4'-P energy: -33.858
bonds (distance) P-C4' energy: -28.901
flat angles C4'-P-C4' energy: -41.616
flat angles P-C4'-P energy: -28.971
tors. eta vs tors. theta energy: -61.658
Dist. restrs. and SS energy: 0.268 (S_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: 407
Temperature: 1.100000
Total energy: -667.740351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.740351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.204231 (E_RNA)
where:
Base-Base interactions energy: -473.233
where: short stacking energy: -200.359
Base-Backbone interact. energy: -0.170
local terms energy: -194.801939
where:
bonds (distance) C4'-P energy: -33.251
bonds (distance) P-C4' energy: -40.123
flat angles C4'-P-C4' energy: -38.557
flat angles P-C4'-P energy: -28.252
tors. eta vs tors. theta energy: -54.620
Dist. restrs. and SS energy: 0.464 (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: 2
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -649.713057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.713057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.945203 (E_RNA)
where:
Base-Base interactions energy: -465.485
where: short stacking energy: -190.269
Base-Backbone interact. energy: -1.538
local terms energy: -182.921828
where:
bonds (distance) C4'-P energy: -29.884
bonds (distance) P-C4' energy: -39.752
flat angles C4'-P-C4' energy: -35.014
flat angles P-C4'-P energy: -28.265
tors. eta vs tors. theta energy: -50.006
Dist. restrs. and SS energy: 0.232 (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: 9
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -654.680774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.680774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.937735 (E_RNA)
where:
Base-Base interactions energy: -461.986
where: short stacking energy: -188.272
Base-Backbone interact. energy: -0.486
local terms energy: -192.465565
where:
bonds (distance) C4'-P energy: -36.544
bonds (distance) P-C4' energy: -38.763
flat angles C4'-P-C4' energy: -40.361
flat angles P-C4'-P energy: -22.289
tors. eta vs tors. theta energy: -54.508
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -639.570685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.570685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.855334 (E_RNA)
where:
Base-Base interactions energy: -450.496
where: short stacking energy: -184.451
Base-Backbone interact. energy: 2.578
local terms energy: -191.937247
where:
bonds (distance) C4'-P energy: -37.100
bonds (distance) P-C4' energy: -37.141
flat angles C4'-P-C4' energy: -41.761
flat angles P-C4'-P energy: -22.669
tors. eta vs tors. theta energy: -53.267
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -637.514113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.514113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.398028 (E_RNA)
where:
Base-Base interactions energy: -468.699
where: short stacking energy: -192.222
Base-Backbone interact. energy: -0.446
local terms energy: -169.252479
where:
bonds (distance) C4'-P energy: -32.454
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -33.730
flat angles P-C4'-P energy: -29.466
tors. eta vs tors. theta energy: -48.131
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -641.529300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.529300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.887590 (E_RNA)
where:
Base-Base interactions energy: -463.718
where: short stacking energy: -195.433
Base-Backbone interact. energy: -0.327
local terms energy: -177.842848
where:
bonds (distance) C4'-P energy: -34.524
bonds (distance) P-C4' energy: -33.056
flat angles C4'-P-C4' energy: -32.258
flat angles P-C4'-P energy: -25.064
tors. eta vs tors. theta energy: -52.941
Dist. restrs. and SS energy: 0.358 (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: 3
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -757.075814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.075814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.327746 (E_RNA)
where:
Base-Base interactions energy: -549.031
where: short stacking energy: -207.821
Base-Backbone interact. energy: -0.952
local terms energy: -207.345286
where:
bonds (distance) C4'-P energy: -38.794
bonds (distance) P-C4' energy: -40.677
flat angles C4'-P-C4' energy: -40.257
flat angles P-C4'-P energy: -30.079
tors. eta vs tors. theta energy: -57.539
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -713.383352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.383352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.627190 (E_RNA)
where:
Base-Base interactions energy: -511.058
where: short stacking energy: -210.502
Base-Backbone interact. energy: -0.182
local terms energy: -202.386657
where:
bonds (distance) C4'-P energy: -35.812
bonds (distance) P-C4' energy: -37.638
flat angles C4'-P-C4' energy: -39.139
flat angles P-C4'-P energy: -30.822
tors. eta vs tors. theta energy: -58.976
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -696.934182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.934182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.112084 (E_RNA)
where:
Base-Base interactions energy: -506.076
where: short stacking energy: -215.894
Base-Backbone interact. energy: 0.490
local terms energy: -191.526013
where:
bonds (distance) C4'-P energy: -35.079
bonds (distance) P-C4' energy: -26.775
flat angles C4'-P-C4' energy: -45.541
flat angles P-C4'-P energy: -26.151
tors. eta vs tors. theta energy: -57.980
Dist. restrs. and SS energy: 0.178 (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: 6
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -681.131477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.131477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.098878 (E_RNA)
where:
Base-Base interactions energy: -488.767
where: short stacking energy: -202.431
Base-Backbone interact. energy: -0.832
local terms energy: -192.499537
where:
bonds (distance) C4'-P energy: -34.008
bonds (distance) P-C4' energy: -37.421
flat angles C4'-P-C4' energy: -38.583
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -57.856
Dist. restrs. and SS energy: 0.967 (S_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: 408
Temperature: 1.100000
Total energy: -665.855803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.855803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.336466 (E_RNA)
where:
Base-Base interactions energy: -473.577
where: short stacking energy: -199.576
Base-Backbone interact. energy: -0.859
local terms energy: -191.900224
where:
bonds (distance) C4'-P energy: -34.135
bonds (distance) P-C4' energy: -36.311
flat angles C4'-P-C4' energy: -33.962
flat angles P-C4'-P energy: -30.101
tors. eta vs tors. theta energy: -57.391
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -654.232326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.232326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.805737 (E_RNA)
where:
Base-Base interactions energy: -466.067
where: short stacking energy: -195.816
Base-Backbone interact. energy: -1.675
local terms energy: -187.063124
where:
bonds (distance) C4'-P energy: -32.628
bonds (distance) P-C4' energy: -37.439
flat angles C4'-P-C4' energy: -39.183
flat angles P-C4'-P energy: -26.990
tors. eta vs tors. theta energy: -50.823
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -642.537593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.537593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.026869 (E_RNA)
where:
Base-Base interactions energy: -454.285
where: short stacking energy: -177.206
Base-Backbone interact. energy: -0.567
local terms energy: -188.175031
where:
bonds (distance) C4'-P energy: -39.189
bonds (distance) P-C4' energy: -33.166
flat angles C4'-P-C4' energy: -41.936
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -50.376
Dist. restrs. and SS energy: 0.489 (S_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: 408
Temperature: 1.250000
Total energy: -628.946699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.946699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.339023 (E_RNA)
where:
Base-Base interactions energy: -448.567
where: short stacking energy: -178.951
Base-Backbone interact. energy: -0.568
local terms energy: -180.204625
where:
bonds (distance) C4'-P energy: -37.060
bonds (distance) P-C4' energy: -35.529
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -27.819
tors. eta vs tors. theta energy: -49.388
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -605.555780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.555780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.304082 (E_RNA)
where:
Base-Base interactions energy: -448.393
where: short stacking energy: -179.067
Base-Backbone interact. energy: -1.061
local terms energy: -156.849730
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -33.567
flat angles C4'-P-C4' energy: -29.963
flat angles P-C4'-P energy: -23.863
tors. eta vs tors. theta energy: -42.827
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -600.325236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.325236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.571159 (E_RNA)
where:
Base-Base interactions energy: -443.597
where: short stacking energy: -170.015
Base-Backbone interact. energy: -0.397
local terms energy: -156.577678
where:
bonds (distance) C4'-P energy: -28.923
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -32.510
flat angles P-C4'-P energy: -18.885
tors. eta vs tors. theta energy: -47.777
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -752.688448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.688448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.978403 (E_RNA)
where:
Base-Base interactions energy: -553.961
where: short stacking energy: -220.736
Base-Backbone interact. energy: 1.338
local terms energy: -200.355339
where:
bonds (distance) C4'-P energy: -37.890
bonds (distance) P-C4' energy: -36.559
flat angles C4'-P-C4' energy: -42.519
flat angles P-C4'-P energy: -24.804
tors. eta vs tors. theta energy: -58.583
Dist. restrs. and SS energy: 0.290 (S_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: 409
Temperature: 0.950000
Total energy: -723.417815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.417815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.566957 (E_RNA)
where:
Base-Base interactions energy: -527.037
where: short stacking energy: -212.005
Base-Backbone interact. energy: 0.581
local terms energy: -197.110994
where:
bonds (distance) C4'-P energy: -31.523
bonds (distance) P-C4' energy: -36.142
flat angles C4'-P-C4' energy: -45.829
flat angles P-C4'-P energy: -27.541
tors. eta vs tors. theta energy: -56.076
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -704.197016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.197016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.370925 (E_RNA)
where:
Base-Base interactions energy: -487.777
where: short stacking energy: -214.910
Base-Backbone interact. energy: -0.034
local terms energy: -216.560285
where:
bonds (distance) C4'-P energy: -39.959
bonds (distance) P-C4' energy: -40.363
flat angles C4'-P-C4' energy: -46.480
flat angles P-C4'-P energy: -28.173
tors. eta vs tors. theta energy: -61.585
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -674.097877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.097877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.588809 (E_RNA)
where:
Base-Base interactions energy: -480.255
where: short stacking energy: -204.480
Base-Backbone interact. energy: 0.096
local terms energy: -194.430671
where:
bonds (distance) C4'-P energy: -28.586
bonds (distance) P-C4' energy: -40.152
flat angles C4'-P-C4' energy: -36.660
flat angles P-C4'-P energy: -33.236
tors. eta vs tors. theta energy: -55.797
Dist. restrs. and SS energy: 0.491 (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: 6
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -658.677142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.677142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.256531 (E_RNA)
where:
Base-Base interactions energy: -467.620
where: short stacking energy: -187.888
Base-Backbone interact. energy: -0.411
local terms energy: -191.225171
where:
bonds (distance) C4'-P energy: -35.815
bonds (distance) P-C4' energy: -35.117
flat angles C4'-P-C4' energy: -37.519
flat angles P-C4'-P energy: -28.741
tors. eta vs tors. theta energy: -54.034
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -663.972117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.972117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.143380 (E_RNA)
where:
Base-Base interactions energy: -474.896
where: short stacking energy: -198.097
Base-Backbone interact. energy: -0.134
local terms energy: -189.112851
where:
bonds (distance) C4'-P energy: -36.661
bonds (distance) P-C4' energy: -37.758
flat angles C4'-P-C4' energy: -35.074
flat angles P-C4'-P energy: -27.254
tors. eta vs tors. theta energy: -52.367
Dist. restrs. and SS energy: 0.171 (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: 2
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -643.661236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.661236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.082447 (E_RNA)
where:
Base-Base interactions energy: -468.545
where: short stacking energy: -191.608
Base-Backbone interact. energy: -2.877
local terms energy: -172.660299
where:
bonds (distance) C4'-P energy: -31.223
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -34.095
flat angles P-C4'-P energy: -25.578
tors. eta vs tors. theta energy: -52.452
Dist. restrs. and SS energy: 0.421 (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: 7
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -624.489701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.489701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.146959 (E_RNA)
where:
Base-Base interactions energy: -443.630
where: short stacking energy: -182.642
Base-Backbone interact. energy: -0.171
local terms energy: -181.346715
where:
bonds (distance) C4'-P energy: -32.665
bonds (distance) P-C4' energy: -36.864
flat angles C4'-P-C4' energy: -35.929
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -53.794
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -621.959480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.959480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.859209 (E_RNA)
where:
Base-Base interactions energy: -446.750
where: short stacking energy: -180.614
Base-Backbone interact. energy: 0.630
local terms energy: -176.739050
where:
bonds (distance) C4'-P energy: -37.275
bonds (distance) P-C4' energy: -28.049
flat angles C4'-P-C4' energy: -44.437
flat angles P-C4'-P energy: -17.400
tors. eta vs tors. theta energy: -49.578
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -598.960912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.960912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.382457 (E_RNA)
where:
Base-Base interactions energy: -429.545
where: short stacking energy: -176.159
Base-Backbone interact. energy: -0.128
local terms energy: -170.708832
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -33.458
flat angles C4'-P-C4' energy: -35.617
flat angles P-C4'-P energy: -25.251
tors. eta vs tors. theta energy: -50.440
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -741.344539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.344539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.542945 (E_RNA)
where:
Base-Base interactions energy: -532.434
where: short stacking energy: -212.134
Base-Backbone interact. energy: -0.783
local terms energy: -208.325275
where:
bonds (distance) C4'-P energy: -38.665
bonds (distance) P-C4' energy: -43.130
flat angles C4'-P-C4' energy: -41.158
flat angles P-C4'-P energy: -32.229
tors. eta vs tors. theta energy: -53.142
Dist. restrs. and SS energy: 0.198 (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: 1
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -708.880778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.880778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.556750 (E_RNA)
where:
Base-Base interactions energy: -505.558
where: short stacking energy: -197.081
Base-Backbone interact. energy: -1.108
local terms energy: -202.890535
where:
bonds (distance) C4'-P energy: -30.159
bonds (distance) P-C4' energy: -43.926
flat angles C4'-P-C4' energy: -46.036
flat angles P-C4'-P energy: -24.624
tors. eta vs tors. theta energy: -58.146
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -704.988202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.988202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.586772 (E_RNA)
where:
Base-Base interactions energy: -501.166
where: short stacking energy: -217.062
Base-Backbone interact. energy: -0.210
local terms energy: -204.211050
where:
bonds (distance) C4'-P energy: -34.642
bonds (distance) P-C4' energy: -30.132
flat angles C4'-P-C4' energy: -47.225
flat angles P-C4'-P energy: -31.280
tors. eta vs tors. theta energy: -60.932
Dist. restrs. and SS energy: 0.599 (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: 8
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -678.812787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.812787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.298408 (E_RNA)
where:
Base-Base interactions energy: -474.687
where: short stacking energy: -202.359
Base-Backbone interact. energy: -0.109
local terms energy: -204.502844
where:
bonds (distance) C4'-P energy: -33.480
bonds (distance) P-C4' energy: -38.095
flat angles C4'-P-C4' energy: -44.399
flat angles P-C4'-P energy: -28.416
tors. eta vs tors. theta energy: -60.112
Dist. restrs. and SS energy: 0.486 (S_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: 410
Temperature: 1.100000
Total energy: -668.003525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.003525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.849785 (E_RNA)
where:
Base-Base interactions energy: -469.339
where: short stacking energy: -195.473
Base-Backbone interact. energy: -0.298
local terms energy: -199.212882
where:
bonds (distance) C4'-P energy: -34.363
bonds (distance) P-C4' energy: -40.713
flat angles C4'-P-C4' energy: -45.033
flat angles P-C4'-P energy: -27.866
tors. eta vs tors. theta energy: -51.238
Dist. restrs. and SS energy: 0.846 (S_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: 410
Temperature: 1.150000
Total energy: -636.384239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.384239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.680375 (E_RNA)
where:
Base-Base interactions energy: -459.218
where: short stacking energy: -181.603
Base-Backbone interact. energy: -0.251
local terms energy: -177.211729
where:
bonds (distance) C4'-P energy: -30.469
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -39.552
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -52.745
Dist. restrs. and SS energy: 0.296 (S_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: 410
Temperature: 1.200000
Total energy: -639.068424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.068424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.709401 (E_RNA)
where:
Base-Base interactions energy: -458.926
where: short stacking energy: -179.036
Base-Backbone interact. energy: 0.820
local terms energy: -181.603457
where:
bonds (distance) C4'-P energy: -33.658
bonds (distance) P-C4' energy: -27.571
flat angles C4'-P-C4' energy: -37.774
flat angles P-C4'-P energy: -32.320
tors. eta vs tors. theta energy: -50.281
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -631.433969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.433969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.964182 (E_RNA)
where:
Base-Base interactions energy: -457.092
where: short stacking energy: -182.508
Base-Backbone interact. energy: 1.111
local terms energy: -175.982482
where:
bonds (distance) C4'-P energy: -29.807
bonds (distance) P-C4' energy: -35.422
flat angles C4'-P-C4' energy: -38.428
flat angles P-C4'-P energy: -22.942
tors. eta vs tors. theta energy: -49.383
Dist. restrs. and SS energy: 0.530 (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: 5
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -616.383654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.383654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.187520 (E_RNA)
where:
Base-Base interactions energy: -440.537
where: short stacking energy: -189.592
Base-Backbone interact. energy: -0.605
local terms energy: -176.045092
where:
bonds (distance) C4'-P energy: -30.208
bonds (distance) P-C4' energy: -38.989
flat angles C4'-P-C4' energy: -33.727
flat angles P-C4'-P energy: -19.421
tors. eta vs tors. theta energy: -53.700
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -608.025921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.025921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.232716 (E_RNA)
where:
Base-Base interactions energy: -439.755
where: short stacking energy: -169.504
Base-Backbone interact. energy: -0.417
local terms energy: -168.061410
where:
bonds (distance) C4'-P energy: -36.592
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -37.712
flat angles P-C4'-P energy: -23.648
tors. eta vs tors. theta energy: -44.155
Dist. restrs. and SS energy: 0.207 (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: 3
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -750.761839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.761839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.198923 (E_RNA)
where:
Base-Base interactions energy: -543.445
where: short stacking energy: -217.857
Base-Backbone interact. energy: 1.917
local terms energy: -209.670502
where:
bonds (distance) C4'-P energy: -35.817
bonds (distance) P-C4' energy: -37.641
flat angles C4'-P-C4' energy: -43.379
flat angles P-C4'-P energy: -34.270
tors. eta vs tors. theta energy: -58.564
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -702.841307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.841307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.080196 (E_RNA)
where:
Base-Base interactions energy: -493.924
where: short stacking energy: -209.916
Base-Backbone interact. energy: -0.191
local terms energy: -208.964774
where:
bonds (distance) C4'-P energy: -32.790
bonds (distance) P-C4' energy: -40.120
flat angles C4'-P-C4' energy: -42.354
flat angles P-C4'-P energy: -29.651
tors. eta vs tors. theta energy: -64.051
Dist. restrs. and SS energy: 0.239 (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: 1
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -687.786641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.786641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.914037 (E_RNA)
where:
Base-Base interactions energy: -492.613
where: short stacking energy: -207.837
Base-Backbone interact. energy: -1.497
local terms energy: -193.804093
where:
bonds (distance) C4'-P energy: -32.202
bonds (distance) P-C4' energy: -34.131
flat angles C4'-P-C4' energy: -41.723
flat angles P-C4'-P energy: -25.633
tors. eta vs tors. theta energy: -60.116
Dist. restrs. and SS energy: 0.127 (S_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: 411
Temperature: 1.050000
Total energy: -668.689067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.689067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.284589 (E_RNA)
where:
Base-Base interactions energy: -467.085
where: short stacking energy: -184.850
Base-Backbone interact. energy: -0.232
local terms energy: -201.967294
where:
bonds (distance) C4'-P energy: -31.285
bonds (distance) P-C4' energy: -44.470
flat angles C4'-P-C4' energy: -43.141
flat angles P-C4'-P energy: -29.817
tors. eta vs tors. theta energy: -53.254
Dist. restrs. and SS energy: 0.596 (S_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: 411
Temperature: 1.100000
Total energy: -644.650349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.650349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.210491 (E_RNA)
where:
Base-Base interactions energy: -472.297
where: short stacking energy: -192.862
Base-Backbone interact. energy: -0.752
local terms energy: -172.161186
where:
bonds (distance) C4'-P energy: -28.172
bonds (distance) P-C4' energy: -35.901
flat angles C4'-P-C4' energy: -35.675
flat angles P-C4'-P energy: -21.490
tors. eta vs tors. theta energy: -50.923
Dist. restrs. and SS energy: 0.560 (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: 7
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -659.226284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.226284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.618633 (E_RNA)
where:
Base-Base interactions energy: -488.648
where: short stacking energy: -186.629
Base-Backbone interact. energy: -0.939
local terms energy: -170.031285
where:
bonds (distance) C4'-P energy: -28.218
bonds (distance) P-C4' energy: -32.975
flat angles C4'-P-C4' energy: -35.581
flat angles P-C4'-P energy: -21.790
tors. eta vs tors. theta energy: -51.468
Dist. restrs. and SS energy: 0.392 (S_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: 411
Temperature: 1.200000
Total energy: -641.124302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.124302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.578207 (E_RNA)
where:
Base-Base interactions energy: -462.680
where: short stacking energy: -179.523
Base-Backbone interact. energy: -0.293
local terms energy: -178.604492
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -37.426
flat angles C4'-P-C4' energy: -36.103
flat angles P-C4'-P energy: -28.441
tors. eta vs tors. theta energy: -49.800
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -624.374097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.374097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.891559 (E_RNA)
where:
Base-Base interactions energy: -449.972
where: short stacking energy: -178.486
Base-Backbone interact. energy: -0.395
local terms energy: -174.524531
where:
bonds (distance) C4'-P energy: -31.218
bonds (distance) P-C4' energy: -33.898
flat angles C4'-P-C4' energy: -37.146
flat angles P-C4'-P energy: -25.485
tors. eta vs tors. theta energy: -46.778
Dist. restrs. and SS energy: 0.517 (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: 411
Temperature: 1.300000
Total energy: -617.916174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.916174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.341846 (E_RNA)
where:
Base-Base interactions energy: -436.835
where: short stacking energy: -178.418
Base-Backbone interact. energy: -1.488
local terms energy: -180.018649
where:
bonds (distance) C4'-P energy: -33.179
bonds (distance) P-C4' energy: -29.796
flat angles C4'-P-C4' energy: -39.808
flat angles P-C4'-P energy: -29.649
tors. eta vs tors. theta energy: -47.586
Dist. restrs. and SS energy: 0.426 (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: 4
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -602.238463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.238463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.683302 (E_RNA)
where:
Base-Base interactions energy: -433.670
where: short stacking energy: -171.481
Base-Backbone interact. energy: 1.684
local terms energy: -170.697183
where:
bonds (distance) C4'-P energy: -23.219
bonds (distance) P-C4' energy: -36.894
flat angles C4'-P-C4' energy: -41.517
flat angles P-C4'-P energy: -28.131
tors. eta vs tors. theta energy: -40.936
Dist. restrs. and SS energy: 0.445 (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: 3
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -735.294991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.294991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.584993 (E_RNA)
where:
Base-Base interactions energy: -548.436
where: short stacking energy: -210.762
Base-Backbone interact. energy: 0.535
local terms energy: -187.684312
where:
bonds (distance) C4'-P energy: -32.575
bonds (distance) P-C4' energy: -31.242
flat angles C4'-P-C4' energy: -39.901
flat angles P-C4'-P energy: -27.748
tors. eta vs tors. theta energy: -56.219
Dist. restrs. and SS energy: 0.290 (S_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: 412
Temperature: 0.950000
Total energy: -696.834753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.834753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.079626 (E_RNA)
where:
Base-Base interactions energy: -490.153
where: short stacking energy: -201.703
Base-Backbone interact. energy: -0.325
local terms energy: -206.602315
where:
bonds (distance) C4'-P energy: -34.315
bonds (distance) P-C4' energy: -40.499
flat angles C4'-P-C4' energy: -42.443
flat angles P-C4'-P energy: -30.565
tors. eta vs tors. theta energy: -58.781
Dist. restrs. and SS energy: 0.245 (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: 1
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -688.556633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.556633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.784290 (E_RNA)
where:
Base-Base interactions energy: -492.503
where: short stacking energy: -197.037
Base-Backbone interact. energy: -0.416
local terms energy: -195.865350
where:
bonds (distance) C4'-P energy: -37.680
bonds (distance) P-C4' energy: -32.676
flat angles C4'-P-C4' energy: -42.295
flat angles P-C4'-P energy: -29.501
tors. eta vs tors. theta energy: -53.714
Dist. restrs. and SS energy: 0.228 (S_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: 412
Temperature: 1.050000
Total energy: -688.460976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.460976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.801621 (E_RNA)
where:
Base-Base interactions energy: -484.906
where: short stacking energy: -199.079
Base-Backbone interact. energy: -0.049
local terms energy: -203.846588
where:
bonds (distance) C4'-P energy: -36.927
bonds (distance) P-C4' energy: -35.104
flat angles C4'-P-C4' energy: -41.364
flat angles P-C4'-P energy: -32.550
tors. eta vs tors. theta energy: -57.902
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -666.568980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.568980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.905605 (E_RNA)
where:
Base-Base interactions energy: -475.541
where: short stacking energy: -187.680
Base-Backbone interact. energy: -1.295
local terms energy: -190.069083
where:
bonds (distance) C4'-P energy: -37.421
bonds (distance) P-C4' energy: -33.029
flat angles C4'-P-C4' energy: -40.580
flat angles P-C4'-P energy: -28.550
tors. eta vs tors. theta energy: -50.489
Dist. restrs. and SS energy: 0.337 (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: 8
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -652.248651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.248651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.115272 (E_RNA)
where:
Base-Base interactions energy: -464.355
where: short stacking energy: -193.905
Base-Backbone interact. energy: 0.705
local terms energy: -189.464784
where:
bonds (distance) C4'-P energy: -37.068
bonds (distance) P-C4' energy: -33.701
flat angles C4'-P-C4' energy: -36.630
flat angles P-C4'-P energy: -28.287
tors. eta vs tors. theta energy: -53.779
Dist. restrs. and SS energy: 0.867 (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: 5
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -637.619969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.619969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.151411 (E_RNA)
where:
Base-Base interactions energy: -460.680
where: short stacking energy: -190.498
Base-Backbone interact. energy: -0.418
local terms energy: -177.054155
where:
bonds (distance) C4'-P energy: -28.494
bonds (distance) P-C4' energy: -36.747
flat angles C4'-P-C4' energy: -37.962
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -50.324
Dist. restrs. and SS energy: 0.531 (S_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: 412
Temperature: 1.250000
Total energy: -629.175922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.175922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.727764 (E_RNA)
where:
Base-Base interactions energy: -458.365
where: short stacking energy: -186.846
Base-Backbone interact. energy: -1.241
local terms energy: -170.121717
where:
bonds (distance) C4'-P energy: -27.533
bonds (distance) P-C4' energy: -35.288
flat angles C4'-P-C4' energy: -31.802
flat angles P-C4'-P energy: -22.844
tors. eta vs tors. theta energy: -52.654
Dist. restrs. and SS energy: 0.552 (S_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: 412
Temperature: 1.300000
Total energy: -619.127520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.127520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.670180 (E_RNA)
where:
Base-Base interactions energy: -435.304
where: short stacking energy: -167.819
Base-Backbone interact. energy: 1.400
local terms energy: -185.765592
where:
bonds (distance) C4'-P energy: -33.036
bonds (distance) P-C4' energy: -35.593
flat angles C4'-P-C4' energy: -33.999
flat angles P-C4'-P energy: -33.079
tors. eta vs tors. theta energy: -50.058
Dist. restrs. and SS energy: 0.543 (S_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: 412
Temperature: 1.350000
Total energy: -613.758523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.758523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.205941 (E_RNA)
where:
Base-Base interactions energy: -448.082
where: short stacking energy: -184.007
Base-Backbone interact. energy: 0.020
local terms energy: -166.144201
where:
bonds (distance) C4'-P energy: -23.519
bonds (distance) P-C4' energy: -21.369
flat angles C4'-P-C4' energy: -35.441
flat angles P-C4'-P energy: -33.108
tors. eta vs tors. theta energy: -52.707
Dist. restrs. and SS energy: 0.447 (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: 3
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -739.754168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.754168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.050729 (E_RNA)
where:
Base-Base interactions energy: -532.208
where: short stacking energy: -212.797
Base-Backbone interact. energy: -1.170
local terms energy: -206.673064
where:
bonds (distance) C4'-P energy: -38.280
bonds (distance) P-C4' energy: -39.148
flat angles C4'-P-C4' energy: -41.029
flat angles P-C4'-P energy: -32.216
tors. eta vs tors. theta energy: -56.000
Dist. restrs. and SS energy: 0.297 (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: 10
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -705.156297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.156297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.628820 (E_RNA)
where:
Base-Base interactions energy: -491.133
where: short stacking energy: -212.244
Base-Backbone interact. energy: -0.902
local terms energy: -213.593247
where:
bonds (distance) C4'-P energy: -37.468
bonds (distance) P-C4' energy: -39.948
flat angles C4'-P-C4' energy: -44.624
flat angles P-C4'-P energy: -31.240
tors. eta vs tors. theta energy: -60.314
Dist. restrs. and SS energy: 0.473 (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: 1
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -713.218982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.218982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.859504 (E_RNA)
where:
Base-Base interactions energy: -507.262
where: short stacking energy: -216.952
Base-Backbone interact. energy: 0.356
local terms energy: -206.952923
where:
bonds (distance) C4'-P energy: -40.175
bonds (distance) P-C4' energy: -32.390
flat angles C4'-P-C4' energy: -43.780
flat angles P-C4'-P energy: -29.597
tors. eta vs tors. theta energy: -61.011
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -683.923252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.923252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.494222 (E_RNA)
where:
Base-Base interactions energy: -490.174
where: short stacking energy: -207.847
Base-Backbone interact. energy: -1.687
local terms energy: -192.633694
where:
bonds (distance) C4'-P energy: -37.443
bonds (distance) P-C4' energy: -36.125
flat angles C4'-P-C4' energy: -40.986
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -54.113
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -651.543098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.543098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.044970 (E_RNA)
where:
Base-Base interactions energy: -475.082
where: short stacking energy: -185.373
Base-Backbone interact. energy: 1.820
local terms energy: -178.782726
where:
bonds (distance) C4'-P energy: -31.883
bonds (distance) P-C4' energy: -36.313
flat angles C4'-P-C4' energy: -30.287
flat angles P-C4'-P energy: -28.949
tors. eta vs tors. theta energy: -51.351
Dist. restrs. and SS energy: 0.502 (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: 5
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -674.567787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.567787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.940488 (E_RNA)
where:
Base-Base interactions energy: -492.951
where: short stacking energy: -198.735
Base-Backbone interact. energy: -0.563
local terms energy: -181.426764
where:
bonds (distance) C4'-P energy: -34.542
bonds (distance) P-C4' energy: -21.405
flat angles C4'-P-C4' energy: -43.883
flat angles P-C4'-P energy: -30.367
tors. eta vs tors. theta energy: -51.231
Dist. restrs. and SS energy: 0.373 (S_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: 413
Temperature: 1.200000
Total energy: -644.829552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.829552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.012953 (E_RNA)
where:
Base-Base interactions energy: -467.355
where: short stacking energy: -198.309
Base-Backbone interact. energy: -0.417
local terms energy: -177.241049
where:
bonds (distance) C4'-P energy: -34.230
bonds (distance) P-C4' energy: -15.406
flat angles C4'-P-C4' energy: -40.562
flat angles P-C4'-P energy: -32.181
tors. eta vs tors. theta energy: -54.863
Dist. restrs. and SS energy: 0.183 (S_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: 413
Temperature: 1.250000
Total energy: -619.604065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.604065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.058308 (E_RNA)
where:
Base-Base interactions energy: -437.836
where: short stacking energy: -185.337
Base-Backbone interact. energy: 1.147
local terms energy: -183.369882
where:
bonds (distance) C4'-P energy: -28.612
bonds (distance) P-C4' energy: -36.454
flat angles C4'-P-C4' energy: -41.668
flat angles P-C4'-P energy: -22.520
tors. eta vs tors. theta energy: -54.116
Dist. restrs. and SS energy: 0.454 (S_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: 413
Temperature: 1.300000
Total energy: -624.032318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.032318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.600385 (E_RNA)
where:
Base-Base interactions energy: -451.435
where: short stacking energy: -189.574
Base-Backbone interact. energy: -0.147
local terms energy: -173.018090
where:
bonds (distance) C4'-P energy: -32.215
bonds (distance) P-C4' energy: -25.599
flat angles C4'-P-C4' energy: -36.835
flat angles P-C4'-P energy: -24.133
tors. eta vs tors. theta energy: -54.236
Dist. restrs. and SS energy: 0.568 (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: 2
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -620.487842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.487842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.719253 (E_RNA)
where:
Base-Base interactions energy: -449.232
where: short stacking energy: -179.005
Base-Backbone interact. energy: -0.989
local terms energy: -170.498262
where:
bonds (distance) C4'-P energy: -27.419
bonds (distance) P-C4' energy: -28.084
flat angles C4'-P-C4' energy: -34.288
flat angles P-C4'-P energy: -25.624
tors. eta vs tors. theta energy: -55.083
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -745.724359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.724359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.844428 (E_RNA)
where:
Base-Base interactions energy: -548.045
where: short stacking energy: -213.458
Base-Backbone interact. energy: -1.254
local terms energy: -196.546106
where:
bonds (distance) C4'-P energy: -34.694
bonds (distance) P-C4' energy: -41.680
flat angles C4'-P-C4' energy: -38.681
flat angles P-C4'-P energy: -25.652
tors. eta vs tors. theta energy: -55.838
Dist. restrs. and SS energy: 0.120 (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: 414
Temperature: 0.950000
Total energy: -696.351265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.351265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.775720 (E_RNA)
where:
Base-Base interactions energy: -502.632
where: short stacking energy: -206.561
Base-Backbone interact. energy: -0.914
local terms energy: -193.229870
where:
bonds (distance) C4'-P energy: -35.829
bonds (distance) P-C4' energy: -32.433
flat angles C4'-P-C4' energy: -43.687
flat angles P-C4'-P energy: -26.675
tors. eta vs tors. theta energy: -54.607
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -704.685891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.685891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.015117 (E_RNA)
where:
Base-Base interactions energy: -501.490
where: short stacking energy: -207.806
Base-Backbone interact. energy: 0.019
local terms energy: -203.543628
where:
bonds (distance) C4'-P energy: -36.765
bonds (distance) P-C4' energy: -34.989
flat angles C4'-P-C4' energy: -44.641
flat angles P-C4'-P energy: -31.760
tors. eta vs tors. theta energy: -55.388
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -675.707804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.707804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.740378 (E_RNA)
where:
Base-Base interactions energy: -487.985
where: short stacking energy: -198.599
Base-Backbone interact. energy: -1.569
local terms energy: -187.185712
where:
bonds (distance) C4'-P energy: -36.455
bonds (distance) P-C4' energy: -26.045
flat angles C4'-P-C4' energy: -42.031
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -59.648
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -664.926385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.926385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.438436 (E_RNA)
where:
Base-Base interactions energy: -476.709
where: short stacking energy: -200.918
Base-Backbone interact. energy: -0.574
local terms energy: -188.155373
where:
bonds (distance) C4'-P energy: -33.364
bonds (distance) P-C4' energy: -35.334
flat angles C4'-P-C4' energy: -39.821
flat angles P-C4'-P energy: -27.079
tors. eta vs tors. theta energy: -52.558
Dist. restrs. and SS energy: 0.512 (S_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: 414
Temperature: 1.150000
Total energy: -648.793011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.793011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.376166 (E_RNA)
where:
Base-Base interactions energy: -456.839
where: short stacking energy: -192.643
Base-Backbone interact. energy: -0.240
local terms energy: -192.296637
where:
bonds (distance) C4'-P energy: -28.838
bonds (distance) P-C4' energy: -39.892
flat angles C4'-P-C4' energy: -37.135
flat angles P-C4'-P energy: -29.738
tors. eta vs tors. theta energy: -56.694
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -629.804270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.804270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.086004 (E_RNA)
where:
Base-Base interactions energy: -448.142
where: short stacking energy: -172.054
Base-Backbone interact. energy: 1.025
local terms energy: -182.968530
where:
bonds (distance) C4'-P energy: -35.491
bonds (distance) P-C4' energy: -39.327
flat angles C4'-P-C4' energy: -36.384
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -47.892
Dist. restrs. and SS energy: 0.282 (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: 8
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -633.643478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.643478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.315206 (E_RNA)
where:
Base-Base interactions energy: -453.968
where: short stacking energy: -190.776
Base-Backbone interact. energy: -0.907
local terms energy: -179.440371
where:
bonds (distance) C4'-P energy: -28.104
bonds (distance) P-C4' energy: -36.226
flat angles C4'-P-C4' energy: -36.863
flat angles P-C4'-P energy: -26.784
tors. eta vs tors. theta energy: -51.463
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -617.665837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.665837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.009996 (E_RNA)
where:
Base-Base interactions energy: -447.989
where: short stacking energy: -175.316
Base-Backbone interact. energy: -0.981
local terms energy: -169.039741
where:
bonds (distance) C4'-P energy: -24.461
bonds (distance) P-C4' energy: -30.323
flat angles C4'-P-C4' energy: -30.233
flat angles P-C4'-P energy: -27.982
tors. eta vs tors. theta energy: -56.041
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -598.313039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.313039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.122117 (E_RNA)
where:
Base-Base interactions energy: -439.415
where: short stacking energy: -182.048
Base-Backbone interact. energy: -0.447
local terms energy: -159.259680
where:
bonds (distance) C4'-P energy: -29.693
bonds (distance) P-C4' energy: -19.074
flat angles C4'-P-C4' energy: -40.616
flat angles P-C4'-P energy: -23.890
tors. eta vs tors. theta energy: -45.986
Dist. restrs. and SS energy: 0.809 (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: 3
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -749.822257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.822257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.351757 (E_RNA)
where:
Base-Base interactions energy: -531.654
where: short stacking energy: -212.151
Base-Backbone interact. energy: -3.189
local terms energy: -215.509127
where:
bonds (distance) C4'-P energy: -32.930
bonds (distance) P-C4' energy: -44.273
flat angles C4'-P-C4' energy: -46.883
flat angles P-C4'-P energy: -33.073
tors. eta vs tors. theta energy: -58.350
Dist. restrs. and SS energy: 0.529 (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: 1
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -711.552927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.552927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.855043 (E_RNA)
where:
Base-Base interactions energy: -510.752
where: short stacking energy: -212.969
Base-Backbone interact. energy: -0.398
local terms energy: -200.705440
where:
bonds (distance) C4'-P energy: -39.645
bonds (distance) P-C4' energy: -33.437
flat angles C4'-P-C4' energy: -41.104
flat angles P-C4'-P energy: -27.129
tors. eta vs tors. theta energy: -59.390
Dist. restrs. and SS energy: 0.302 (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: 10
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -703.589378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.589378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.886302 (E_RNA)
where:
Base-Base interactions energy: -504.066
where: short stacking energy: -221.619
Base-Backbone interact. energy: 0.377
local terms energy: -200.197027
where:
bonds (distance) C4'-P energy: -32.148
bonds (distance) P-C4' energy: -39.004
flat angles C4'-P-C4' energy: -42.961
flat angles P-C4'-P energy: -27.002
tors. eta vs tors. theta energy: -59.082
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -671.382426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.382426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.586155 (E_RNA)
where:
Base-Base interactions energy: -481.754
where: short stacking energy: -188.701
Base-Backbone interact. energy: -0.311
local terms energy: -189.521569
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -31.223
flat angles C4'-P-C4' energy: -43.291
flat angles P-C4'-P energy: -33.490
tors. eta vs tors. theta energy: -52.398
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -659.902733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.902733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.401830 (E_RNA)
where:
Base-Base interactions energy: -482.315
where: short stacking energy: -196.779
Base-Backbone interact. energy: -1.052
local terms energy: -177.034759
where:
bonds (distance) C4'-P energy: -35.967
bonds (distance) P-C4' energy: -33.883
flat angles C4'-P-C4' energy: -38.378
flat angles P-C4'-P energy: -21.236
tors. eta vs tors. theta energy: -47.572
Dist. restrs. and SS energy: 0.499 (S_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: 415
Temperature: 1.150000
Total energy: -646.424512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.424512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.120316 (E_RNA)
where:
Base-Base interactions energy: -475.034
where: short stacking energy: -200.656
Base-Backbone interact. energy: -0.162
local terms energy: -171.924939
where:
bonds (distance) C4'-P energy: -21.296
bonds (distance) P-C4' energy: -37.140
flat angles C4'-P-C4' energy: -36.195
flat angles P-C4'-P energy: -28.371
tors. eta vs tors. theta energy: -48.922
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -647.821597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.821597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.195224 (E_RNA)
where:
Base-Base interactions energy: -464.767
where: short stacking energy: -193.117
Base-Backbone interact. energy: -0.282
local terms energy: -183.146564
where:
bonds (distance) C4'-P energy: -32.297
bonds (distance) P-C4' energy: -31.087
flat angles C4'-P-C4' energy: -38.584
flat angles P-C4'-P energy: -26.235
tors. eta vs tors. theta energy: -54.944
Dist. restrs. and SS energy: 0.374 (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: 415
Temperature: 1.250000
Total energy: -632.588507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.588507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.890549 (E_RNA)
where:
Base-Base interactions energy: -441.572
where: short stacking energy: -185.579
Base-Backbone interact. energy: -0.172
local terms energy: -191.146216
where:
bonds (distance) C4'-P energy: -28.484
bonds (distance) P-C4' energy: -36.213
flat angles C4'-P-C4' energy: -43.398
flat angles P-C4'-P energy: -26.800
tors. eta vs tors. theta energy: -56.251
Dist. restrs. and SS energy: 0.302 (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: 8
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -613.550083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.550083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.323174 (E_RNA)
where:
Base-Base interactions energy: -443.163
where: short stacking energy: -178.767
Base-Backbone interact. energy: 0.195
local terms energy: -171.354580
where:
bonds (distance) C4'-P energy: -34.359
bonds (distance) P-C4' energy: -31.218
flat angles C4'-P-C4' energy: -38.351
flat angles P-C4'-P energy: -23.625
tors. eta vs tors. theta energy: -43.802
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -596.704912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.704912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.138612 (E_RNA)
where:
Base-Base interactions energy: -429.848
where: short stacking energy: -165.760
Base-Backbone interact. energy: 0.305
local terms energy: -168.595909
where:
bonds (distance) C4'-P energy: -28.160
bonds (distance) P-C4' energy: -34.213
flat angles C4'-P-C4' energy: -33.382
flat angles P-C4'-P energy: -26.879
tors. eta vs tors. theta energy: -45.962
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -748.061160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.061160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.682010 (E_RNA)
where:
Base-Base interactions energy: -540.017
where: short stacking energy: -206.472
Base-Backbone interact. energy: -0.198
local terms energy: -208.466455
where:
bonds (distance) C4'-P energy: -38.402
bonds (distance) P-C4' energy: -44.773
flat angles C4'-P-C4' energy: -39.617
flat angles P-C4'-P energy: -29.818
tors. eta vs tors. theta energy: -55.856
Dist. restrs. and SS energy: 0.621 (S_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: 416
Temperature: 0.950000
Total energy: -704.634363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.634363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.864779 (E_RNA)
where:
Base-Base interactions energy: -505.411
where: short stacking energy: -209.135
Base-Backbone interact. energy: -0.790
local terms energy: -198.663531
where:
bonds (distance) C4'-P energy: -35.843
bonds (distance) P-C4' energy: -36.042
flat angles C4'-P-C4' energy: -39.455
flat angles P-C4'-P energy: -29.180
tors. eta vs tors. theta energy: -58.145
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -681.480652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.480652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.794072 (E_RNA)
where:
Base-Base interactions energy: -477.374
where: short stacking energy: -198.976
Base-Backbone interact. energy: -0.037
local terms energy: -204.382761
where:
bonds (distance) C4'-P energy: -40.694
bonds (distance) P-C4' energy: -36.819
flat angles C4'-P-C4' energy: -42.181
flat angles P-C4'-P energy: -31.170
tors. eta vs tors. theta energy: -53.520
Dist. restrs. and SS energy: 0.313 (S_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: 416
Temperature: 1.050000
Total energy: -658.478599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.478599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.144185 (E_RNA)
where:
Base-Base interactions energy: -456.085
where: short stacking energy: -194.887
Base-Backbone interact. energy: -0.363
local terms energy: -202.695500
where:
bonds (distance) C4'-P energy: -41.202
bonds (distance) P-C4' energy: -32.166
flat angles C4'-P-C4' energy: -42.791
flat angles P-C4'-P energy: -28.378
tors. eta vs tors. theta energy: -58.159
Dist. restrs. and SS energy: 0.666 (S_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: 416
Temperature: 1.100000
Total energy: -674.000246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.000246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.284993 (E_RNA)
where:
Base-Base interactions energy: -491.141
where: short stacking energy: -197.120
Base-Backbone interact. energy: -0.062
local terms energy: -183.081827
where:
bonds (distance) C4'-P energy: -31.178
bonds (distance) P-C4' energy: -30.847
flat angles C4'-P-C4' energy: -39.622
flat angles P-C4'-P energy: -23.548
tors. eta vs tors. theta energy: -57.887
Dist. restrs. and SS energy: 0.285 (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: 4
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -658.497498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.497498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.711440 (E_RNA)
where:
Base-Base interactions energy: -472.806
where: short stacking energy: -197.683
Base-Backbone interact. energy: -0.066
local terms energy: -185.839028
where:
bonds (distance) C4'-P energy: -35.758
bonds (distance) P-C4' energy: -34.352
flat angles C4'-P-C4' energy: -36.593
flat angles P-C4'-P energy: -29.555
tors. eta vs tors. theta energy: -49.581
Dist. restrs. and SS energy: 0.214 (S_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: 416
Temperature: 1.200000
Total energy: -629.975722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.975722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.669877 (E_RNA)
where:
Base-Base interactions energy: -437.717
where: short stacking energy: -179.540
Base-Backbone interact. energy: -0.620
local terms energy: -192.332768
where:
bonds (distance) C4'-P energy: -34.685
bonds (distance) P-C4' energy: -36.961
flat angles C4'-P-C4' energy: -37.562
flat angles P-C4'-P energy: -30.350
tors. eta vs tors. theta energy: -52.775
Dist. restrs. and SS energy: 0.694 (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: 5
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -641.281354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.281354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.210949 (E_RNA)
where:
Base-Base interactions energy: -451.851
where: short stacking energy: -183.008
Base-Backbone interact. energy: -0.115
local terms energy: -190.245155
where:
bonds (distance) C4'-P energy: -24.509
bonds (distance) P-C4' energy: -43.381
flat angles C4'-P-C4' energy: -41.936
flat angles P-C4'-P energy: -26.284
tors. eta vs tors. theta energy: -54.135
Dist. restrs. and SS energy: 0.930 (S_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: 416
Temperature: 1.300000
Total energy: -608.329750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.329750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.731799 (E_RNA)
where:
Base-Base interactions energy: -439.707
where: short stacking energy: -178.498
Base-Backbone interact. energy: -0.540
local terms energy: -168.484302
where:
bonds (distance) C4'-P energy: -27.894
bonds (distance) P-C4' energy: -31.771
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -28.416
tors. eta vs tors. theta energy: -46.853
Dist. restrs. and SS energy: 0.402 (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: 8
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -605.096922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.096922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.376180 (E_RNA)
where:
Base-Base interactions energy: -421.957
where: short stacking energy: -171.302
Base-Backbone interact. energy: -0.922
local terms energy: -182.497412
where:
bonds (distance) C4'-P energy: -34.943
bonds (distance) P-C4' energy: -34.614
flat angles C4'-P-C4' energy: -34.745
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -55.531
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -752.118021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.118021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.270334 (E_RNA)
where:
Base-Base interactions energy: -541.606
where: short stacking energy: -211.751
Base-Backbone interact. energy: -1.109
local terms energy: -209.555131
where:
bonds (distance) C4'-P energy: -39.026
bonds (distance) P-C4' energy: -36.214
flat angles C4'-P-C4' energy: -41.762
flat angles P-C4'-P energy: -33.930
tors. eta vs tors. theta energy: -58.623
Dist. restrs. and SS energy: 0.152 (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: 1
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -704.908009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.908009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.357658 (E_RNA)
where:
Base-Base interactions energy: -501.110
where: short stacking energy: -210.741
Base-Backbone interact. energy: 0.226
local terms energy: -204.473638
where:
bonds (distance) C4'-P energy: -34.512
bonds (distance) P-C4' energy: -36.074
flat angles C4'-P-C4' energy: -41.418
flat angles P-C4'-P energy: -30.023
tors. eta vs tors. theta energy: -62.448
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -677.856356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.856356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.129099 (E_RNA)
where:
Base-Base interactions energy: -483.577
where: short stacking energy: -193.156
Base-Backbone interact. energy: -0.006
local terms energy: -194.545609
where:
bonds (distance) C4'-P energy: -39.075
bonds (distance) P-C4' energy: -33.630
flat angles C4'-P-C4' energy: -39.362
flat angles P-C4'-P energy: -30.136
tors. eta vs tors. theta energy: -52.343
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -670.143643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.143643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.892728 (E_RNA)
where:
Base-Base interactions energy: -477.076
where: short stacking energy: -199.334
Base-Backbone interact. energy: 0.539
local terms energy: -194.355790
where:
bonds (distance) C4'-P energy: -33.017
bonds (distance) P-C4' energy: -35.287
flat angles C4'-P-C4' energy: -39.041
flat angles P-C4'-P energy: -31.597
tors. eta vs tors. theta energy: -55.415
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -686.619972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.619972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.147548 (E_RNA)
where:
Base-Base interactions energy: -504.473
where: short stacking energy: -208.773
Base-Backbone interact. energy: -0.727
local terms energy: -181.947473
where:
bonds (distance) C4'-P energy: -26.358
bonds (distance) P-C4' energy: -28.379
flat angles C4'-P-C4' energy: -40.478
flat angles P-C4'-P energy: -26.546
tors. eta vs tors. theta energy: -60.186
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -642.090706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.090706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.537614 (E_RNA)
where:
Base-Base interactions energy: -458.100
where: short stacking energy: -185.600
Base-Backbone interact. energy: -0.363
local terms energy: -184.075080
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -39.039
flat angles C4'-P-C4' energy: -38.844
flat angles P-C4'-P energy: -28.196
tors. eta vs tors. theta energy: -49.525
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -636.502434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.502434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.911358 (E_RNA)
where:
Base-Base interactions energy: -456.777
where: short stacking energy: -184.234
Base-Backbone interact. energy: -0.367
local terms energy: -179.767267
where:
bonds (distance) C4'-P energy: -32.782
bonds (distance) P-C4' energy: -37.037
flat angles C4'-P-C4' energy: -37.828
flat angles P-C4'-P energy: -22.577
tors. eta vs tors. theta energy: -49.543
Dist. restrs. and SS energy: 0.409 (S_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: -623.467840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.467840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.372104 (E_RNA)
where:
Base-Base interactions energy: -437.758
where: short stacking energy: -188.649
Base-Backbone interact. energy: -0.033
local terms energy: -186.581326
where:
bonds (distance) C4'-P energy: -35.897
bonds (distance) P-C4' energy: -35.902
flat angles C4'-P-C4' energy: -42.367
flat angles P-C4'-P energy: -25.172
tors. eta vs tors. theta energy: -47.243
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -612.062223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.062223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.663775 (E_RNA)
where:
Base-Base interactions energy: -442.388
where: short stacking energy: -177.539
Base-Backbone interact. energy: -0.890
local terms energy: -169.385805
where:
bonds (distance) C4'-P energy: -26.223
bonds (distance) P-C4' energy: -28.695
flat angles C4'-P-C4' energy: -40.203
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -50.725
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -591.048715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.048715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.907673 (E_RNA)
where:
Base-Base interactions energy: -432.577
where: short stacking energy: -175.474
Base-Backbone interact. energy: -0.280
local terms energy: -159.050004
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -29.156
flat angles C4'-P-C4' energy: -35.535
flat angles P-C4'-P energy: -18.296
tors. eta vs tors. theta energy: -48.332
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -738.905233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.905233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.253026 (E_RNA)
where:
Base-Base interactions energy: -540.281
where: short stacking energy: -209.544
Base-Backbone interact. energy: 2.319
local terms energy: -201.291264
where:
bonds (distance) C4'-P energy: -38.035
bonds (distance) P-C4' energy: -34.519
flat angles C4'-P-C4' energy: -39.331
flat angles P-C4'-P energy: -30.964
tors. eta vs tors. theta energy: -58.443
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -704.430079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.430079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.821792 (E_RNA)
where:
Base-Base interactions energy: -499.016
where: short stacking energy: -214.978
Base-Backbone interact. energy: -0.002
local terms energy: -205.804150
where:
bonds (distance) C4'-P energy: -38.437
bonds (distance) P-C4' energy: -34.874
flat angles C4'-P-C4' energy: -41.686
flat angles P-C4'-P energy: -28.557
tors. eta vs tors. theta energy: -62.251
Dist. restrs. and SS energy: 0.392 (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: 10
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -695.935111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.935111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.547037 (E_RNA)
where:
Base-Base interactions energy: -492.432
where: short stacking energy: -200.351
Base-Backbone interact. energy: -0.560
local terms energy: -203.555630
where:
bonds (distance) C4'-P energy: -34.222
bonds (distance) P-C4' energy: -36.354
flat angles C4'-P-C4' energy: -44.839
flat angles P-C4'-P energy: -27.660
tors. eta vs tors. theta energy: -60.479
Dist. restrs. and SS energy: 0.612 (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: 6
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -682.452817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.452817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.624672 (E_RNA)
where:
Base-Base interactions energy: -487.382
where: short stacking energy: -205.927
Base-Backbone interact. energy: -0.301
local terms energy: -194.941791
where:
bonds (distance) C4'-P energy: -34.328
bonds (distance) P-C4' energy: -34.326
flat angles C4'-P-C4' energy: -39.860
flat angles P-C4'-P energy: -24.350
tors. eta vs tors. theta energy: -62.077
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -682.894734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.894734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.364624 (E_RNA)
where:
Base-Base interactions energy: -493.912
where: short stacking energy: -202.993
Base-Backbone interact. energy: -0.420
local terms energy: -189.033126
where:
bonds (distance) C4'-P energy: -34.865
bonds (distance) P-C4' energy: -36.945
flat angles C4'-P-C4' energy: -37.323
flat angles P-C4'-P energy: -26.614
tors. eta vs tors. theta energy: -53.286
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -657.767689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.767689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.373093 (E_RNA)
where:
Base-Base interactions energy: -472.101
where: short stacking energy: -197.741
Base-Backbone interact. energy: -2.002
local terms energy: -184.270485
where:
bonds (distance) C4'-P energy: -30.829
bonds (distance) P-C4' energy: -31.967
flat angles C4'-P-C4' energy: -42.335
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -55.366
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -632.033612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.033612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.144340 (E_RNA)
where:
Base-Base interactions energy: -452.632
where: short stacking energy: -185.142
Base-Backbone interact. energy: -0.419
local terms energy: -179.093353
where:
bonds (distance) C4'-P energy: -35.651
bonds (distance) P-C4' energy: -28.644
flat angles C4'-P-C4' energy: -36.544
flat angles P-C4'-P energy: -27.230
tors. eta vs tors. theta energy: -51.023
Dist. restrs. and SS energy: 0.111 (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: 2
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -625.984303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.984303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.692609 (E_RNA)
where:
Base-Base interactions energy: -443.592
where: short stacking energy: -182.391
Base-Backbone interact. energy: -0.410
local terms energy: -182.690894
where:
bonds (distance) C4'-P energy: -36.710
bonds (distance) P-C4' energy: -33.619
flat angles C4'-P-C4' energy: -41.434
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -47.311
Dist. restrs. and SS energy: 0.708 (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: 5
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -611.682686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.682686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.681355 (E_RNA)
where:
Base-Base interactions energy: -440.337
where: short stacking energy: -180.199
Base-Backbone interact. energy: 3.354
local terms energy: -175.698223
where:
bonds (distance) C4'-P energy: -31.412
bonds (distance) P-C4' energy: -35.402
flat angles C4'-P-C4' energy: -36.688
flat angles P-C4'-P energy: -24.509
tors. eta vs tors. theta energy: -47.687
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -597.834893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.834893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.838284 (E_RNA)
where:
Base-Base interactions energy: -431.512
where: short stacking energy: -173.783
Base-Backbone interact. energy: -0.851
local terms energy: -166.475437
where:
bonds (distance) C4'-P energy: -27.483
bonds (distance) P-C4' energy: -32.370
flat angles C4'-P-C4' energy: -33.584
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -51.369
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -746.621760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.621760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.891981 (E_RNA)
where:
Base-Base interactions energy: -530.684
where: short stacking energy: -221.090
Base-Backbone interact. energy: -0.061
local terms energy: -216.146164
where:
bonds (distance) C4'-P energy: -38.945
bonds (distance) P-C4' energy: -43.787
flat angles C4'-P-C4' energy: -46.266
flat angles P-C4'-P energy: -29.539
tors. eta vs tors. theta energy: -57.609
Dist. restrs. and SS energy: 0.270 (S_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: 419
Temperature: 0.950000
Total energy: -696.541781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.541781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.691011 (E_RNA)
where:
Base-Base interactions energy: -487.382
where: short stacking energy: -212.473
Base-Backbone interact. energy: -0.131
local terms energy: -209.178322
where:
bonds (distance) C4'-P energy: -36.717
bonds (distance) P-C4' energy: -41.834
flat angles C4'-P-C4' energy: -39.825
flat angles P-C4'-P energy: -31.309
tors. eta vs tors. theta energy: -59.492
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -683.013019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.013019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.052540 (E_RNA)
where:
Base-Base interactions energy: -490.877
where: short stacking energy: -210.962
Base-Backbone interact. energy: -1.112
local terms energy: -191.063170
where:
bonds (distance) C4'-P energy: -25.209
bonds (distance) P-C4' energy: -38.862
flat angles C4'-P-C4' energy: -42.785
flat angles P-C4'-P energy: -30.764
tors. eta vs tors. theta energy: -53.443
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -686.289506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.289506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.649985 (E_RNA)
where:
Base-Base interactions energy: -489.872
where: short stacking energy: -196.902
Base-Backbone interact. energy: -0.624
local terms energy: -196.153226
where:
bonds (distance) C4'-P energy: -39.197
bonds (distance) P-C4' energy: -34.443
flat angles C4'-P-C4' energy: -40.900
flat angles P-C4'-P energy: -28.210
tors. eta vs tors. theta energy: -53.403
Dist. restrs. and SS energy: 0.360 (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: 419
Temperature: 1.100000
Total energy: -664.555069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.555069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.846453 (E_RNA)
where:
Base-Base interactions energy: -484.560
where: short stacking energy: -206.954
Base-Backbone interact. energy: -0.149
local terms energy: -180.137203
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -22.338
flat angles C4'-P-C4' energy: -44.870
flat angles P-C4'-P energy: -31.725
tors. eta vs tors. theta energy: -53.290
Dist. restrs. and SS energy: 0.291 (S_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: 419
Temperature: 1.150000
Total energy: -644.455250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.455250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.976076 (E_RNA)
where:
Base-Base interactions energy: -466.784
where: short stacking energy: -187.060
Base-Backbone interact. energy: -0.216
local terms energy: -177.976616
where:
bonds (distance) C4'-P energy: -32.844
bonds (distance) P-C4' energy: -33.146
flat angles C4'-P-C4' energy: -38.150
flat angles P-C4'-P energy: -28.270
tors. eta vs tors. theta energy: -45.567
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -642.030271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.030271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.394521 (E_RNA)
where:
Base-Base interactions energy: -466.512
where: short stacking energy: -191.978
Base-Backbone interact. energy: -0.331
local terms energy: -175.551889
where:
bonds (distance) C4'-P energy: -25.780
bonds (distance) P-C4' energy: -35.555
flat angles C4'-P-C4' energy: -38.937
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -51.994
Dist. restrs. and SS energy: 0.364 (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: 5
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -625.913448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.913448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.322888 (E_RNA)
where:
Base-Base interactions energy: -459.532
where: short stacking energy: -183.170
Base-Backbone interact. energy: 0.545
local terms energy: -167.336003
where:
bonds (distance) C4'-P energy: -32.767
bonds (distance) P-C4' energy: -30.551
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -19.091
tors. eta vs tors. theta energy: -53.842
Dist. restrs. and SS energy: 0.409 (S_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: 419
Temperature: 1.300000
Total energy: -620.641471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.641471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.253318 (E_RNA)
where:
Base-Base interactions energy: -451.590
where: short stacking energy: -177.079
Base-Backbone interact. energy: -0.874
local terms energy: -168.789170
where:
bonds (distance) C4'-P energy: -33.247
bonds (distance) P-C4' energy: -29.884
flat angles C4'-P-C4' energy: -33.943
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -47.503
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -605.224979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.224979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.508764 (E_RNA)
where:
Base-Base interactions energy: -446.847
where: short stacking energy: -182.006
Base-Backbone interact. energy: 0.368
local terms energy: -159.029783
where:
bonds (distance) C4'-P energy: -28.999
bonds (distance) P-C4' energy: -20.343
flat angles C4'-P-C4' energy: -38.373
flat angles P-C4'-P energy: -24.313
tors. eta vs tors. theta energy: -47.002
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -737.653394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.653394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.948963 (E_RNA)
where:
Base-Base interactions energy: -542.571
where: short stacking energy: -211.545
Base-Backbone interact. energy: 0.124
local terms energy: -195.501901
where:
bonds (distance) C4'-P energy: -35.154
bonds (distance) P-C4' energy: -33.515
flat angles C4'-P-C4' energy: -41.152
flat angles P-C4'-P energy: -32.301
tors. eta vs tors. theta energy: -53.378
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -695.235916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.235916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.527580 (E_RNA)
where:
Base-Base interactions energy: -494.767
where: short stacking energy: -205.375
Base-Backbone interact. energy: -0.119
local terms energy: -200.640987
where:
bonds (distance) C4'-P energy: -33.112
bonds (distance) P-C4' energy: -40.283
flat angles C4'-P-C4' energy: -43.705
flat angles P-C4'-P energy: -21.771
tors. eta vs tors. theta energy: -61.770
Dist. restrs. and SS energy: 0.292 (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: 420
Temperature: 1.000000
Total energy: -685.636004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.636004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.763790 (E_RNA)
where:
Base-Base interactions energy: -488.808
where: short stacking energy: -202.746
Base-Backbone interact. energy: -0.838
local terms energy: -196.116979
where:
bonds (distance) C4'-P energy: -41.468
bonds (distance) P-C4' energy: -25.665
flat angles C4'-P-C4' energy: -40.941
flat angles P-C4'-P energy: -29.601
tors. eta vs tors. theta energy: -58.442
Dist. restrs. and SS energy: 0.128 (S_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: 420
Temperature: 1.050000
Total energy: -683.422537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.422537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.534031 (E_RNA)
where:
Base-Base interactions energy: -486.135
where: short stacking energy: -197.635
Base-Backbone interact. energy: -0.116
local terms energy: -197.283128
where:
bonds (distance) C4'-P energy: -35.987
bonds (distance) P-C4' energy: -36.656
flat angles C4'-P-C4' energy: -43.524
flat angles P-C4'-P energy: -27.461
tors. eta vs tors. theta energy: -53.655
Dist. restrs. and SS energy: 0.111 (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: 6
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -664.148954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.148954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.541886 (E_RNA)
where:
Base-Base interactions energy: -472.386
where: short stacking energy: -209.504
Base-Backbone interact. energy: -0.666
local terms energy: -191.489797
where:
bonds (distance) C4'-P energy: -24.346
bonds (distance) P-C4' energy: -36.263
flat angles C4'-P-C4' energy: -39.796
flat angles P-C4'-P energy: -29.675
tors. eta vs tors. theta energy: -61.410
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -655.002637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.002637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.531436 (E_RNA)
where:
Base-Base interactions energy: -484.296
where: short stacking energy: -190.482
Base-Backbone interact. energy: -0.806
local terms energy: -170.429971
where:
bonds (distance) C4'-P energy: -29.263
bonds (distance) P-C4' energy: -30.917
flat angles C4'-P-C4' energy: -33.305
flat angles P-C4'-P energy: -25.455
tors. eta vs tors. theta energy: -51.490
Dist. restrs. and SS energy: 0.529 (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: 5
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -629.505721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.505721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.070292 (E_RNA)
where:
Base-Base interactions energy: -462.143
where: short stacking energy: -187.979
Base-Backbone interact. energy: -0.246
local terms energy: -167.681278
where:
bonds (distance) C4'-P energy: -34.206
bonds (distance) P-C4' energy: -24.706
flat angles C4'-P-C4' energy: -36.860
flat angles P-C4'-P energy: -22.674
tors. eta vs tors. theta energy: -49.235
Dist. restrs. and SS energy: 0.565 (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: 4
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -612.552880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.552880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.290027 (E_RNA)
where:
Base-Base interactions energy: -431.846
where: short stacking energy: -167.336
Base-Backbone interact. energy: -0.317
local terms energy: -181.126521
where:
bonds (distance) C4'-P energy: -34.743
bonds (distance) P-C4' energy: -39.111
flat angles C4'-P-C4' energy: -37.723
flat angles P-C4'-P energy: -27.629
tors. eta vs tors. theta energy: -41.921
Dist. restrs. and SS energy: 0.737 (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: 8
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -616.332552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.332552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.753712 (E_RNA)
where:
Base-Base interactions energy: -448.437
where: short stacking energy: -184.950
Base-Backbone interact. energy: -0.080
local terms energy: -168.237539
where:
bonds (distance) C4'-P energy: -28.025
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -35.054
flat angles P-C4'-P energy: -23.900
tors. eta vs tors. theta energy: -51.070
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -604.607542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.607542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.407590 (E_RNA)
where:
Base-Base interactions energy: -429.139
where: short stacking energy: -176.449
Base-Backbone interact. energy: -0.505
local terms energy: -175.763691
where:
bonds (distance) C4'-P energy: -20.004
bonds (distance) P-C4' energy: -35.345
flat angles C4'-P-C4' energy: -44.786
flat angles P-C4'-P energy: -26.345
tors. eta vs tors. theta energy: -49.283
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: 1, replica: 3
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -742.576613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.576613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.790075 (E_RNA)
where:
Base-Base interactions energy: -535.899
where: short stacking energy: -212.866
Base-Backbone interact. energy: -1.054
local terms energy: -205.836474
where:
bonds (distance) C4'-P energy: -34.225
bonds (distance) P-C4' energy: -38.781
flat angles C4'-P-C4' energy: -43.879
flat angles P-C4'-P energy: -33.258
tors. eta vs tors. theta energy: -55.693
Dist. restrs. and SS energy: 0.213 (S_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: 421
Temperature: 0.950000
Total energy: -719.062898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.062898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.552330 (E_RNA)
where:
Base-Base interactions energy: -510.181
where: short stacking energy: -211.782
Base-Backbone interact. energy: -0.357
local terms energy: -209.014761
where:
bonds (distance) C4'-P energy: -36.830
bonds (distance) P-C4' energy: -39.689
flat angles C4'-P-C4' energy: -43.431
flat angles P-C4'-P energy: -32.088
tors. eta vs tors. theta energy: -56.977
Dist. restrs. and SS energy: 0.489 (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: 1
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -688.474518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.474518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.992062 (E_RNA)
where:
Base-Base interactions energy: -493.609
where: short stacking energy: -204.201
Base-Backbone interact. energy: -0.362
local terms energy: -195.021455
where:
bonds (distance) C4'-P energy: -36.555
bonds (distance) P-C4' energy: -33.701
flat angles C4'-P-C4' energy: -34.932
flat angles P-C4'-P energy: -34.988
tors. eta vs tors. theta energy: -54.844
Dist. restrs. and SS energy: 0.518 (S_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: 421
Temperature: 1.050000
Total energy: -684.096557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.096557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.350332 (E_RNA)
where:
Base-Base interactions energy: -485.606
where: short stacking energy: -206.130
Base-Backbone interact. energy: -0.982
local terms energy: -197.762256
where:
bonds (distance) C4'-P energy: -36.055
bonds (distance) P-C4' energy: -31.053
flat angles C4'-P-C4' energy: -44.423
flat angles P-C4'-P energy: -27.911
tors. eta vs tors. theta energy: -58.321
Dist. restrs. and SS energy: 0.254 (S_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: 421
Temperature: 1.100000
Total energy: -669.324890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.324890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.601335 (E_RNA)
where:
Base-Base interactions energy: -470.341
where: short stacking energy: -200.155
Base-Backbone interact. energy: -0.225
local terms energy: -199.035350
where:
bonds (distance) C4'-P energy: -33.509
bonds (distance) P-C4' energy: -40.950
flat angles C4'-P-C4' energy: -40.704
flat angles P-C4'-P energy: -27.713
tors. eta vs tors. theta energy: -56.159
Dist. restrs. and SS energy: 0.276 (S_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: 421
Temperature: 1.150000
Total energy: -655.311695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.311695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.573997 (E_RNA)
where:
Base-Base interactions energy: -472.154
where: short stacking energy: -190.985
Base-Backbone interact. energy: -0.181
local terms energy: -183.239492
where:
bonds (distance) C4'-P energy: -27.884
bonds (distance) P-C4' energy: -38.211
flat angles C4'-P-C4' energy: -41.202
flat angles P-C4'-P energy: -24.751
tors. eta vs tors. theta energy: -51.192
Dist. restrs. and SS energy: 0.262 (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: 5
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -645.021970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.021970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.817349 (E_RNA)
where:
Base-Base interactions energy: -461.186
where: short stacking energy: -197.771
Base-Backbone interact. energy: -0.150
local terms energy: -184.481215
where:
bonds (distance) C4'-P energy: -30.840
bonds (distance) P-C4' energy: -31.649
flat angles C4'-P-C4' energy: -40.654
flat angles P-C4'-P energy: -27.832
tors. eta vs tors. theta energy: -53.505
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -630.969884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.969884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.214589 (E_RNA)
where:
Base-Base interactions energy: -444.090
where: short stacking energy: -175.563
Base-Backbone interact. energy: -0.512
local terms energy: -186.612547
where:
bonds (distance) C4'-P energy: -40.067
bonds (distance) P-C4' energy: -33.769
flat angles C4'-P-C4' energy: -37.415
flat angles P-C4'-P energy: -28.673
tors. eta vs tors. theta energy: -46.688
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -614.428484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.428484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.993515 (E_RNA)
where:
Base-Base interactions energy: -448.883
where: short stacking energy: -182.810
Base-Backbone interact. energy: -0.167
local terms energy: -165.943863
where:
bonds (distance) C4'-P energy: -25.811
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -38.452
flat angles P-C4'-P energy: -19.124
tors. eta vs tors. theta energy: -53.047
Dist. restrs. and SS energy: 0.565 (S_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: 421
Temperature: 1.350000
Total energy: -582.033010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.033010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.877878 (E_RNA)
where:
Base-Base interactions energy: -407.817
where: short stacking energy: -158.991
Base-Backbone interact. energy: 0.960
local terms energy: -176.021547
where:
bonds (distance) C4'-P energy: -33.265
bonds (distance) P-C4' energy: -33.704
flat angles C4'-P-C4' energy: -40.983
flat angles P-C4'-P energy: -24.639
tors. eta vs tors. theta energy: -43.431
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -751.617937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.617937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.802606 (E_RNA)
where:
Base-Base interactions energy: -541.969
where: short stacking energy: -220.819
Base-Backbone interact. energy: -0.591
local terms energy: -209.242825
where:
bonds (distance) C4'-P energy: -36.183
bonds (distance) P-C4' energy: -34.405
flat angles C4'-P-C4' energy: -48.577
flat angles P-C4'-P energy: -32.581
tors. eta vs tors. theta energy: -57.497
Dist. restrs. and SS energy: 0.185 (S_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: 422
Temperature: 0.950000
Total energy: -706.444651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.444651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.785838 (E_RNA)
where:
Base-Base interactions energy: -514.263
where: short stacking energy: -206.976
Base-Backbone interact. energy: -0.619
local terms energy: -191.903341
where:
bonds (distance) C4'-P energy: -21.222
bonds (distance) P-C4' energy: -38.800
flat angles C4'-P-C4' energy: -38.216
flat angles P-C4'-P energy: -35.984
tors. eta vs tors. theta energy: -57.681
Dist. restrs. and SS energy: 0.341 (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: 1
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -690.657590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.657590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.759274 (E_RNA)
where:
Base-Base interactions energy: -483.806
where: short stacking energy: -202.673
Base-Backbone interact. energy: -0.825
local terms energy: -206.128378
where:
bonds (distance) C4'-P energy: -34.106
bonds (distance) P-C4' energy: -30.621
flat angles C4'-P-C4' energy: -46.944
flat angles P-C4'-P energy: -34.884
tors. eta vs tors. theta energy: -59.574
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -679.938795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.938795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.464073 (E_RNA)
where:
Base-Base interactions energy: -486.003
where: short stacking energy: -200.398
Base-Backbone interact. energy: -0.103
local terms energy: -194.358048
where:
bonds (distance) C4'-P energy: -29.660
bonds (distance) P-C4' energy: -38.118
flat angles C4'-P-C4' energy: -43.754
flat angles P-C4'-P energy: -26.628
tors. eta vs tors. theta energy: -56.198
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -672.092707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.092707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.405990 (E_RNA)
where:
Base-Base interactions energy: -482.456
where: short stacking energy: -195.372
Base-Backbone interact. energy: -1.188
local terms energy: -188.761204
where:
bonds (distance) C4'-P energy: -32.185
bonds (distance) P-C4' energy: -37.697
flat angles C4'-P-C4' energy: -40.799
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -55.722
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -667.607522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.607522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.167208 (E_RNA)
where:
Base-Base interactions energy: -466.616
where: short stacking energy: -198.196
Base-Backbone interact. energy: -0.110
local terms energy: -201.440650
where:
bonds (distance) C4'-P energy: -41.458
bonds (distance) P-C4' energy: -32.519
flat angles C4'-P-C4' energy: -41.816
flat angles P-C4'-P energy: -28.942
tors. eta vs tors. theta energy: -56.705
Dist. restrs. and SS energy: 0.560 (S_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: 422
Temperature: 1.200000
Total energy: -636.846520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.846520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.571367 (E_RNA)
where:
Base-Base interactions energy: -462.474
where: short stacking energy: -187.693
Base-Backbone interact. energy: -0.067
local terms energy: -175.029623
where:
bonds (distance) C4'-P energy: -35.088
bonds (distance) P-C4' energy: -29.936
flat angles C4'-P-C4' energy: -33.132
flat angles P-C4'-P energy: -29.635
tors. eta vs tors. theta energy: -47.239
Dist. restrs. and SS energy: 0.725 (S_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: 422
Temperature: 1.250000
Total energy: -634.158901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.158901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.686375 (E_RNA)
where:
Base-Base interactions energy: -456.495
where: short stacking energy: -179.954
Base-Backbone interact. energy: -0.011
local terms energy: -178.179533
where:
bonds (distance) C4'-P energy: -33.104
bonds (distance) P-C4' energy: -29.182
flat angles C4'-P-C4' energy: -34.436
flat angles P-C4'-P energy: -32.148
tors. eta vs tors. theta energy: -49.310
Dist. restrs. and SS energy: 0.527 (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: 2
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -618.806257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.806257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.927075 (E_RNA)
where:
Base-Base interactions energy: -440.511
where: short stacking energy: -170.754
Base-Backbone interact. energy: -1.585
local terms energy: -176.831295
where:
bonds (distance) C4'-P energy: -35.095
bonds (distance) P-C4' energy: -31.300
flat angles C4'-P-C4' energy: -40.336
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -49.828
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -602.546603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.546603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.020094 (E_RNA)
where:
Base-Base interactions energy: -435.291
where: short stacking energy: -178.618
Base-Backbone interact. energy: 3.206
local terms energy: -170.934964
where:
bonds (distance) C4'-P energy: -25.251
bonds (distance) P-C4' energy: -30.866
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -29.026
tors. eta vs tors. theta energy: -53.345
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -749.311228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.311228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.616332 (E_RNA)
where:
Base-Base interactions energy: -543.442
where: short stacking energy: -204.869
Base-Backbone interact. energy: -0.887
local terms energy: -205.286610
where:
bonds (distance) C4'-P energy: -42.331
bonds (distance) P-C4' energy: -37.127
flat angles C4'-P-C4' energy: -39.434
flat angles P-C4'-P energy: -29.935
tors. eta vs tors. theta energy: -56.460
Dist. restrs. and SS energy: 0.305 (S_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: 423
Temperature: 0.950000
Total energy: -709.499703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.499703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.723263 (E_RNA)
where:
Base-Base interactions energy: -506.178
where: short stacking energy: -204.863
Base-Backbone interact. energy: -0.475
local terms energy: -203.070987
where:
bonds (distance) C4'-P energy: -33.890
bonds (distance) P-C4' energy: -37.217
flat angles C4'-P-C4' energy: -44.376
flat angles P-C4'-P energy: -32.303
tors. eta vs tors. theta energy: -55.285
Dist. restrs. and SS energy: 0.224 (S_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: 423
Temperature: 1.000000
Total energy: -685.242857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.242857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.463066 (E_RNA)
where:
Base-Base interactions energy: -496.948
where: short stacking energy: -220.207
Base-Backbone interact. energy: -0.973
local terms energy: -187.541576
where:
bonds (distance) C4'-P energy: -35.767
bonds (distance) P-C4' energy: -23.236
flat angles C4'-P-C4' energy: -40.032
flat angles P-C4'-P energy: -28.781
tors. eta vs tors. theta energy: -59.726
Dist. restrs. and SS energy: 0.220 (S_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: 423
Temperature: 1.050000
Total energy: -682.359745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.359745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.625844 (E_RNA)
where:
Base-Base interactions energy: -481.225
where: short stacking energy: -203.466
Base-Backbone interact. energy: -0.224
local terms energy: -201.176193
where:
bonds (distance) C4'-P energy: -33.421
bonds (distance) P-C4' energy: -41.494
flat angles C4'-P-C4' energy: -42.979
flat angles P-C4'-P energy: -22.951
tors. eta vs tors. theta energy: -60.331
Dist. restrs. and SS energy: 0.266 (S_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: 423
Temperature: 1.100000
Total energy: -682.936113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.936113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.400052 (E_RNA)
where:
Base-Base interactions energy: -481.390
where: short stacking energy: -205.305
Base-Backbone interact. energy: -0.826
local terms energy: -201.184035
where:
bonds (distance) C4'-P energy: -32.118
bonds (distance) P-C4' energy: -39.935
flat angles C4'-P-C4' energy: -39.912
flat angles P-C4'-P energy: -29.807
tors. eta vs tors. theta energy: -59.413
Dist. restrs. and SS energy: 0.464 (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: 10
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -668.622964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.622964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.151388 (E_RNA)
where:
Base-Base interactions energy: -469.826
where: short stacking energy: -191.935
Base-Backbone interact. energy: -0.912
local terms energy: -198.413184
where:
bonds (distance) C4'-P energy: -35.473
bonds (distance) P-C4' energy: -38.103
flat angles C4'-P-C4' energy: -40.193
flat angles P-C4'-P energy: -28.138
tors. eta vs tors. theta energy: -56.505
Dist. restrs. and SS energy: 0.528 (S_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: 423
Temperature: 1.200000
Total energy: -652.735438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.735438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.288358 (E_RNA)
where:
Base-Base interactions energy: -471.811
where: short stacking energy: -192.977
Base-Backbone interact. energy: -0.852
local terms energy: -180.624712
where:
bonds (distance) C4'-P energy: -34.885
bonds (distance) P-C4' energy: -24.900
flat angles C4'-P-C4' energy: -35.198
flat angles P-C4'-P energy: -28.754
tors. eta vs tors. theta energy: -56.889
Dist. restrs. and SS energy: 0.553 (S_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: 423
Temperature: 1.250000
Total energy: -638.596288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.596288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.118024 (E_RNA)
where:
Base-Base interactions energy: -448.283
where: short stacking energy: -185.872
Base-Backbone interact. energy: -0.274
local terms energy: -190.561056
where:
bonds (distance) C4'-P energy: -30.058
bonds (distance) P-C4' energy: -36.634
flat angles C4'-P-C4' energy: -39.221
flat angles P-C4'-P energy: -33.036
tors. eta vs tors. theta energy: -51.612
Dist. restrs. and SS energy: 0.522 (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: 2
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -608.321009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.321009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.823416 (E_RNA)
where:
Base-Base interactions energy: -448.713
where: short stacking energy: -189.202
Base-Backbone interact. energy: -0.258
local terms energy: -159.852925
where:
bonds (distance) C4'-P energy: -23.761
bonds (distance) P-C4' energy: -22.990
flat angles C4'-P-C4' energy: -43.423
flat angles P-C4'-P energy: -22.905
tors. eta vs tors. theta energy: -46.774
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -600.732702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.732702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.260070 (E_RNA)
where:
Base-Base interactions energy: -425.724
where: short stacking energy: -164.519
Base-Backbone interact. energy: -0.193
local terms energy: -175.343539
where:
bonds (distance) C4'-P energy: -31.332
bonds (distance) P-C4' energy: -26.812
flat angles C4'-P-C4' energy: -46.881
flat angles P-C4'-P energy: -25.183
tors. eta vs tors. theta energy: -45.135
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -745.308257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.308257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.826190 (E_RNA)
where:
Base-Base interactions energy: -537.430
where: short stacking energy: -215.442
Base-Backbone interact. energy: -1.039
local terms energy: -207.357842
where:
bonds (distance) C4'-P energy: -40.397
bonds (distance) P-C4' energy: -37.669
flat angles C4'-P-C4' energy: -39.303
flat angles P-C4'-P energy: -33.061
tors. eta vs tors. theta energy: -56.929
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -723.151025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.151025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.317061 (E_RNA)
where:
Base-Base interactions energy: -515.157
where: short stacking energy: -206.679
Base-Backbone interact. energy: -0.649
local terms energy: -207.510773
where:
bonds (distance) C4'-P energy: -41.526
bonds (distance) P-C4' energy: -37.999
flat angles C4'-P-C4' energy: -40.852
flat angles P-C4'-P energy: -30.871
tors. eta vs tors. theta energy: -56.263
Dist. restrs. and SS energy: 0.166 (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: 1
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -678.242481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.242481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.211456 (E_RNA)
where:
Base-Base interactions energy: -489.173
where: short stacking energy: -212.031
Base-Backbone interact. energy: -0.123
local terms energy: -189.916023
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -31.824
flat angles C4'-P-C4' energy: -41.601
flat angles P-C4'-P energy: -33.270
tors. eta vs tors. theta energy: -54.018
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -681.477122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.477122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.671144 (E_RNA)
where:
Base-Base interactions energy: -484.088
where: short stacking energy: -194.883
Base-Backbone interact. energy: -0.399
local terms energy: -197.184699
where:
bonds (distance) C4'-P energy: -30.389
bonds (distance) P-C4' energy: -35.517
flat angles C4'-P-C4' energy: -41.923
flat angles P-C4'-P energy: -30.307
tors. eta vs tors. theta energy: -59.048
Dist. restrs. and SS energy: 0.194 (S_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: 424
Temperature: 1.100000
Total energy: -656.126445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.126445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.455438 (E_RNA)
where:
Base-Base interactions energy: -473.366
where: short stacking energy: -192.697
Base-Backbone interact. energy: 1.582
local terms energy: -184.671924
where:
bonds (distance) C4'-P energy: -36.535
bonds (distance) P-C4' energy: -35.104
flat angles C4'-P-C4' energy: -37.599
flat angles P-C4'-P energy: -25.123
tors. eta vs tors. theta energy: -50.310
Dist. restrs. and SS energy: 0.329 (S_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: 424
Temperature: 1.150000
Total energy: -666.987616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.987616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.131965 (E_RNA)
where:
Base-Base interactions energy: -467.411
where: short stacking energy: -197.446
Base-Backbone interact. energy: -0.802
local terms energy: -198.918747
where:
bonds (distance) C4'-P energy: -32.578
bonds (distance) P-C4' energy: -42.275
flat angles C4'-P-C4' energy: -41.736
flat angles P-C4'-P energy: -27.652
tors. eta vs tors. theta energy: -54.677
Dist. restrs. and SS energy: 0.144 (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: 8
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -647.589076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.589076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.922895 (E_RNA)
where:
Base-Base interactions energy: -459.506
where: short stacking energy: -195.178
Base-Backbone interact. energy: 0.290
local terms energy: -188.706104
where:
bonds (distance) C4'-P energy: -32.083
bonds (distance) P-C4' energy: -33.349
flat angles C4'-P-C4' energy: -41.010
flat angles P-C4'-P energy: -29.019
tors. eta vs tors. theta energy: -53.247
Dist. restrs. and SS energy: 0.334 (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: 5
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -624.539377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.539377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.511219 (E_RNA)
where:
Base-Base interactions energy: -436.894
where: short stacking energy: -177.634
Base-Backbone interact. energy: -0.826
local terms energy: -187.791299
where:
bonds (distance) C4'-P energy: -36.315
bonds (distance) P-C4' energy: -32.080
flat angles C4'-P-C4' energy: -36.965
flat angles P-C4'-P energy: -32.113
tors. eta vs tors. theta energy: -50.319
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -602.910473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.910473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.898079 (E_RNA)
where:
Base-Base interactions energy: -427.013
where: short stacking energy: -168.591
Base-Backbone interact. energy: -0.946
local terms energy: -175.938441
where:
bonds (distance) C4'-P energy: -24.286
bonds (distance) P-C4' energy: -38.411
flat angles C4'-P-C4' energy: -35.263
flat angles P-C4'-P energy: -29.960
tors. eta vs tors. theta energy: -48.018
Dist. restrs. and SS energy: 0.988 (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: 2
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -587.914315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.914315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.679764 (E_RNA)
where:
Base-Base interactions energy: -418.415
where: short stacking energy: -164.167
Base-Backbone interact. energy: -1.791
local terms energy: -168.473736
where:
bonds (distance) C4'-P energy: -33.192
bonds (distance) P-C4' energy: -40.651
flat angles C4'-P-C4' energy: -32.622
flat angles P-C4'-P energy: -19.108
tors. eta vs tors. theta energy: -42.901
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -742.625384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.625384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.971547 (E_RNA)
where:
Base-Base interactions energy: -530.104
where: short stacking energy: -209.957
Base-Backbone interact. energy: 0.465
local terms energy: -213.332054
where:
bonds (distance) C4'-P energy: -42.484
bonds (distance) P-C4' energy: -40.026
flat angles C4'-P-C4' energy: -42.707
flat angles P-C4'-P energy: -30.821
tors. eta vs tors. theta energy: -57.294
Dist. restrs. and SS energy: 0.346 (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: 1
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -696.318878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.318878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.607130 (E_RNA)
where:
Base-Base interactions energy: -490.617
where: short stacking energy: -203.502
Base-Backbone interact. energy: -0.193
local terms energy: -205.797181
where:
bonds (distance) C4'-P energy: -39.390
bonds (distance) P-C4' energy: -35.063
flat angles C4'-P-C4' energy: -42.927
flat angles P-C4'-P energy: -31.334
tors. eta vs tors. theta energy: -57.084
Dist. restrs. and SS energy: 0.288 (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: 425
Temperature: 1.000000
Total energy: -711.843753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.843753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.215231 (E_RNA)
where:
Base-Base interactions energy: -502.549
where: short stacking energy: -204.601
Base-Backbone interact. energy: -1.787
local terms energy: -207.879294
where:
bonds (distance) C4'-P energy: -39.443
bonds (distance) P-C4' energy: -37.781
flat angles C4'-P-C4' energy: -44.493
flat angles P-C4'-P energy: -31.226
tors. eta vs tors. theta energy: -54.935
Dist. restrs. and SS energy: 0.371 (S_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: 425
Temperature: 1.050000
Total energy: -685.239563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.239563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.350279 (E_RNA)
where:
Base-Base interactions energy: -487.305
where: short stacking energy: -197.629
Base-Backbone interact. energy: -1.642
local terms energy: -196.403240
where:
bonds (distance) C4'-P energy: -37.726
bonds (distance) P-C4' energy: -38.127
flat angles C4'-P-C4' energy: -41.728
flat angles P-C4'-P energy: -27.899
tors. eta vs tors. theta energy: -50.923
Dist. restrs. and SS energy: 0.111 (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: 6
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -667.648761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.648761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.131977 (E_RNA)
where:
Base-Base interactions energy: -475.808
where: short stacking energy: -202.859
Base-Backbone interact. energy: -0.667
local terms energy: -191.656513
where:
bonds (distance) C4'-P energy: -28.442
bonds (distance) P-C4' energy: -38.504
flat angles C4'-P-C4' energy: -39.042
flat angles P-C4'-P energy: -29.915
tors. eta vs tors. theta energy: -55.755
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -650.495785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.495785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.621225 (E_RNA)
where:
Base-Base interactions energy: -467.795
where: short stacking energy: -182.275
Base-Backbone interact. energy: -0.830
local terms energy: -182.995730
where:
bonds (distance) C4'-P energy: -30.472
bonds (distance) P-C4' energy: -38.230
flat angles C4'-P-C4' energy: -37.956
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -53.450
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -630.008206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.008206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.506620 (E_RNA)
where:
Base-Base interactions energy: -443.540
where: short stacking energy: -182.218
Base-Backbone interact. energy: 0.089
local terms energy: -187.055863
where:
bonds (distance) C4'-P energy: -31.723
bonds (distance) P-C4' energy: -34.081
flat angles C4'-P-C4' energy: -41.871
flat angles P-C4'-P energy: -30.090
tors. eta vs tors. theta energy: -49.291
Dist. restrs. and SS energy: 0.498 (S_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: 425
Temperature: 1.250000
Total energy: -625.590195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.590195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.006945 (E_RNA)
where:
Base-Base interactions energy: -454.828
where: short stacking energy: -185.595
Base-Backbone interact. energy: -0.107
local terms energy: -171.071629
where:
bonds (distance) C4'-P energy: -28.046
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -35.880
flat angles P-C4'-P energy: -25.709
tors. eta vs tors. theta energy: -50.075
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -620.389996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.389996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.616099 (E_RNA)
where:
Base-Base interactions energy: -447.830
where: short stacking energy: -178.226
Base-Backbone interact. energy: -0.135
local terms energy: -172.651944
where:
bonds (distance) C4'-P energy: -28.249
bonds (distance) P-C4' energy: -33.886
flat angles C4'-P-C4' energy: -37.334
flat angles P-C4'-P energy: -21.761
tors. eta vs tors. theta energy: -51.421
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -596.295994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.295994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.117456 (E_RNA)
where:
Base-Base interactions energy: -428.322
where: short stacking energy: -169.165
Base-Backbone interact. energy: -0.554
local terms energy: -168.241023
where:
bonds (distance) C4'-P energy: -32.640
bonds (distance) P-C4' energy: -26.522
flat angles C4'-P-C4' energy: -35.028
flat angles P-C4'-P energy: -25.056
tors. eta vs tors. theta energy: -48.995
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -735.522632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.522632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.769528 (E_RNA)
where:
Base-Base interactions energy: -522.881
where: short stacking energy: -203.690
Base-Backbone interact. energy: 0.249
local terms energy: -213.136991
where:
bonds (distance) C4'-P energy: -39.294
bonds (distance) P-C4' energy: -44.551
flat angles C4'-P-C4' energy: -41.433
flat angles P-C4'-P energy: -31.609
tors. eta vs tors. theta energy: -56.249
Dist. restrs. and SS energy: 0.247 (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: 1
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -677.996588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.996588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.312225 (E_RNA)
where:
Base-Base interactions energy: -475.423
where: short stacking energy: -197.868
Base-Backbone interact. energy: 1.153
local terms energy: -204.042279
where:
bonds (distance) C4'-P energy: -36.848
bonds (distance) P-C4' energy: -36.080
flat angles C4'-P-C4' energy: -43.568
flat angles P-C4'-P energy: -31.004
tors. eta vs tors. theta energy: -56.541
Dist. restrs. and SS energy: 0.316 (S_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: -693.540314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.540314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.994567 (E_RNA)
where:
Base-Base interactions energy: -492.528
where: short stacking energy: -196.540
Base-Backbone interact. energy: -0.948
local terms energy: -200.519263
where:
bonds (distance) C4'-P energy: -37.302
bonds (distance) P-C4' energy: -39.633
flat angles C4'-P-C4' energy: -34.887
flat angles P-C4'-P energy: -33.420
tors. eta vs tors. theta energy: -55.278
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -679.881504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.881504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.173022 (E_RNA)
where:
Base-Base interactions energy: -489.008
where: short stacking energy: -204.413
Base-Backbone interact. energy: 0.577
local terms energy: -191.742492
where:
bonds (distance) C4'-P energy: -34.824
bonds (distance) P-C4' energy: -33.822
flat angles C4'-P-C4' energy: -37.346
flat angles P-C4'-P energy: -28.343
tors. eta vs tors. theta energy: -57.408
Dist. restrs. and SS energy: 0.292 (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: 8
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -657.315635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.315635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.645908 (E_RNA)
where:
Base-Base interactions energy: -473.338
where: short stacking energy: -191.161
Base-Backbone interact. energy: -0.081
local terms energy: -184.227185
where:
bonds (distance) C4'-P energy: -33.526
bonds (distance) P-C4' energy: -24.843
flat angles C4'-P-C4' energy: -43.072
flat angles P-C4'-P energy: -30.610
tors. eta vs tors. theta energy: -52.177
Dist. restrs. and SS energy: 0.330 (S_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: 426
Temperature: 1.150000
Total energy: -651.944631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.944631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.222443 (E_RNA)
where:
Base-Base interactions energy: -464.783
where: short stacking energy: -187.690
Base-Backbone interact. energy: -0.742
local terms energy: -186.697525
where:
bonds (distance) C4'-P energy: -39.506
bonds (distance) P-C4' energy: -34.032
flat angles C4'-P-C4' energy: -35.221
flat angles P-C4'-P energy: -24.954
tors. eta vs tors. theta energy: -52.985
Dist. restrs. and SS energy: 0.278 (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: 4
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -624.191860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.191860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.379559 (E_RNA)
where:
Base-Base interactions energy: -457.084
where: short stacking energy: -186.964
Base-Backbone interact. energy: 1.168
local terms energy: -168.463718
where:
bonds (distance) C4'-P energy: -18.787
bonds (distance) P-C4' energy: -34.485
flat angles C4'-P-C4' energy: -40.153
flat angles P-C4'-P energy: -28.476
tors. eta vs tors. theta energy: -46.562
Dist. restrs. and SS energy: 0.188 (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: 9
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -630.001176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.001176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.303845 (E_RNA)
where:
Base-Base interactions energy: -447.766
where: short stacking energy: -175.198
Base-Backbone interact. energy: -0.048
local terms energy: -182.489892
where:
bonds (distance) C4'-P energy: -31.097
bonds (distance) P-C4' energy: -38.812
flat angles C4'-P-C4' energy: -36.638
flat angles P-C4'-P energy: -29.199
tors. eta vs tors. theta energy: -46.744
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -617.144070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.144070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.902407 (E_RNA)
where:
Base-Base interactions energy: -430.080
where: short stacking energy: -169.055
Base-Backbone interact. energy: 1.013
local terms energy: -188.835588
where:
bonds (distance) C4'-P energy: -38.442
bonds (distance) P-C4' energy: -31.631
flat angles C4'-P-C4' energy: -35.678
flat angles P-C4'-P energy: -30.613
tors. eta vs tors. theta energy: -52.471
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -599.287550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.287550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.762567 (E_RNA)
where:
Base-Base interactions energy: -447.228
where: short stacking energy: -182.193
Base-Backbone interact. energy: -0.394
local terms energy: -152.140569
where:
bonds (distance) C4'-P energy: -18.911
bonds (distance) P-C4' energy: -21.694
flat angles C4'-P-C4' energy: -35.712
flat angles P-C4'-P energy: -22.876
tors. eta vs tors. theta energy: -52.947
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -734.060190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.060190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.514742 (E_RNA)
where:
Base-Base interactions energy: -533.496
where: short stacking energy: -213.176
Base-Backbone interact. energy: 0.947
local terms energy: -201.964944
where:
bonds (distance) C4'-P energy: -39.331
bonds (distance) P-C4' energy: -38.077
flat angles C4'-P-C4' energy: -37.934
flat angles P-C4'-P energy: -32.791
tors. eta vs tors. theta energy: -53.832
Dist. restrs. and SS energy: 0.455 (S_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: 427
Temperature: 0.950000
Total energy: -711.974234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.974234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.295655 (E_RNA)
where:
Base-Base interactions energy: -510.105
where: short stacking energy: -211.259
Base-Backbone interact. energy: -1.886
local terms energy: -200.304706
where:
bonds (distance) C4'-P energy: -33.752
bonds (distance) P-C4' energy: -33.228
flat angles C4'-P-C4' energy: -42.348
flat angles P-C4'-P energy: -33.996
tors. eta vs tors. theta energy: -56.981
Dist. restrs. and SS energy: 0.321 (S_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: 427
Temperature: 1.000000
Total energy: -681.184154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.184154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.593820 (E_RNA)
where:
Base-Base interactions energy: -486.853
where: short stacking energy: -197.640
Base-Backbone interact. energy: -0.175
local terms energy: -194.565859
where:
bonds (distance) C4'-P energy: -34.303
bonds (distance) P-C4' energy: -41.469
flat angles C4'-P-C4' energy: -38.585
flat angles P-C4'-P energy: -28.419
tors. eta vs tors. theta energy: -51.789
Dist. restrs. and SS energy: 0.410 (S_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: 427
Temperature: 1.050000
Total energy: -665.255116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.255116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.314443 (E_RNA)
where:
Base-Base interactions energy: -479.902
where: short stacking energy: -198.709
Base-Backbone interact. energy: -0.370
local terms energy: -186.042156
where:
bonds (distance) C4'-P energy: -27.292
bonds (distance) P-C4' energy: -37.360
flat angles C4'-P-C4' energy: -43.254
flat angles P-C4'-P energy: -29.749
tors. eta vs tors. theta energy: -48.388
Dist. restrs. and SS energy: 1.059 (S_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: 427
Temperature: 1.100000
Total energy: -662.755146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.755146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.123028 (E_RNA)
where:
Base-Base interactions energy: -469.717
where: short stacking energy: -188.829
Base-Backbone interact. energy: -0.767
local terms energy: -192.638236
where:
bonds (distance) C4'-P energy: -32.078
bonds (distance) P-C4' energy: -41.275
flat angles C4'-P-C4' energy: -37.789
flat angles P-C4'-P energy: -28.256
tors. eta vs tors. theta energy: -53.240
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -661.503295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.503295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.000269 (E_RNA)
where:
Base-Base interactions energy: -467.203
where: short stacking energy: -194.958
Base-Backbone interact. energy: -0.905
local terms energy: -193.891676
where:
bonds (distance) C4'-P energy: -30.866
bonds (distance) P-C4' energy: -37.340
flat angles C4'-P-C4' energy: -41.217
flat angles P-C4'-P energy: -31.204
tors. eta vs tors. theta energy: -53.264
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -618.869703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.869703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.404029 (E_RNA)
where:
Base-Base interactions energy: -437.807
where: short stacking energy: -179.021
Base-Backbone interact. energy: -1.434
local terms energy: -180.162385
where:
bonds (distance) C4'-P energy: -32.596
bonds (distance) P-C4' energy: -27.590
flat angles C4'-P-C4' energy: -40.641
flat angles P-C4'-P energy: -33.155
tors. eta vs tors. theta energy: -46.181
Dist. restrs. and SS energy: 0.534 (S_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: 427
Temperature: 1.250000
Total energy: -644.324741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.324741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.573066 (E_RNA)
where:
Base-Base interactions energy: -466.323
where: short stacking energy: -198.999
Base-Backbone interact. energy: -0.271
local terms energy: -177.978862
where:
bonds (distance) C4'-P energy: -33.214
bonds (distance) P-C4' energy: -24.651
flat angles C4'-P-C4' energy: -37.284
flat angles P-C4'-P energy: -23.854
tors. eta vs tors. theta energy: -58.976
Dist. restrs. and SS energy: 0.248 (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: 9
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -613.530842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.530842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.901910 (E_RNA)
where:
Base-Base interactions energy: -436.242
where: short stacking energy: -178.856
Base-Backbone interact. energy: -0.260
local terms energy: -177.400519
where:
bonds (distance) C4'-P energy: -31.196
bonds (distance) P-C4' energy: -30.609
flat angles C4'-P-C4' energy: -41.175
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -51.043
Dist. restrs. and SS energy: 0.371 (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: 2
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -595.706849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.706849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.802504 (E_RNA)
where:
Base-Base interactions energy: -433.907
where: short stacking energy: -167.061
Base-Backbone interact. energy: -0.198
local terms energy: -162.697489
where:
bonds (distance) C4'-P energy: -28.469
bonds (distance) P-C4' energy: -38.499
flat angles C4'-P-C4' energy: -33.642
flat angles P-C4'-P energy: -17.204
tors. eta vs tors. theta energy: -44.884
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: 1, replica: 3
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -747.300860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.300860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.541150 (E_RNA)
where:
Base-Base interactions energy: -546.327
where: short stacking energy: -215.436
Base-Backbone interact. energy: -0.597
local terms energy: -200.617427
where:
bonds (distance) C4'-P energy: -33.372
bonds (distance) P-C4' energy: -34.415
flat angles C4'-P-C4' energy: -42.681
flat angles P-C4'-P energy: -35.623
tors. eta vs tors. theta energy: -54.525
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -690.684830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.684830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.015092 (E_RNA)
where:
Base-Base interactions energy: -494.726
where: short stacking energy: -192.672
Base-Backbone interact. energy: -1.286
local terms energy: -195.003106
where:
bonds (distance) C4'-P energy: -34.780
bonds (distance) P-C4' energy: -35.376
flat angles C4'-P-C4' energy: -41.245
flat angles P-C4'-P energy: -32.969
tors. eta vs tors. theta energy: -50.633
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -692.795495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.795495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.999662 (E_RNA)
where:
Base-Base interactions energy: -497.226
where: short stacking energy: -209.326
Base-Backbone interact. energy: -0.614
local terms energy: -195.159391
where:
bonds (distance) C4'-P energy: -34.922
bonds (distance) P-C4' energy: -34.094
flat angles C4'-P-C4' energy: -38.775
flat angles P-C4'-P energy: -32.325
tors. eta vs tors. theta energy: -55.044
Dist. restrs. and SS energy: 0.204 (S_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: 428
Temperature: 1.050000
Total energy: -672.488835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.488835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.749952 (E_RNA)
where:
Base-Base interactions energy: -479.902
where: short stacking energy: -190.264
Base-Backbone interact. energy: -0.312
local terms energy: -192.536436
where:
bonds (distance) C4'-P energy: -36.356
bonds (distance) P-C4' energy: -35.209
flat angles C4'-P-C4' energy: -40.029
flat angles P-C4'-P energy: -26.382
tors. eta vs tors. theta energy: -54.560
Dist. restrs. and SS energy: 0.261 (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: 6
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -674.792182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.792182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.183680 (E_RNA)
where:
Base-Base interactions energy: -486.433
where: short stacking energy: -193.880
Base-Backbone interact. energy: 0.451
local terms energy: -189.201685
where:
bonds (distance) C4'-P energy: -32.305
bonds (distance) P-C4' energy: -29.807
flat angles C4'-P-C4' energy: -45.599
flat angles P-C4'-P energy: -26.091
tors. eta vs tors. theta energy: -55.400
Dist. restrs. and SS energy: 0.391 (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: 8
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -648.776274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.776274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.791626 (E_RNA)
where:
Base-Base interactions energy: -456.039
where: short stacking energy: -186.792
Base-Backbone interact. energy: -0.977
local terms energy: -192.775360
where:
bonds (distance) C4'-P energy: -41.851
bonds (distance) P-C4' energy: -35.392
flat angles C4'-P-C4' energy: -44.290
flat angles P-C4'-P energy: -26.735
tors. eta vs tors. theta energy: -44.506
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -632.725983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.725983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.166976 (E_RNA)
where:
Base-Base interactions energy: -449.120
where: short stacking energy: -186.511
Base-Backbone interact. energy: -0.434
local terms energy: -183.613022
where:
bonds (distance) C4'-P energy: -35.496
bonds (distance) P-C4' energy: -36.150
flat angles C4'-P-C4' energy: -34.391
flat angles P-C4'-P energy: -27.182
tors. eta vs tors. theta energy: -50.393
Dist. restrs. and SS energy: 0.441 (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: 4
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -619.991903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.991903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.388170 (E_RNA)
where:
Base-Base interactions energy: -436.430
where: short stacking energy: -171.006
Base-Backbone interact. energy: -0.110
local terms energy: -183.848226
where:
bonds (distance) C4'-P energy: -35.772
bonds (distance) P-C4' energy: -33.835
flat angles C4'-P-C4' energy: -39.698
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -51.469
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -612.050984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.050984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.068199 (E_RNA)
where:
Base-Base interactions energy: -448.314
where: short stacking energy: -181.464
Base-Backbone interact. energy: -0.431
local terms energy: -164.323004
where:
bonds (distance) C4'-P energy: -29.507
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -34.592
flat angles P-C4'-P energy: -21.475
tors. eta vs tors. theta energy: -50.843
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: 10, replica: 2
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -588.524506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.524506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.598791 (E_RNA)
where:
Base-Base interactions energy: -421.500
where: short stacking energy: -172.156
Base-Backbone interact. energy: -0.917
local terms energy: -167.181643
where:
bonds (distance) C4'-P energy: -33.951
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -38.250
flat angles P-C4'-P energy: -25.927
tors. eta vs tors. theta energy: -40.220
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -732.773041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.773041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.280658 (E_RNA)
where:
Base-Base interactions energy: -533.751
where: short stacking energy: -209.500
Base-Backbone interact. energy: -1.219
local terms energy: -198.310596
where:
bonds (distance) C4'-P energy: -33.439
bonds (distance) P-C4' energy: -37.076
flat angles C4'-P-C4' energy: -42.293
flat angles P-C4'-P energy: -30.445
tors. eta vs tors. theta energy: -55.057
Dist. restrs. and SS energy: 0.508 (S_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: 429
Temperature: 0.950000
Total energy: -694.687229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.687229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.877338 (E_RNA)
where:
Base-Base interactions energy: -490.501
where: short stacking energy: -202.549
Base-Backbone interact. energy: -0.125
local terms energy: -204.251941
where:
bonds (distance) C4'-P energy: -35.224
bonds (distance) P-C4' energy: -42.906
flat angles C4'-P-C4' energy: -37.579
flat angles P-C4'-P energy: -31.849
tors. eta vs tors. theta energy: -56.693
Dist. restrs. and SS energy: 0.190 (S_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: -685.081902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.081902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.544484 (E_RNA)
where:
Base-Base interactions energy: -492.387
where: short stacking energy: -194.036
Base-Backbone interact. energy: -0.593
local terms energy: -192.564439
where:
bonds (distance) C4'-P energy: -39.756
bonds (distance) P-C4' energy: -36.729
flat angles C4'-P-C4' energy: -42.619
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -48.785
Dist. restrs. and SS energy: 0.463 (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: 6
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -684.288413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.288413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.537639 (E_RNA)
where:
Base-Base interactions energy: -489.249
where: short stacking energy: -202.067
Base-Backbone interact. energy: 0.306
local terms energy: -195.594480
where:
bonds (distance) C4'-P energy: -32.904
bonds (distance) P-C4' energy: -33.356
flat angles C4'-P-C4' energy: -44.165
flat angles P-C4'-P energy: -23.424
tors. eta vs tors. theta energy: -61.745
Dist. restrs. and SS energy: 0.249 (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: 429
Temperature: 1.100000
Total energy: -662.301676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.301676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.696443 (E_RNA)
where:
Base-Base interactions energy: -472.705
where: short stacking energy: -198.955
Base-Backbone interact. energy: -1.403
local terms energy: -188.588254
where:
bonds (distance) C4'-P energy: -23.864
bonds (distance) P-C4' energy: -38.958
flat angles C4'-P-C4' energy: -41.579
flat angles P-C4'-P energy: -27.096
tors. eta vs tors. theta energy: -57.091
Dist. restrs. and SS energy: 0.395 (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: 5
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -665.132133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.132133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.320921 (E_RNA)
where:
Base-Base interactions energy: -479.843
where: short stacking energy: -200.584
Base-Backbone interact. energy: -0.084
local terms energy: -185.393321
where:
bonds (distance) C4'-P energy: -32.355
bonds (distance) P-C4' energy: -28.776
flat angles C4'-P-C4' energy: -42.229
flat angles P-C4'-P energy: -24.750
tors. eta vs tors. theta energy: -57.284
Dist. restrs. and SS energy: 0.189 (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: 8
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -618.710098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.710098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.314989 (E_RNA)
where:
Base-Base interactions energy: -443.937
where: short stacking energy: -179.123
Base-Backbone interact. energy: -0.024
local terms energy: -175.353852
where:
bonds (distance) C4'-P energy: -31.947
bonds (distance) P-C4' energy: -32.628
flat angles C4'-P-C4' energy: -31.708
flat angles P-C4'-P energy: -27.124
tors. eta vs tors. theta energy: -51.946
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -614.915363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.915363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.477003 (E_RNA)
where:
Base-Base interactions energy: -436.807
where: short stacking energy: -167.990
Base-Backbone interact. energy: -0.688
local terms energy: -177.981213
where:
bonds (distance) C4'-P energy: -31.381
bonds (distance) P-C4' energy: -35.619
flat angles C4'-P-C4' energy: -33.646
flat angles P-C4'-P energy: -28.154
tors. eta vs tors. theta energy: -49.180
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -605.958193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.958193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.223399 (E_RNA)
where:
Base-Base interactions energy: -436.201
where: short stacking energy: -176.552
Base-Backbone interact. energy: -1.402
local terms energy: -168.620036
where:
bonds (distance) C4'-P energy: -29.031
bonds (distance) P-C4' energy: -34.367
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -28.908
tors. eta vs tors. theta energy: -44.940
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -596.534275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.534275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.389223 (E_RNA)
where:
Base-Base interactions energy: -431.879
where: short stacking energy: -188.082
Base-Backbone interact. energy: -0.129
local terms energy: -165.381103
where:
bonds (distance) C4'-P energy: -34.293
bonds (distance) P-C4' energy: -30.035
flat angles C4'-P-C4' energy: -33.117
flat angles P-C4'-P energy: -15.487
tors. eta vs tors. theta energy: -52.449
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -736.941340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.941340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.353510 (E_RNA)
where:
Base-Base interactions energy: -526.716
where: short stacking energy: -209.393
Base-Backbone interact. energy: -0.945
local terms energy: -209.691973
where:
bonds (distance) C4'-P energy: -34.384
bonds (distance) P-C4' energy: -38.277
flat angles C4'-P-C4' energy: -46.985
flat angles P-C4'-P energy: -32.415
tors. eta vs tors. theta energy: -57.632
Dist. restrs. and SS energy: 0.412 (S_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: 430
Temperature: 0.950000
Total energy: -693.347612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.347612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.125592 (E_RNA)
where:
Base-Base interactions energy: -488.096
where: short stacking energy: -212.684
Base-Backbone interact. energy: -0.805
local terms energy: -205.224702
where:
bonds (distance) C4'-P energy: -31.201
bonds (distance) P-C4' energy: -43.161
flat angles C4'-P-C4' energy: -43.976
flat angles P-C4'-P energy: -28.173
tors. eta vs tors. theta energy: -58.713
Dist. restrs. and SS energy: 0.778 (S_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: -694.142567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.142567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.590093 (E_RNA)
where:
Base-Base interactions energy: -493.501
where: short stacking energy: -208.252
Base-Backbone interact. energy: -1.587
local terms energy: -199.502073
where:
bonds (distance) C4'-P energy: -38.325
bonds (distance) P-C4' energy: -33.887
flat angles C4'-P-C4' energy: -42.518
flat angles P-C4'-P energy: -29.386
tors. eta vs tors. theta energy: -55.387
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -687.305697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.305697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.554954 (E_RNA)
where:
Base-Base interactions energy: -487.489
where: short stacking energy: -200.989
Base-Backbone interact. energy: -1.689
local terms energy: -198.377281
where:
bonds (distance) C4'-P energy: -38.717
bonds (distance) P-C4' energy: -32.122
flat angles C4'-P-C4' energy: -43.683
flat angles P-C4'-P energy: -26.871
tors. eta vs tors. theta energy: -56.984
Dist. restrs. and SS energy: 0.249 (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: 5
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -669.435900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.435900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.598504 (E_RNA)
where:
Base-Base interactions energy: -467.786
where: short stacking energy: -194.359
Base-Backbone interact. energy: -0.004
local terms energy: -201.808521
where:
bonds (distance) C4'-P energy: -34.776
bonds (distance) P-C4' energy: -36.277
flat angles C4'-P-C4' energy: -39.469
flat angles P-C4'-P energy: -31.838
tors. eta vs tors. theta energy: -59.450
Dist. restrs. and SS energy: 0.163 (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: 10
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -654.150228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.150228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.694216 (E_RNA)
where:
Base-Base interactions energy: -468.658
where: short stacking energy: -204.659
Base-Backbone interact. energy: -0.107
local terms energy: -185.929404
where:
bonds (distance) C4'-P energy: -33.650
bonds (distance) P-C4' energy: -27.076
flat angles C4'-P-C4' energy: -43.439
flat angles P-C4'-P energy: -24.509
tors. eta vs tors. theta energy: -57.255
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -631.925913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.925913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.373146 (E_RNA)
where:
Base-Base interactions energy: -449.872
where: short stacking energy: -176.233
Base-Backbone interact. energy: -0.772
local terms energy: -181.729286
where:
bonds (distance) C4'-P energy: -28.927
bonds (distance) P-C4' energy: -38.486
flat angles C4'-P-C4' energy: -37.731
flat angles P-C4'-P energy: -29.998
tors. eta vs tors. theta energy: -46.588
Dist. restrs. and SS energy: 0.447 (S_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: 430
Temperature: 1.250000
Total energy: -623.225051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.225051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.711523 (E_RNA)
where:
Base-Base interactions energy: -443.991
where: short stacking energy: -173.743
Base-Backbone interact. energy: 0.579
local terms energy: -180.299555
where:
bonds (distance) C4'-P energy: -33.587
bonds (distance) P-C4' energy: -32.866
flat angles C4'-P-C4' energy: -37.638
flat angles P-C4'-P energy: -32.662
tors. eta vs tors. theta energy: -43.545
Dist. restrs. and SS energy: 0.486 (S_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: 430
Temperature: 1.300000
Total energy: -608.354555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.354555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.617343 (E_RNA)
where:
Base-Base interactions energy: -450.639
where: short stacking energy: -187.266
Base-Backbone interact. energy: -1.111
local terms energy: -156.867371
where:
bonds (distance) C4'-P energy: -30.128
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -31.203
flat angles P-C4'-P energy: -23.327
tors. eta vs tors. theta energy: -48.677
Dist. restrs. and SS energy: 0.263 (S_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: 430
Temperature: 1.350000
Total energy: -615.067023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.067023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.698183 (E_RNA)
where:
Base-Base interactions energy: -446.721
where: short stacking energy: -177.100
Base-Backbone interact. energy: -0.540
local terms energy: -168.437092
where:
bonds (distance) C4'-P energy: -34.840
bonds (distance) P-C4' energy: -24.196
flat angles C4'-P-C4' energy: -35.724
flat angles P-C4'-P energy: -25.444
tors. eta vs tors. theta energy: -48.233
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -733.619053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.619053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.950673 (E_RNA)
where:
Base-Base interactions energy: -538.558
where: short stacking energy: -211.595
Base-Backbone interact. energy: -0.492
local terms energy: -194.900885
where:
bonds (distance) C4'-P energy: -33.771
bonds (distance) P-C4' energy: -42.155
flat angles C4'-P-C4' energy: -34.985
flat angles P-C4'-P energy: -28.617
tors. eta vs tors. theta energy: -55.373
Dist. restrs. and SS energy: 0.332 (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: 7
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -708.760167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.760167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.220063 (E_RNA)
where:
Base-Base interactions energy: -511.547
where: short stacking energy: -211.328
Base-Backbone interact. energy: -0.026
local terms energy: -197.647286
where:
bonds (distance) C4'-P energy: -35.920
bonds (distance) P-C4' energy: -34.421
flat angles C4'-P-C4' energy: -39.544
flat angles P-C4'-P energy: -31.927
tors. eta vs tors. theta energy: -55.835
Dist. restrs. and SS energy: 0.460 (S_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: 431
Temperature: 1.000000
Total energy: -688.001524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.001524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.273089 (E_RNA)
where:
Base-Base interactions energy: -485.956
where: short stacking energy: -206.850
Base-Backbone interact. energy: -0.156
local terms energy: -202.160288
where:
bonds (distance) C4'-P energy: -35.784
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -47.362
flat angles P-C4'-P energy: -27.574
tors. eta vs tors. theta energy: -60.078
Dist. restrs. and SS energy: 0.272 (S_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: 431
Temperature: 1.050000
Total energy: -667.488116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.488116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.996810 (E_RNA)
where:
Base-Base interactions energy: -483.722
where: short stacking energy: -203.410
Base-Backbone interact. energy: -1.611
local terms energy: -182.663877
where:
bonds (distance) C4'-P energy: -37.600
bonds (distance) P-C4' energy: -25.927
flat angles C4'-P-C4' energy: -41.085
flat angles P-C4'-P energy: -20.924
tors. eta vs tors. theta energy: -57.127
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: 5, replica: 6
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -666.065555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.065555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.367551 (E_RNA)
where:
Base-Base interactions energy: -471.413
where: short stacking energy: -187.128
Base-Backbone interact. energy: -0.842
local terms energy: -194.113189
where:
bonds (distance) C4'-P energy: -34.387
bonds (distance) P-C4' energy: -38.676
flat angles C4'-P-C4' energy: -44.125
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -53.151
Dist. restrs. and SS energy: 0.302 (S_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: 431
Temperature: 1.150000
Total energy: -653.509842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.509842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.741884 (E_RNA)
where:
Base-Base interactions energy: -463.022
where: short stacking energy: -192.961
Base-Backbone interact. energy: -0.261
local terms energy: -190.459352
where:
bonds (distance) C4'-P energy: -37.765
bonds (distance) P-C4' energy: -31.354
flat angles C4'-P-C4' energy: -40.932
flat angles P-C4'-P energy: -27.500
tors. eta vs tors. theta energy: -52.909
Dist. restrs. and SS energy: 0.232 (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: 10
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -624.195194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.195194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.534044 (E_RNA)
where:
Base-Base interactions energy: -444.618
where: short stacking energy: -177.215
Base-Backbone interact. energy: -1.344
local terms energy: -178.572317
where:
bonds (distance) C4'-P energy: -29.277
bonds (distance) P-C4' energy: -33.582
flat angles C4'-P-C4' energy: -39.838
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -51.892
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -613.532597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.532597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.942548 (E_RNA)
where:
Base-Base interactions energy: -431.411
where: short stacking energy: -175.698
Base-Backbone interact. energy: -0.182
local terms energy: -183.349562
where:
bonds (distance) C4'-P energy: -39.007
bonds (distance) P-C4' energy: -37.720
flat angles C4'-P-C4' energy: -32.041
flat angles P-C4'-P energy: -25.953
tors. eta vs tors. theta energy: -48.628
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -614.292641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.292641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.955117 (E_RNA)
where:
Base-Base interactions energy: -438.219
where: short stacking energy: -181.275
Base-Backbone interact. energy: -0.787
local terms energy: -175.949427
where:
bonds (distance) C4'-P energy: -33.802
bonds (distance) P-C4' energy: -29.072
flat angles C4'-P-C4' energy: -33.442
flat angles P-C4'-P energy: -27.195
tors. eta vs tors. theta energy: -52.439
Dist. restrs. and SS energy: 0.662 (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: 4
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -602.358349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.358349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.742583 (E_RNA)
where:
Base-Base interactions energy: -441.805
where: short stacking energy: -176.182
Base-Backbone interact. energy: 0.042
local terms energy: -160.980059
where:
bonds (distance) C4'-P energy: -23.943
bonds (distance) P-C4' energy: -36.461
flat angles C4'-P-C4' energy: -32.551
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -44.090
Dist. restrs. and SS energy: 0.384 (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: 3
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -745.366927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.366927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.899992 (E_RNA)
where:
Base-Base interactions energy: -544.492
where: short stacking energy: -216.665
Base-Backbone interact. energy: 0.355
local terms energy: -201.763063
where:
bonds (distance) C4'-P energy: -42.451
bonds (distance) P-C4' energy: -30.131
flat angles C4'-P-C4' energy: -38.011
flat angles P-C4'-P energy: -34.721
tors. eta vs tors. theta energy: -56.449
Dist. restrs. and SS energy: 0.533 (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: 7
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -717.491362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.491362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.898020 (E_RNA)
where:
Base-Base interactions energy: -508.045
where: short stacking energy: -219.077
Base-Backbone interact. energy: -0.291
local terms energy: -209.561705
where:
bonds (distance) C4'-P energy: -37.303
bonds (distance) P-C4' energy: -36.538
flat angles C4'-P-C4' energy: -48.071
flat angles P-C4'-P energy: -27.943
tors. eta vs tors. theta energy: -59.707
Dist. restrs. and SS energy: 0.407 (S_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: -688.973540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.973540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.082835 (E_RNA)
where:
Base-Base interactions energy: -494.037
where: short stacking energy: -203.350
Base-Backbone interact. energy: -1.410
local terms energy: -193.636092
where:
bonds (distance) C4'-P energy: -37.644
bonds (distance) P-C4' energy: -32.589
flat angles C4'-P-C4' energy: -43.166
flat angles P-C4'-P energy: -25.572
tors. eta vs tors. theta energy: -54.665
Dist. restrs. and SS energy: 0.109 (S_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: 432
Temperature: 1.050000
Total energy: -675.831216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.831216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.613563 (E_RNA)
where:
Base-Base interactions energy: -470.656
where: short stacking energy: -208.228
Base-Backbone interact. energy: 0.694
local terms energy: -206.652002
where:
bonds (distance) C4'-P energy: -42.953
bonds (distance) P-C4' energy: -36.802
flat angles C4'-P-C4' energy: -35.933
flat angles P-C4'-P energy: -33.238
tors. eta vs tors. theta energy: -57.726
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -663.495482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.495482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.828985 (E_RNA)
where:
Base-Base interactions energy: -460.649
where: short stacking energy: -192.937
Base-Backbone interact. energy: -0.474
local terms energy: -202.705610
where:
bonds (distance) C4'-P energy: -36.862
bonds (distance) P-C4' energy: -38.220
flat angles C4'-P-C4' energy: -47.835
flat angles P-C4'-P energy: -30.395
tors. eta vs tors. theta energy: -49.394
Dist. restrs. and SS energy: 0.334 (S_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: 432
Temperature: 1.150000
Total energy: -667.617517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.617517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.142791 (E_RNA)
where:
Base-Base interactions energy: -470.766
where: short stacking energy: -190.090
Base-Backbone interact. energy: -0.482
local terms energy: -196.894691
where:
bonds (distance) C4'-P energy: -33.968
bonds (distance) P-C4' energy: -39.377
flat angles C4'-P-C4' energy: -34.970
flat angles P-C4'-P energy: -32.205
tors. eta vs tors. theta energy: -56.374
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -631.311114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.311114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.636745 (E_RNA)
where:
Base-Base interactions energy: -449.861
where: short stacking energy: -192.306
Base-Backbone interact. energy: -0.928
local terms energy: -180.848213
where:
bonds (distance) C4'-P energy: -23.540
bonds (distance) P-C4' energy: -32.626
flat angles C4'-P-C4' energy: -42.775
flat angles P-C4'-P energy: -30.868
tors. eta vs tors. theta energy: -51.038
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -621.472129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.472129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.821253 (E_RNA)
where:
Base-Base interactions energy: -446.753
where: short stacking energy: -181.544
Base-Backbone interact. energy: -0.858
local terms energy: -174.209769
where:
bonds (distance) C4'-P energy: -25.185
bonds (distance) P-C4' energy: -35.541
flat angles C4'-P-C4' energy: -43.447
flat angles P-C4'-P energy: -17.525
tors. eta vs tors. theta energy: -52.511
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -617.054322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.054322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.278638 (E_RNA)
where:
Base-Base interactions energy: -437.687
where: short stacking energy: -188.589
Base-Backbone interact. energy: -0.690
local terms energy: -179.901389
where:
bonds (distance) C4'-P energy: -27.864
bonds (distance) P-C4' energy: -32.339
flat angles C4'-P-C4' energy: -39.430
flat angles P-C4'-P energy: -22.974
tors. eta vs tors. theta energy: -57.294
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -603.914517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.914517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.446463 (E_RNA)
where:
Base-Base interactions energy: -427.000
where: short stacking energy: -167.277
Base-Backbone interact. energy: -0.160
local terms energy: -177.286447
where:
bonds (distance) C4'-P energy: -31.141
bonds (distance) P-C4' energy: -35.184
flat angles C4'-P-C4' energy: -41.760
flat angles P-C4'-P energy: -24.817
tors. eta vs tors. theta energy: -44.383
Dist. restrs. and SS energy: 0.532 (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: 3
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -753.098193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.098193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.726512 (E_RNA)
where:
Base-Base interactions energy: -541.979
where: short stacking energy: -217.442
Base-Backbone interact. energy: -0.274
local terms energy: -211.474318
where:
bonds (distance) C4'-P energy: -34.079
bonds (distance) P-C4' energy: -40.397
flat angles C4'-P-C4' energy: -45.686
flat angles P-C4'-P energy: -32.814
tors. eta vs tors. theta energy: -58.498
Dist. restrs. and SS energy: 0.628 (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: 5
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -719.970865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.970865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.131885 (E_RNA)
where:
Base-Base interactions energy: -511.230
where: short stacking energy: -227.890
Base-Backbone interact. energy: -1.773
local terms energy: -207.129635
where:
bonds (distance) C4'-P energy: -34.460
bonds (distance) P-C4' energy: -26.980
flat angles C4'-P-C4' energy: -47.138
flat angles P-C4'-P energy: -33.584
tors. eta vs tors. theta energy: -64.967
Dist. restrs. and SS energy: 0.161 (S_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: -685.711631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.711631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.657979 (E_RNA)
where:
Base-Base interactions energy: -503.025
where: short stacking energy: -206.876
Base-Backbone interact. energy: 0.265
local terms energy: -183.898721
where:
bonds (distance) C4'-P energy: -31.092
bonds (distance) P-C4' energy: -30.440
flat angles C4'-P-C4' energy: -37.738
flat angles P-C4'-P energy: -29.574
tors. eta vs tors. theta energy: -55.056
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -697.335860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.335860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.529311 (E_RNA)
where:
Base-Base interactions energy: -494.108
where: short stacking energy: -202.310
Base-Backbone interact. energy: -1.653
local terms energy: -201.768330
where:
bonds (distance) C4'-P energy: -32.768
bonds (distance) P-C4' energy: -45.221
flat angles C4'-P-C4' energy: -38.937
flat angles P-C4'-P energy: -27.965
tors. eta vs tors. theta energy: -56.877
Dist. restrs. and SS energy: 0.193 (S_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: 433
Temperature: 1.100000
Total energy: -653.412486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.412486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.125194 (E_RNA)
where:
Base-Base interactions energy: -459.971
where: short stacking energy: -190.293
Base-Backbone interact. energy: 1.315
local terms energy: -195.469606
where:
bonds (distance) C4'-P energy: -36.196
bonds (distance) P-C4' energy: -32.160
flat angles C4'-P-C4' energy: -42.062
flat angles P-C4'-P energy: -25.843
tors. eta vs tors. theta energy: -59.208
Dist. restrs. and SS energy: 0.713 (S_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: 433
Temperature: 1.150000
Total energy: -668.986869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.986869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.229012 (E_RNA)
where:
Base-Base interactions energy: -474.426
where: short stacking energy: -200.483
Base-Backbone interact. energy: 0.933
local terms energy: -195.735606
where:
bonds (distance) C4'-P energy: -36.874
bonds (distance) P-C4' energy: -36.322
flat angles C4'-P-C4' energy: -39.085
flat angles P-C4'-P energy: -26.126
tors. eta vs tors. theta energy: -57.329
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -650.666901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.666901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.065518 (E_RNA)
where:
Base-Base interactions energy: -462.474
where: short stacking energy: -204.669
Base-Backbone interact. energy: -0.542
local terms energy: -188.049005
where:
bonds (distance) C4'-P energy: -34.942
bonds (distance) P-C4' energy: -22.524
flat angles C4'-P-C4' energy: -41.358
flat angles P-C4'-P energy: -31.268
tors. eta vs tors. theta energy: -57.957
Dist. restrs. and SS energy: 0.399 (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: 433
Temperature: 1.250000
Total energy: -648.252239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.252239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.422719 (E_RNA)
where:
Base-Base interactions energy: -462.189
where: short stacking energy: -186.192
Base-Backbone interact. energy: -0.642
local terms energy: -185.592078
where:
bonds (distance) C4'-P energy: -27.613
bonds (distance) P-C4' energy: -28.489
flat angles C4'-P-C4' energy: -43.540
flat angles P-C4'-P energy: -32.694
tors. eta vs tors. theta energy: -53.255
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -636.600330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.600330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.164625 (E_RNA)
where:
Base-Base interactions energy: -439.964
where: short stacking energy: -183.600
Base-Backbone interact. energy: -0.498
local terms energy: -196.703260
where:
bonds (distance) C4'-P energy: -31.613
bonds (distance) P-C4' energy: -35.045
flat angles C4'-P-C4' energy: -41.936
flat angles P-C4'-P energy: -32.957
tors. eta vs tors. theta energy: -55.151
Dist. restrs. and SS energy: 0.564 (S_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: 433
Temperature: 1.350000
Total energy: -583.413603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.413603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.345156 (E_RNA)
where:
Base-Base interactions energy: -412.692
where: short stacking energy: -160.217
Base-Backbone interact. energy: -0.380
local terms energy: -171.272620
where:
bonds (distance) C4'-P energy: -34.598
bonds (distance) P-C4' energy: -37.263
flat angles C4'-P-C4' energy: -33.770
flat angles P-C4'-P energy: -19.421
tors. eta vs tors. theta energy: -46.220
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. 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: -715.159679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.159679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.327709 (E_RNA)
where:
Base-Base interactions energy: -510.113
where: short stacking energy: -218.377
Base-Backbone interact. energy: 0.752
local terms energy: -205.966536
where:
bonds (distance) C4'-P energy: -38.324
bonds (distance) P-C4' energy: -38.559
flat angles C4'-P-C4' energy: -42.968
flat angles P-C4'-P energy: -25.882
tors. eta vs tors. theta energy: -60.233
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -743.311016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.311016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.766489 (E_RNA)
where:
Base-Base interactions energy: -532.614
where: short stacking energy: -209.961
Base-Backbone interact. energy: 0.581
local terms energy: -211.734093
where:
bonds (distance) C4'-P energy: -39.758
bonds (distance) P-C4' energy: -36.493
flat angles C4'-P-C4' energy: -41.400
flat angles P-C4'-P energy: -36.560
tors. eta vs tors. theta energy: -57.524
Dist. restrs. and SS energy: 0.455 (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: 7
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -699.085135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.085135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.235213 (E_RNA)
where:
Base-Base interactions energy: -487.609
where: short stacking energy: -198.271
Base-Backbone interact. energy: 0.993
local terms energy: -212.619356
where:
bonds (distance) C4'-P energy: -41.255
bonds (distance) P-C4' energy: -36.891
flat angles C4'-P-C4' energy: -42.628
flat angles P-C4'-P energy: -33.490
tors. eta vs tors. theta energy: -58.355
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -685.923416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.923416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.158899 (E_RNA)
where:
Base-Base interactions energy: -488.635
where: short stacking energy: -205.550
Base-Backbone interact. energy: -1.008
local terms energy: -196.515395
where:
bonds (distance) C4'-P energy: -37.263
bonds (distance) P-C4' energy: -35.774
flat angles C4'-P-C4' energy: -37.719
flat angles P-C4'-P energy: -28.197
tors. eta vs tors. theta energy: -57.562
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -673.889522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.889522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.474079 (E_RNA)
where:
Base-Base interactions energy: -475.682
where: short stacking energy: -196.422
Base-Backbone interact. energy: -1.175
local terms energy: -197.617052
where:
bonds (distance) C4'-P energy: -36.982
bonds (distance) P-C4' energy: -38.369
flat angles C4'-P-C4' energy: -43.060
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -53.464
Dist. restrs. and SS energy: 0.585 (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: 434
Temperature: 1.150000
Total energy: -673.969910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.969910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.395468 (E_RNA)
where:
Base-Base interactions energy: -485.777
where: short stacking energy: -207.118
Base-Backbone interact. energy: -0.057
local terms energy: -188.561031
where:
bonds (distance) C4'-P energy: -34.285
bonds (distance) P-C4' energy: -30.166
flat angles C4'-P-C4' energy: -39.549
flat angles P-C4'-P energy: -26.712
tors. eta vs tors. theta energy: -57.850
Dist. restrs. and SS energy: 0.426 (S_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: 434
Temperature: 1.200000
Total energy: -646.607502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.607502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.256739 (E_RNA)
where:
Base-Base interactions energy: -463.967
where: short stacking energy: -189.557
Base-Backbone interact. energy: -2.120
local terms energy: -181.169560
where:
bonds (distance) C4'-P energy: -29.079
bonds (distance) P-C4' energy: -31.677
flat angles C4'-P-C4' energy: -39.506
flat angles P-C4'-P energy: -25.963
tors. eta vs tors. theta energy: -54.945
Dist. restrs. and SS energy: 0.649 (S_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: 434
Temperature: 1.250000
Total energy: -628.816914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.816914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.089174 (E_RNA)
where:
Base-Base interactions energy: -456.447
where: short stacking energy: -186.610
Base-Backbone interact. energy: -0.070
local terms energy: -172.572407
where:
bonds (distance) C4'-P energy: -31.146
bonds (distance) P-C4' energy: -26.374
flat angles C4'-P-C4' energy: -42.019
flat angles P-C4'-P energy: -23.804
tors. eta vs tors. theta energy: -49.230
Dist. restrs. and SS energy: 0.272 (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: 434
Temperature: 1.300000
Total energy: -623.890631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.890631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.485148 (E_RNA)
where:
Base-Base interactions energy: -445.766
where: short stacking energy: -183.941
Base-Backbone interact. energy: 0.212
local terms energy: -178.930421
where:
bonds (distance) C4'-P energy: -35.499
bonds (distance) P-C4' energy: -33.015
flat angles C4'-P-C4' energy: -34.474
flat angles P-C4'-P energy: -26.150
tors. eta vs tors. theta energy: -49.792
Dist. restrs. and SS energy: 0.595 (S_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: 434
Temperature: 1.350000
Total energy: -610.053640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.053640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.933329 (E_RNA)
where:
Base-Base interactions energy: -432.080
where: short stacking energy: -177.836
Base-Backbone interact. energy: 0.360
local terms energy: -179.213907
where:
bonds (distance) C4'-P energy: -35.213
bonds (distance) P-C4' energy: -26.206
flat angles C4'-P-C4' energy: -39.758
flat angles P-C4'-P energy: -27.522
tors. eta vs tors. theta energy: -50.515
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: 1, replica: 5
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -723.532667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.532667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.913722 (E_RNA)
where:
Base-Base interactions energy: -522.790
where: short stacking energy: -225.165
Base-Backbone interact. energy: -0.838
local terms energy: -200.286121
where:
bonds (distance) C4'-P energy: -32.099
bonds (distance) P-C4' energy: -35.267
flat angles C4'-P-C4' energy: -43.657
flat angles P-C4'-P energy: -25.938
tors. eta vs tors. theta energy: -63.325
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -735.709927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.709927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.002452 (E_RNA)
where:
Base-Base interactions energy: -530.623
where: short stacking energy: -211.504
Base-Backbone interact. energy: -0.805
local terms energy: -204.574476
where:
bonds (distance) C4'-P energy: -29.866
bonds (distance) P-C4' energy: -37.366
flat angles C4'-P-C4' energy: -45.879
flat angles P-C4'-P energy: -35.132
tors. eta vs tors. theta energy: -56.331
Dist. restrs. and SS energy: 0.293 (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: 435
Temperature: 1.000000
Total energy: -689.253204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.253204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.350538 (E_RNA)
where:
Base-Base interactions energy: -499.056
where: short stacking energy: -215.689
Base-Backbone interact. energy: 0.578
local terms energy: -190.872608
where:
bonds (distance) C4'-P energy: -36.806
bonds (distance) P-C4' energy: -35.818
flat angles C4'-P-C4' energy: -34.221
flat angles P-C4'-P energy: -25.570
tors. eta vs tors. theta energy: -58.458
Dist. restrs. and SS energy: 0.097 (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: 9
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -675.405864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.405864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.176360 (E_RNA)
where:
Base-Base interactions energy: -486.337
where: short stacking energy: -208.856
Base-Backbone interact. energy: 0.098
local terms energy: -189.936853
where:
bonds (distance) C4'-P energy: -37.836
bonds (distance) P-C4' energy: -19.970
flat angles C4'-P-C4' energy: -44.775
flat angles P-C4'-P energy: -34.036
tors. eta vs tors. theta energy: -53.320
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -664.728203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.728203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.081481 (E_RNA)
where:
Base-Base interactions energy: -468.645
where: short stacking energy: -194.500
Base-Backbone interact. energy: -2.098
local terms energy: -194.338265
where:
bonds (distance) C4'-P energy: -35.252
bonds (distance) P-C4' energy: -38.027
flat angles C4'-P-C4' energy: -39.793
flat angles P-C4'-P energy: -25.534
tors. eta vs tors. theta energy: -55.732
Dist. restrs. and SS energy: 0.353 (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: 2
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -650.242261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.242261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.441263 (E_RNA)
where:
Base-Base interactions energy: -467.050
where: short stacking energy: -196.290
Base-Backbone interact. energy: -1.131
local terms energy: -182.260279
where:
bonds (distance) C4'-P energy: -32.074
bonds (distance) P-C4' energy: -33.536
flat angles C4'-P-C4' energy: -42.251
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -49.243
Dist. restrs. and SS energy: 0.199 (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: 6
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -678.293824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.293824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.462512 (E_RNA)
where:
Base-Base interactions energy: -491.925
where: short stacking energy: -218.544
Base-Backbone interact. energy: -0.564
local terms energy: -185.974290
where:
bonds (distance) C4'-P energy: -23.948
bonds (distance) P-C4' energy: -27.347
flat angles C4'-P-C4' energy: -41.116
flat angles P-C4'-P energy: -30.979
tors. eta vs tors. theta energy: -62.585
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -637.557161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.557161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.221662 (E_RNA)
where:
Base-Base interactions energy: -468.526
where: short stacking energy: -195.793
Base-Backbone interact. energy: -0.849
local terms energy: -168.846439
where:
bonds (distance) C4'-P energy: -20.876
bonds (distance) P-C4' energy: -33.602
flat angles C4'-P-C4' energy: -35.644
flat angles P-C4'-P energy: -27.713
tors. eta vs tors. theta energy: -51.010
Dist. restrs. and SS energy: 0.665 (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: 8
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -631.627154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.627154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.451846 (E_RNA)
where:
Base-Base interactions energy: -452.353
where: short stacking energy: -182.558
Base-Backbone interact. energy: -0.576
local terms energy: -179.522316
where:
bonds (distance) C4'-P energy: -34.994
bonds (distance) P-C4' energy: -32.114
flat angles C4'-P-C4' energy: -37.822
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -52.336
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: 10, replica: 4
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -611.279663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.279663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.835657 (E_RNA)
where:
Base-Base interactions energy: -446.305
where: short stacking energy: -188.585
Base-Backbone interact. energy: -0.348
local terms energy: -165.183130
where:
bonds (distance) C4'-P energy: -30.160
bonds (distance) P-C4' energy: -28.511
flat angles C4'-P-C4' energy: -35.474
flat angles P-C4'-P energy: -21.522
tors. eta vs tors. theta energy: -49.516
Dist. restrs. and SS energy: 0.556 (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: 3
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -747.926344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.926344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.258551 (E_RNA)
where:
Base-Base interactions energy: -545.044
where: short stacking energy: -216.529
Base-Backbone interact. energy: -1.295
local terms energy: -201.920245
where:
bonds (distance) C4'-P energy: -35.708
bonds (distance) P-C4' energy: -39.992
flat angles C4'-P-C4' energy: -42.736
flat angles P-C4'-P energy: -25.888
tors. eta vs tors. theta energy: -57.596
Dist. restrs. and SS energy: 0.332 (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: 5
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -694.864657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.864657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.105729 (E_RNA)
where:
Base-Base interactions energy: -491.960
where: short stacking energy: -204.782
Base-Backbone interact. energy: -1.071
local terms energy: -202.074920
where:
bonds (distance) C4'-P energy: -38.355
bonds (distance) P-C4' energy: -38.117
flat angles C4'-P-C4' energy: -36.688
flat angles P-C4'-P energy: -29.366
tors. eta vs tors. theta energy: -59.549
Dist. restrs. and SS energy: 0.241 (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: 9
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -689.673112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.673112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.818232 (E_RNA)
where:
Base-Base interactions energy: -489.046
where: short stacking energy: -205.870
Base-Backbone interact. energy: -0.567
local terms energy: -200.204327
where:
bonds (distance) C4'-P energy: -32.967
bonds (distance) P-C4' energy: -38.393
flat angles C4'-P-C4' energy: -41.555
flat angles P-C4'-P energy: -32.320
tors. eta vs tors. theta energy: -54.970
Dist. restrs. and SS energy: 0.145 (S_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: 436
Temperature: 1.050000
Total energy: -704.207320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.207320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.362426 (E_RNA)
where:
Base-Base interactions energy: -503.285
where: short stacking energy: -210.064
Base-Backbone interact. energy: -0.649
local terms energy: -200.428210
where:
bonds (distance) C4'-P energy: -35.535
bonds (distance) P-C4' energy: -39.096
flat angles C4'-P-C4' energy: -39.820
flat angles P-C4'-P energy: -29.303
tors. eta vs tors. theta energy: -56.673
Dist. restrs. and SS energy: 0.155 (S_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: 436
Temperature: 1.100000
Total energy: -669.277852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.277852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.443718 (E_RNA)
where:
Base-Base interactions energy: -475.530
where: short stacking energy: -198.132
Base-Backbone interact. energy: -0.291
local terms energy: -193.623380
where:
bonds (distance) C4'-P energy: -32.639
bonds (distance) P-C4' energy: -39.590
flat angles C4'-P-C4' energy: -41.357
flat angles P-C4'-P energy: -26.078
tors. eta vs tors. theta energy: -53.959
Dist. restrs. and SS energy: 0.166 (S_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: 436
Temperature: 1.150000
Total energy: -664.939107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.939107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.726224 (E_RNA)
where:
Base-Base interactions energy: -469.703
where: short stacking energy: -193.881
Base-Backbone interact. energy: -0.361
local terms energy: -195.662210
where:
bonds (distance) C4'-P energy: -31.648
bonds (distance) P-C4' energy: -36.955
flat angles C4'-P-C4' energy: -40.548
flat angles P-C4'-P energy: -29.906
tors. eta vs tors. theta energy: -56.605
Dist. restrs. and SS energy: 0.787 (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: 10
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -641.402798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.402798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.663408 (E_RNA)
where:
Base-Base interactions energy: -466.462
where: short stacking energy: -181.612
Base-Backbone interact. energy: -0.029
local terms energy: -175.173320
where:
bonds (distance) C4'-P energy: -27.705
bonds (distance) P-C4' energy: -34.421
flat angles C4'-P-C4' energy: -40.426
flat angles P-C4'-P energy: -23.447
tors. eta vs tors. theta energy: -49.175
Dist. restrs. and SS energy: 0.261 (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: 436
Temperature: 1.250000
Total energy: -640.603314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.603314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.821296 (E_RNA)
where:
Base-Base interactions energy: -465.423
where: short stacking energy: -186.537
Base-Backbone interact. energy: -0.046
local terms energy: -175.351606
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -28.365
flat angles C4'-P-C4' energy: -39.672
flat angles P-C4'-P energy: -24.634
tors. eta vs tors. theta energy: -53.500
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -603.988365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.988365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.206538 (E_RNA)
where:
Base-Base interactions energy: -435.021
where: short stacking energy: -182.655
Base-Backbone interact. energy: 0.852
local terms energy: -170.037569
where:
bonds (distance) C4'-P energy: -34.813
bonds (distance) P-C4' energy: -30.072
flat angles C4'-P-C4' energy: -32.845
flat angles P-C4'-P energy: -16.034
tors. eta vs tors. theta energy: -56.274
Dist. restrs. and SS energy: 0.218 (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: 8
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -598.214526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.214526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.031552 (E_RNA)
where:
Base-Base interactions energy: -432.229
where: short stacking energy: -173.915
Base-Backbone interact. energy: -0.186
local terms energy: -166.616893
where:
bonds (distance) C4'-P energy: -28.642
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -38.906
flat angles P-C4'-P energy: -24.337
tors. eta vs tors. theta energy: -47.823
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -754.491673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.491673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.603023 (E_RNA)
where:
Base-Base interactions energy: -542.570
where: short stacking energy: -213.782
Base-Backbone interact. energy: -0.660
local terms energy: -211.372851
where:
bonds (distance) C4'-P energy: -43.372
bonds (distance) P-C4' energy: -38.491
flat angles C4'-P-C4' energy: -41.104
flat angles P-C4'-P energy: -33.527
tors. eta vs tors. theta energy: -54.880
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -690.472948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.472948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.540840 (E_RNA)
where:
Base-Base interactions energy: -485.532
where: short stacking energy: -198.889
Base-Backbone interact. energy: -0.033
local terms energy: -204.976499
where:
bonds (distance) C4'-P energy: -31.756
bonds (distance) P-C4' energy: -39.535
flat angles C4'-P-C4' energy: -44.666
flat angles P-C4'-P energy: -29.677
tors. eta vs tors. theta energy: -59.343
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -683.361533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.361533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.863425 (E_RNA)
where:
Base-Base interactions energy: -481.107
where: short stacking energy: -205.799
Base-Backbone interact. energy: -0.756
local terms energy: -202.000054
where:
bonds (distance) C4'-P energy: -31.508
bonds (distance) P-C4' energy: -36.599
flat angles C4'-P-C4' energy: -44.804
flat angles P-C4'-P energy: -30.698
tors. eta vs tors. theta energy: -58.391
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -710.343448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.343448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.666724 (E_RNA)
where:
Base-Base interactions energy: -507.998
where: short stacking energy: -210.644
Base-Backbone interact. energy: -0.709
local terms energy: -201.959920
where:
bonds (distance) C4'-P energy: -34.677
bonds (distance) P-C4' energy: -37.829
flat angles C4'-P-C4' energy: -42.346
flat angles P-C4'-P energy: -29.390
tors. eta vs tors. theta energy: -57.718
Dist. restrs. and SS energy: 0.323 (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: 1
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -683.155467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.155467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.584506 (E_RNA)
where:
Base-Base interactions energy: -470.340
where: short stacking energy: -196.819
Base-Backbone interact. energy: -1.307
local terms energy: -211.936797
where:
bonds (distance) C4'-P energy: -38.427
bonds (distance) P-C4' energy: -43.588
flat angles C4'-P-C4' energy: -45.387
flat angles P-C4'-P energy: -28.187
tors. eta vs tors. theta energy: -56.347
Dist. restrs. and SS energy: 0.429 (S_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: 437
Temperature: 1.150000
Total energy: -646.048887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.048887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.755020 (E_RNA)
where:
Base-Base interactions energy: -451.208
where: short stacking energy: -189.032
Base-Backbone interact. energy: -1.012
local terms energy: -194.534853
where:
bonds (distance) C4'-P energy: -33.188
bonds (distance) P-C4' energy: -38.348
flat angles C4'-P-C4' energy: -43.125
flat angles P-C4'-P energy: -24.800
tors. eta vs tors. theta energy: -55.074
Dist. restrs. and SS energy: 0.706 (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: 2
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -652.359488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.359488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.022018 (E_RNA)
where:
Base-Base interactions energy: -469.981
where: short stacking energy: -194.030
Base-Backbone interact. energy: -0.028
local terms energy: -183.012507
where:
bonds (distance) C4'-P energy: -33.025
bonds (distance) P-C4' energy: -41.846
flat angles C4'-P-C4' energy: -36.899
flat angles P-C4'-P energy: -16.623
tors. eta vs tors. theta energy: -54.619
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -630.203736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.203736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.441878 (E_RNA)
where:
Base-Base interactions energy: -447.366
where: short stacking energy: -181.810
Base-Backbone interact. energy: -0.902
local terms energy: -182.174237
where:
bonds (distance) C4'-P energy: -35.551
bonds (distance) P-C4' energy: -36.601
flat angles C4'-P-C4' energy: -39.098
flat angles P-C4'-P energy: -17.983
tors. eta vs tors. theta energy: -52.941
Dist. restrs. and SS energy: 0.238 (S_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: 437
Temperature: 1.300000
Total energy: -617.317540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.317540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.756621 (E_RNA)
where:
Base-Base interactions energy: -460.685
where: short stacking energy: -184.936
Base-Backbone interact. energy: -0.567
local terms energy: -156.504584
where:
bonds (distance) C4'-P energy: -25.815
bonds (distance) P-C4' energy: -32.405
flat angles C4'-P-C4' energy: -37.115
flat angles P-C4'-P energy: -12.828
tors. eta vs tors. theta energy: -48.341
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -596.102570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.102570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.735955 (E_RNA)
where:
Base-Base interactions energy: -445.583
where: short stacking energy: -183.624
Base-Backbone interact. energy: 0.114
local terms energy: -151.266701
where:
bonds (distance) C4'-P energy: -28.939
bonds (distance) P-C4' energy: -18.962
flat angles C4'-P-C4' energy: -31.522
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -50.958
Dist. restrs. and SS energy: 0.633 (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: 3
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -754.291717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.291717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.665609 (E_RNA)
where:
Base-Base interactions energy: -538.851
where: short stacking energy: -215.351
Base-Backbone interact. energy: -1.121
local terms energy: -214.693713
where:
bonds (distance) C4'-P energy: -43.798
bonds (distance) P-C4' energy: -38.241
flat angles C4'-P-C4' energy: -46.664
flat angles P-C4'-P energy: -29.279
tors. eta vs tors. theta energy: -56.712
Dist. restrs. and SS energy: 0.374 (S_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: 438
Temperature: 0.950000
Total energy: -709.250707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.250707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.607801 (E_RNA)
where:
Base-Base interactions energy: -494.342
where: short stacking energy: -213.250
Base-Backbone interact. energy: -0.016
local terms energy: -215.249754
where:
bonds (distance) C4'-P energy: -32.618
bonds (distance) P-C4' energy: -41.588
flat angles C4'-P-C4' energy: -43.740
flat angles P-C4'-P energy: -33.570
tors. eta vs tors. theta energy: -63.734
Dist. restrs. and SS energy: 0.357 (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: 7
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -704.228466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.228466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.478944 (E_RNA)
where:
Base-Base interactions energy: -509.552
where: short stacking energy: -208.462
Base-Backbone interact. energy: -0.240
local terms energy: -194.686936
where:
bonds (distance) C4'-P energy: -39.404
bonds (distance) P-C4' energy: -24.299
flat angles C4'-P-C4' energy: -40.357
flat angles P-C4'-P energy: -31.031
tors. eta vs tors. theta energy: -59.596
Dist. restrs. and SS energy: 0.250 (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: 5
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -683.576696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.576696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.019366 (E_RNA)
where:
Base-Base interactions energy: -489.051
where: short stacking energy: -205.774
Base-Backbone interact. energy: 0.275
local terms energy: -195.243389
where:
bonds (distance) C4'-P energy: -31.281
bonds (distance) P-C4' energy: -32.787
flat angles C4'-P-C4' energy: -43.975
flat angles P-C4'-P energy: -28.609
tors. eta vs tors. theta energy: -58.591
Dist. restrs. and SS energy: 0.443 (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: 1
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -665.678106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.678106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.988085 (E_RNA)
where:
Base-Base interactions energy: -476.671
where: short stacking energy: -194.919
Base-Backbone interact. energy: -0.057
local terms energy: -189.260763
where:
bonds (distance) C4'-P energy: -29.665
bonds (distance) P-C4' energy: -30.529
flat angles C4'-P-C4' energy: -43.732
flat angles P-C4'-P energy: -26.289
tors. eta vs tors. theta energy: -59.047
Dist. restrs. and SS energy: 0.310 (S_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: 438
Temperature: 1.150000
Total energy: -659.109335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.109335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.343061 (E_RNA)
where:
Base-Base interactions energy: -467.698
where: short stacking energy: -204.127
Base-Backbone interact. energy: -0.692
local terms energy: -190.952804
where:
bonds (distance) C4'-P energy: -31.032
bonds (distance) P-C4' energy: -33.049
flat angles C4'-P-C4' energy: -36.890
flat angles P-C4'-P energy: -28.567
tors. eta vs tors. theta energy: -61.415
Dist. restrs. and SS energy: 0.234 (S_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: 438
Temperature: 1.200000
Total energy: -627.522634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.522634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.078740 (E_RNA)
where:
Base-Base interactions energy: -439.710
where: short stacking energy: -185.961
Base-Backbone interact. energy: -0.183
local terms energy: -188.185889
where:
bonds (distance) C4'-P energy: -34.309
bonds (distance) P-C4' energy: -36.189
flat angles C4'-P-C4' energy: -38.568
flat angles P-C4'-P energy: -30.349
tors. eta vs tors. theta energy: -48.772
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -637.794174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.794174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.789792 (E_RNA)
where:
Base-Base interactions energy: -467.220
where: short stacking energy: -185.436
Base-Backbone interact. energy: 0.876
local terms energy: -172.446091
where:
bonds (distance) C4'-P energy: -25.847
bonds (distance) P-C4' energy: -33.770
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -23.326
tors. eta vs tors. theta energy: -57.721
Dist. restrs. and SS energy: 0.996 (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: 6
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -618.028677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.028677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.203793 (E_RNA)
where:
Base-Base interactions energy: -434.979
where: short stacking energy: -175.045
Base-Backbone interact. energy: -1.091
local terms energy: -182.133893
where:
bonds (distance) C4'-P energy: -36.663
bonds (distance) P-C4' energy: -33.492
flat angles C4'-P-C4' energy: -37.450
flat angles P-C4'-P energy: -28.675
tors. eta vs tors. theta energy: -45.853
Dist. restrs. and SS energy: 0.175 (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: 8
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -614.088399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.088399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.212035 (E_RNA)
where:
Base-Base interactions energy: -446.260
where: short stacking energy: -187.873
Base-Backbone interact. energy: -0.695
local terms energy: -168.256851
where:
bonds (distance) C4'-P energy: -35.768
bonds (distance) P-C4' energy: -23.809
flat angles C4'-P-C4' energy: -38.687
flat angles P-C4'-P energy: -22.526
tors. eta vs tors. theta energy: -47.466
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -751.119285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.119285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.143311 (E_RNA)
where:
Base-Base interactions energy: -548.489
where: short stacking energy: -216.143
Base-Backbone interact. energy: 0.892
local terms energy: -203.546107
where:
bonds (distance) C4'-P energy: -36.423
bonds (distance) P-C4' energy: -42.416
flat angles C4'-P-C4' energy: -41.305
flat angles P-C4'-P energy: -28.832
tors. eta vs tors. theta energy: -54.570
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -702.528030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.528030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.769237 (E_RNA)
where:
Base-Base interactions energy: -490.272
where: short stacking energy: -200.588
Base-Backbone interact. energy: 0.350
local terms energy: -212.847227
where:
bonds (distance) C4'-P energy: -39.435
bonds (distance) P-C4' energy: -37.136
flat angles C4'-P-C4' energy: -46.788
flat angles P-C4'-P energy: -30.981
tors. eta vs tors. theta energy: -58.507
Dist. restrs. and SS energy: 0.241 (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: 439
Temperature: 1.000000
Total energy: -702.741400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.741400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.993006 (E_RNA)
where:
Base-Base interactions energy: -505.147
where: short stacking energy: -211.360
Base-Backbone interact. energy: -0.103
local terms energy: -197.743319
where:
bonds (distance) C4'-P energy: -35.770
bonds (distance) P-C4' energy: -39.985
flat angles C4'-P-C4' energy: -34.940
flat angles P-C4'-P energy: -31.607
tors. eta vs tors. theta energy: -55.442
Dist. restrs. and SS energy: 0.252 (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: 5
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -660.418704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.418704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.175971 (E_RNA)
where:
Base-Base interactions energy: -478.082
where: short stacking energy: -198.264
Base-Backbone interact. energy: -0.209
local terms energy: -182.884880
where:
bonds (distance) C4'-P energy: -34.806
bonds (distance) P-C4' energy: -34.111
flat angles C4'-P-C4' energy: -36.706
flat angles P-C4'-P energy: -25.807
tors. eta vs tors. theta energy: -51.455
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -672.920613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.920613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.363727 (E_RNA)
where:
Base-Base interactions energy: -475.533
where: short stacking energy: -186.060
Base-Backbone interact. energy: -0.722
local terms energy: -197.108712
where:
bonds (distance) C4'-P energy: -33.758
bonds (distance) P-C4' energy: -39.543
flat angles C4'-P-C4' energy: -36.774
flat angles P-C4'-P energy: -31.311
tors. eta vs tors. theta energy: -55.722
Dist. restrs. and SS energy: 0.443 (S_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: 439
Temperature: 1.150000
Total energy: -644.058003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.058003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.553994 (E_RNA)
where:
Base-Base interactions energy: -459.787
where: short stacking energy: -205.405
Base-Backbone interact. energy: 0.966
local terms energy: -185.733158
where:
bonds (distance) C4'-P energy: -28.351
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -42.108
flat angles P-C4'-P energy: -27.163
tors. eta vs tors. theta energy: -54.523
Dist. restrs. and SS energy: 0.496 (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: 10
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -641.602280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.602280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.718773 (E_RNA)
where:
Base-Base interactions energy: -473.458
where: short stacking energy: -190.887
Base-Backbone interact. energy: -0.014
local terms energy: -168.246849
where:
bonds (distance) C4'-P energy: -29.593
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -29.971
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -56.521
Dist. restrs. and SS energy: 0.116 (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: 439
Temperature: 1.250000
Total energy: -637.648055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.648055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.053155 (E_RNA)
where:
Base-Base interactions energy: -467.664
where: short stacking energy: -190.180
Base-Backbone interact. energy: -0.184
local terms energy: -170.205462
where:
bonds (distance) C4'-P energy: -20.966
bonds (distance) P-C4' energy: -28.865
flat angles C4'-P-C4' energy: -39.032
flat angles P-C4'-P energy: -29.538
tors. eta vs tors. theta energy: -51.804
Dist. restrs. and SS energy: 0.405 (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: 2
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -620.479968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.479968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.856520 (E_RNA)
where:
Base-Base interactions energy: -445.725
where: short stacking energy: -180.003
Base-Backbone interact. energy: -1.521
local terms energy: -173.610894
where:
bonds (distance) C4'-P energy: -28.504
bonds (distance) P-C4' energy: -37.364
flat angles C4'-P-C4' energy: -36.586
flat angles P-C4'-P energy: -22.864
tors. eta vs tors. theta energy: -48.293
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -590.664829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.664829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.799493 (E_RNA)
where:
Base-Base interactions energy: -441.199
where: short stacking energy: -173.137
Base-Backbone interact. energy: -0.928
local terms energy: -149.672647
where:
bonds (distance) C4'-P energy: -24.747
bonds (distance) P-C4' energy: -31.556
flat angles C4'-P-C4' energy: -33.017
flat angles P-C4'-P energy: -13.969
tors. eta vs tors. theta energy: -46.383
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: 1, replica: 3
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -754.048235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.048235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.181801 (E_RNA)
where:
Base-Base interactions energy: -552.561
where: short stacking energy: -215.635
Base-Backbone interact. energy: -1.331
local terms energy: -200.289821
where:
bonds (distance) C4'-P energy: -35.606
bonds (distance) P-C4' energy: -38.470
flat angles C4'-P-C4' energy: -39.432
flat angles P-C4'-P energy: -32.048
tors. eta vs tors. theta energy: -54.735
Dist. restrs. and SS energy: 0.134 (S_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: 440
Temperature: 0.950000
Total energy: -711.999134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.999134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.253803 (E_RNA)
where:
Base-Base interactions energy: -492.951
where: short stacking energy: -205.593
Base-Backbone interact. energy: -0.467
local terms energy: -218.835154
where:
bonds (distance) C4'-P energy: -40.597
bonds (distance) P-C4' energy: -40.024
flat angles C4'-P-C4' energy: -43.584
flat angles P-C4'-P energy: -31.059
tors. eta vs tors. theta energy: -63.571
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -685.010509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.010509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.207752 (E_RNA)
where:
Base-Base interactions energy: -476.470
where: short stacking energy: -200.006
Base-Backbone interact. energy: -0.325
local terms energy: -208.413142
where:
bonds (distance) C4'-P energy: -39.265
bonds (distance) P-C4' energy: -38.995
flat angles C4'-P-C4' energy: -42.958
flat angles P-C4'-P energy: -30.377
tors. eta vs tors. theta energy: -56.818
Dist. restrs. and SS energy: 0.197 (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: 7
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -687.506681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.506681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.837875 (E_RNA)
where:
Base-Base interactions energy: -493.170
where: short stacking energy: -200.828
Base-Backbone interact. energy: -0.849
local terms energy: -193.818339
where:
bonds (distance) C4'-P energy: -34.407
bonds (distance) P-C4' energy: -41.851
flat angles C4'-P-C4' energy: -41.265
flat angles P-C4'-P energy: -24.211
tors. eta vs tors. theta energy: -52.084
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -680.680738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.680738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.986105 (E_RNA)
where:
Base-Base interactions energy: -485.687
where: short stacking energy: -199.148
Base-Backbone interact. energy: -0.250
local terms energy: -195.049605
where:
bonds (distance) C4'-P energy: -37.415
bonds (distance) P-C4' energy: -31.396
flat angles C4'-P-C4' energy: -46.446
flat angles P-C4'-P energy: -28.245
tors. eta vs tors. theta energy: -51.547
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -652.506885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.506885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.806335 (E_RNA)
where:
Base-Base interactions energy: -471.751
where: short stacking energy: -195.584
Base-Backbone interact. energy: -0.320
local terms energy: -180.734741
where:
bonds (distance) C4'-P energy: -32.384
bonds (distance) P-C4' energy: -30.985
flat angles C4'-P-C4' energy: -39.339
flat angles P-C4'-P energy: -26.367
tors. eta vs tors. theta energy: -51.659
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -640.867111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.867111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.279989 (E_RNA)
where:
Base-Base interactions energy: -443.523
where: short stacking energy: -183.315
Base-Backbone interact. energy: -0.273
local terms energy: -197.484550
where:
bonds (distance) C4'-P energy: -39.207
bonds (distance) P-C4' energy: -37.597
flat angles C4'-P-C4' energy: -38.213
flat angles P-C4'-P energy: -33.387
tors. eta vs tors. theta energy: -49.080
Dist. restrs. and SS energy: 0.413 (S_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: -624.139217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.139217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.465837 (E_RNA)
where:
Base-Base interactions energy: -441.142
where: short stacking energy: -180.464
Base-Backbone interact. energy: -0.729
local terms energy: -182.594668
where:
bonds (distance) C4'-P energy: -34.008
bonds (distance) P-C4' energy: -36.292
flat angles C4'-P-C4' energy: -34.801
flat angles P-C4'-P energy: -29.183
tors. eta vs tors. theta energy: -48.311
Dist. restrs. and SS energy: 0.327 (S_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: 440
Temperature: 1.300000
Total energy: -617.200028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.200028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.842948 (E_RNA)
where:
Base-Base interactions energy: -444.941
where: short stacking energy: -173.589
Base-Backbone interact. energy: -0.962
local terms energy: -171.939203
where:
bonds (distance) C4'-P energy: -35.028
bonds (distance) P-C4' energy: -30.905
flat angles C4'-P-C4' energy: -35.250
flat angles P-C4'-P energy: -24.849
tors. eta vs tors. theta energy: -45.908
Dist. restrs. and SS energy: 0.643 (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: 8
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -607.120348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.120348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.578319 (E_RNA)
where:
Base-Base interactions energy: -450.592
where: short stacking energy: -179.655
Base-Backbone interact. energy: -0.167
local terms energy: -156.819300
where:
bonds (distance) C4'-P energy: -21.307
bonds (distance) P-C4' energy: -28.613
flat angles C4'-P-C4' energy: -33.613
flat angles P-C4'-P energy: -20.088
tors. eta vs tors. theta energy: -53.199
Dist. restrs. and SS energy: 0.458 (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: 3
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -748.263970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.263970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.593441 (E_RNA)
where:
Base-Base interactions energy: -535.176
where: short stacking energy: -217.074
Base-Backbone interact. energy: -0.929
local terms energy: -212.488878
where:
bonds (distance) C4'-P energy: -40.518
bonds (distance) P-C4' energy: -40.445
flat angles C4'-P-C4' energy: -42.647
flat angles P-C4'-P energy: -30.451
tors. eta vs tors. theta energy: -58.428
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -712.477111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.477111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.931155 (E_RNA)
where:
Base-Base interactions energy: -505.595
where: short stacking energy: -223.308
Base-Backbone interact. energy: -1.112
local terms energy: -206.224684
where:
bonds (distance) C4'-P energy: -35.768
bonds (distance) P-C4' energy: -33.111
flat angles C4'-P-C4' energy: -43.397
flat angles P-C4'-P energy: -30.847
tors. eta vs tors. theta energy: -63.103
Dist. restrs. and SS energy: 0.454 (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: 9
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -692.338993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.338993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.544496 (E_RNA)
where:
Base-Base interactions energy: -500.263
where: short stacking energy: -206.136
Base-Backbone interact. energy: 2.892
local terms energy: -195.174034
where:
bonds (distance) C4'-P energy: -34.846
bonds (distance) P-C4' energy: -36.352
flat angles C4'-P-C4' energy: -37.787
flat angles P-C4'-P energy: -28.844
tors. eta vs tors. theta energy: -57.345
Dist. restrs. and SS energy: 0.206 (S_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: 441
Temperature: 1.050000
Total energy: -684.561036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.561036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.984780 (E_RNA)
where:
Base-Base interactions energy: -492.728
where: short stacking energy: -200.923
Base-Backbone interact. energy: -0.121
local terms energy: -192.135651
where:
bonds (distance) C4'-P energy: -26.439
bonds (distance) P-C4' energy: -36.795
flat angles C4'-P-C4' energy: -40.365
flat angles P-C4'-P energy: -28.797
tors. eta vs tors. theta energy: -59.740
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -684.484395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.484395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.035177 (E_RNA)
where:
Base-Base interactions energy: -485.886
where: short stacking energy: -200.400
Base-Backbone interact. energy: -1.795
local terms energy: -197.353770
where:
bonds (distance) C4'-P energy: -33.405
bonds (distance) P-C4' energy: -26.749
flat angles C4'-P-C4' energy: -47.269
flat angles P-C4'-P energy: -31.781
tors. eta vs tors. theta energy: -58.149
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -653.352241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.352241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.974687 (E_RNA)
where:
Base-Base interactions energy: -456.925
where: short stacking energy: -190.913
Base-Backbone interact. energy: -0.673
local terms energy: -196.377355
where:
bonds (distance) C4'-P energy: -35.787
bonds (distance) P-C4' energy: -32.738
flat angles C4'-P-C4' energy: -45.050
flat angles P-C4'-P energy: -29.507
tors. eta vs tors. theta energy: -53.296
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -653.640229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.640229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.413260 (E_RNA)
where:
Base-Base interactions energy: -482.603
where: short stacking energy: -198.045
Base-Backbone interact. energy: -0.181
local terms energy: -171.629722
where:
bonds (distance) C4'-P energy: -23.863
bonds (distance) P-C4' energy: -28.771
flat angles C4'-P-C4' energy: -41.096
flat angles P-C4'-P energy: -26.097
tors. eta vs tors. theta energy: -51.802
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -626.851246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.851246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.201367 (E_RNA)
where:
Base-Base interactions energy: -454.932
where: short stacking energy: -179.941
Base-Backbone interact. energy: 0.105
local terms energy: -172.373605
where:
bonds (distance) C4'-P energy: -25.878
bonds (distance) P-C4' energy: -26.497
flat angles C4'-P-C4' energy: -38.191
flat angles P-C4'-P energy: -35.358
tors. eta vs tors. theta energy: -46.449
Dist. restrs. and SS energy: 0.350 (S_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: 441
Temperature: 1.300000
Total energy: -612.747337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.747337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.034974 (E_RNA)
where:
Base-Base interactions energy: -445.272
where: short stacking energy: -176.340
Base-Backbone interact. energy: -0.248
local terms energy: -167.514381
where:
bonds (distance) C4'-P energy: -35.633
bonds (distance) P-C4' energy: -34.328
flat angles C4'-P-C4' energy: -34.934
flat angles P-C4'-P energy: -16.302
tors. eta vs tors. theta energy: -46.317
Dist. restrs. and SS energy: 0.288 (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: 8
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -614.858688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.858688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.909300 (E_RNA)
where:
Base-Base interactions energy: -437.404
where: short stacking energy: -179.495
Base-Backbone interact. energy: -0.135
local terms energy: -178.370309
where:
bonds (distance) C4'-P energy: -26.160
bonds (distance) P-C4' energy: -37.663
flat angles C4'-P-C4' energy: -34.907
flat angles P-C4'-P energy: -26.584
tors. eta vs tors. theta energy: -53.056
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -751.939078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.939078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.022925 (E_RNA)
where:
Base-Base interactions energy: -546.459
where: short stacking energy: -217.666
Base-Backbone interact. energy: -1.433
local terms energy: -204.131205
where:
bonds (distance) C4'-P energy: -34.645
bonds (distance) P-C4' energy: -33.770
flat angles C4'-P-C4' energy: -41.327
flat angles P-C4'-P energy: -35.645
tors. eta vs tors. theta energy: -58.744
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -712.926721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.926721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.530086 (E_RNA)
where:
Base-Base interactions energy: -505.486
where: short stacking energy: -217.600
Base-Backbone interact. energy: -0.711
local terms energy: -207.333081
where:
bonds (distance) C4'-P energy: -34.223
bonds (distance) P-C4' energy: -41.588
flat angles C4'-P-C4' energy: -46.138
flat angles P-C4'-P energy: -28.335
tors. eta vs tors. theta energy: -57.049
Dist. restrs. and SS energy: 0.603 (S_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: 442
Temperature: 1.000000
Total energy: -689.022785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.022785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.508940 (E_RNA)
where:
Base-Base interactions energy: -486.968
where: short stacking energy: -201.308
Base-Backbone interact. energy: -1.390
local terms energy: -201.151172
where:
bonds (distance) C4'-P energy: -30.066
bonds (distance) P-C4' energy: -39.138
flat angles C4'-P-C4' energy: -46.776
flat angles P-C4'-P energy: -26.528
tors. eta vs tors. theta energy: -58.643
Dist. restrs. and SS energy: 0.486 (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: 442
Temperature: 1.050000
Total energy: -695.089966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.089966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.548903 (E_RNA)
where:
Base-Base interactions energy: -488.231
where: short stacking energy: -206.790
Base-Backbone interact. energy: -0.997
local terms energy: -206.321027
where:
bonds (distance) C4'-P energy: -38.859
bonds (distance) P-C4' energy: -35.576
flat angles C4'-P-C4' energy: -41.971
flat angles P-C4'-P energy: -31.521
tors. eta vs tors. theta energy: -58.394
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -655.079128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.079128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.306152 (E_RNA)
where:
Base-Base interactions energy: -473.812
where: short stacking energy: -200.293
Base-Backbone interact. energy: -0.113
local terms energy: -181.381066
where:
bonds (distance) C4'-P energy: -37.292
bonds (distance) P-C4' energy: -29.645
flat angles C4'-P-C4' energy: -39.249
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -52.724
Dist. restrs. and SS energy: 0.227 (S_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: 442
Temperature: 1.150000
Total energy: -658.708117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.708117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.323444 (E_RNA)
where:
Base-Base interactions energy: -468.544
where: short stacking energy: -191.303
Base-Backbone interact. energy: -1.555
local terms energy: -189.224375
where:
bonds (distance) C4'-P energy: -40.010
bonds (distance) P-C4' energy: -37.200
flat angles C4'-P-C4' energy: -37.548
flat angles P-C4'-P energy: -29.766
tors. eta vs tors. theta energy: -44.700
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -632.913775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.913775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.372307 (E_RNA)
where:
Base-Base interactions energy: -462.133
where: short stacking energy: -197.032
Base-Backbone interact. energy: -0.315
local terms energy: -170.924699
where:
bonds (distance) C4'-P energy: -33.301
bonds (distance) P-C4' energy: -22.679
flat angles C4'-P-C4' energy: -37.900
flat angles P-C4'-P energy: -30.779
tors. eta vs tors. theta energy: -46.267
Dist. restrs. and SS energy: 0.459 (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: 2
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -638.427379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.427379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.852004 (E_RNA)
where:
Base-Base interactions energy: -463.598
where: short stacking energy: -197.230
Base-Backbone interact. energy: -0.279
local terms energy: -174.975570
where:
bonds (distance) C4'-P energy: -32.070
bonds (distance) P-C4' energy: -29.602
flat angles C4'-P-C4' energy: -37.867
flat angles P-C4'-P energy: -20.747
tors. eta vs tors. theta energy: -54.690
Dist. restrs. and SS energy: 0.425 (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: 6
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -608.298011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.298011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.704784 (E_RNA)
where:
Base-Base interactions energy: -444.024
where: short stacking energy: -181.108
Base-Backbone interact. energy: -0.636
local terms energy: -164.045231
where:
bonds (distance) C4'-P energy: -33.254
bonds (distance) P-C4' energy: -25.229
flat angles C4'-P-C4' energy: -28.466
flat angles P-C4'-P energy: -25.509
tors. eta vs tors. theta energy: -51.588
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -610.130117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.130117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.874217 (E_RNA)
where:
Base-Base interactions energy: -430.540
where: short stacking energy: -172.536
Base-Backbone interact. energy: -0.156
local terms energy: -180.177602
where:
bonds (distance) C4'-P energy: -29.839
bonds (distance) P-C4' energy: -37.264
flat angles C4'-P-C4' energy: -41.959
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -46.928
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -741.972366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.972366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.320321 (E_RNA)
where:
Base-Base interactions energy: -538.635
where: short stacking energy: -210.575
Base-Backbone interact. energy: -0.498
local terms energy: -203.187449
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -36.241
flat angles C4'-P-C4' energy: -44.568
flat angles P-C4'-P energy: -32.561
tors. eta vs tors. theta energy: -60.699
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -710.154748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.154748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.310017 (E_RNA)
where:
Base-Base interactions energy: -513.473
where: short stacking energy: -209.635
Base-Backbone interact. energy: -1.169
local terms energy: -195.668044
where:
bonds (distance) C4'-P energy: -29.503
bonds (distance) P-C4' energy: -39.349
flat angles C4'-P-C4' energy: -43.568
flat angles P-C4'-P energy: -23.733
tors. eta vs tors. theta energy: -59.515
Dist. restrs. and SS energy: 0.155 (S_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: 443
Temperature: 1.000000
Total energy: -694.742395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.742395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.892132 (E_RNA)
where:
Base-Base interactions energy: -487.242
where: short stacking energy: -207.718
Base-Backbone interact. energy: 1.002
local terms energy: -208.651584
where:
bonds (distance) C4'-P energy: -40.638
bonds (distance) P-C4' energy: -36.505
flat angles C4'-P-C4' energy: -42.008
flat angles P-C4'-P energy: -35.737
tors. eta vs tors. theta energy: -53.764
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -676.264619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.264619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.621000 (E_RNA)
where:
Base-Base interactions energy: -480.736
where: short stacking energy: -197.579
Base-Backbone interact. energy: 1.656
local terms energy: -197.541241
where:
bonds (distance) C4'-P energy: -33.970
bonds (distance) P-C4' energy: -37.982
flat angles C4'-P-C4' energy: -40.941
flat angles P-C4'-P energy: -28.346
tors. eta vs tors. theta energy: -56.302
Dist. restrs. and SS energy: 0.356 (S_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: 443
Temperature: 1.100000
Total energy: -662.572908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.572908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.337128 (E_RNA)
where:
Base-Base interactions energy: -468.756
where: short stacking energy: -198.271
Base-Backbone interact. energy: -0.269
local terms energy: -194.312320
where:
bonds (distance) C4'-P energy: -38.341
bonds (distance) P-C4' energy: -31.756
flat angles C4'-P-C4' energy: -43.243
flat angles P-C4'-P energy: -27.797
tors. eta vs tors. theta energy: -53.174
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -650.308435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.308435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.666090 (E_RNA)
where:
Base-Base interactions energy: -458.348
where: short stacking energy: -188.746
Base-Backbone interact. energy: -0.129
local terms energy: -192.188570
where:
bonds (distance) C4'-P energy: -36.163
bonds (distance) P-C4' energy: -32.764
flat angles C4'-P-C4' energy: -43.208
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -56.152
Dist. restrs. and SS energy: 0.358 (S_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: 443
Temperature: 1.200000
Total energy: -647.533739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.533739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.644088 (E_RNA)
where:
Base-Base interactions energy: -473.995
where: short stacking energy: -182.595
Base-Backbone interact. energy: -0.183
local terms energy: -173.466290
where:
bonds (distance) C4'-P energy: -30.025
bonds (distance) P-C4' energy: -29.270
flat angles C4'-P-C4' energy: -39.665
flat angles P-C4'-P energy: -23.693
tors. eta vs tors. theta energy: -50.815
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -624.418052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.418052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.225624 (E_RNA)
where:
Base-Base interactions energy: -462.447
where: short stacking energy: -183.416
Base-Backbone interact. energy: -0.137
local terms energy: -162.641878
where:
bonds (distance) C4'-P energy: -30.211
bonds (distance) P-C4' energy: -31.693
flat angles C4'-P-C4' energy: -31.655
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -50.153
Dist. restrs. and SS energy: 0.808 (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: 2
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -628.293802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.293802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.598773 (E_RNA)
where:
Base-Base interactions energy: -455.126
where: short stacking energy: -188.306
Base-Backbone interact. energy: -0.573
local terms energy: -172.899743
where:
bonds (distance) C4'-P energy: -30.723
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -36.988
flat angles P-C4'-P energy: -25.945
tors. eta vs tors. theta energy: -50.958
Dist. restrs. and SS energy: 0.305 (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: 8
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -614.260556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.260556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.512976 (E_RNA)
where:
Base-Base interactions energy: -453.383
where: short stacking energy: -179.553
Base-Backbone interact. energy: -0.091
local terms energy: -161.039395
where:
bonds (distance) C4'-P energy: -21.957
bonds (distance) P-C4' energy: -24.217
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -26.366
tors. eta vs tors. theta energy: -57.060
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -756.212679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.212679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.324311 (E_RNA)
where:
Base-Base interactions energy: -552.223
where: short stacking energy: -221.572
Base-Backbone interact. energy: 0.506
local terms energy: -204.607670
where:
bonds (distance) C4'-P energy: -40.100
bonds (distance) P-C4' energy: -34.904
flat angles C4'-P-C4' energy: -44.358
flat angles P-C4'-P energy: -27.921
tors. eta vs tors. theta energy: -57.325
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -696.078984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.078984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.631465 (E_RNA)
where:
Base-Base interactions energy: -498.907
where: short stacking energy: -204.277
Base-Backbone interact. energy: -0.556
local terms energy: -197.168748
where:
bonds (distance) C4'-P energy: -33.756
bonds (distance) P-C4' energy: -30.240
flat angles C4'-P-C4' energy: -41.062
flat angles P-C4'-P energy: -33.555
tors. eta vs tors. theta energy: -58.556
Dist. restrs. and SS energy: 0.552 (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: 1
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -707.179512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.179512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.399792 (E_RNA)
where:
Base-Base interactions energy: -500.072
where: short stacking energy: -211.691
Base-Backbone interact. energy: -0.415
local terms energy: -206.912711
where:
bonds (distance) C4'-P energy: -34.908
bonds (distance) P-C4' energy: -38.571
flat angles C4'-P-C4' energy: -45.995
flat angles P-C4'-P energy: -32.217
tors. eta vs tors. theta energy: -55.222
Dist. restrs. and SS energy: 0.220 (S_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: 444
Temperature: 1.050000
Total energy: -698.284805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.284805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.739654 (E_RNA)
where:
Base-Base interactions energy: -490.203
where: short stacking energy: -217.112
Base-Backbone interact. energy: -0.482
local terms energy: -208.054466
where:
bonds (distance) C4'-P energy: -34.988
bonds (distance) P-C4' energy: -40.152
flat angles C4'-P-C4' energy: -46.384
flat angles P-C4'-P energy: -28.142
tors. eta vs tors. theta energy: -58.389
Dist. restrs. and SS energy: 0.455 (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: 10
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -658.526109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.526109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.773124 (E_RNA)
where:
Base-Base interactions energy: -471.338
where: short stacking energy: -198.855
Base-Backbone interact. energy: -0.369
local terms energy: -187.065894
where:
bonds (distance) C4'-P energy: -32.358
bonds (distance) P-C4' energy: -33.030
flat angles C4'-P-C4' energy: -43.225
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -54.910
Dist. restrs. and SS energy: 0.247 (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: 444
Temperature: 1.150000
Total energy: -662.336488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.336488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.761736 (E_RNA)
where:
Base-Base interactions energy: -472.085
where: short stacking energy: -189.770
Base-Backbone interact. energy: -0.236
local terms energy: -190.440946
where:
bonds (distance) C4'-P energy: -31.306
bonds (distance) P-C4' energy: -34.650
flat angles C4'-P-C4' energy: -43.481
flat angles P-C4'-P energy: -26.544
tors. eta vs tors. theta energy: -54.459
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -645.025591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.025591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.713521 (E_RNA)
where:
Base-Base interactions energy: -450.774
where: short stacking energy: -191.037
Base-Backbone interact. energy: -0.068
local terms energy: -194.871239
where:
bonds (distance) C4'-P energy: -33.834
bonds (distance) P-C4' energy: -39.764
flat angles C4'-P-C4' energy: -41.245
flat angles P-C4'-P energy: -28.295
tors. eta vs tors. theta energy: -51.734
Dist. restrs. and SS energy: 0.688 (S_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: 444
Temperature: 1.250000
Total energy: -625.269410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.269410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.315295 (E_RNA)
where:
Base-Base interactions energy: -430.870
where: short stacking energy: -179.011
Base-Backbone interact. energy: -0.212
local terms energy: -195.233935
where:
bonds (distance) C4'-P energy: -35.147
bonds (distance) P-C4' energy: -39.343
flat angles C4'-P-C4' energy: -42.248
flat angles P-C4'-P energy: -22.927
tors. eta vs tors. theta energy: -55.569
Dist. restrs. and SS energy: 1.046 (S_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: 444
Temperature: 1.300000
Total energy: -620.831010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.831010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.345761 (E_RNA)
where:
Base-Base interactions energy: -436.977
where: short stacking energy: -174.397
Base-Backbone interact. energy: -1.119
local terms energy: -183.249693
where:
bonds (distance) C4'-P energy: -36.349
bonds (distance) P-C4' energy: -31.926
flat angles C4'-P-C4' energy: -38.537
flat angles P-C4'-P energy: -29.182
tors. eta vs tors. theta energy: -47.257
Dist. restrs. and SS energy: 0.515 (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: 2
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -605.541503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.541503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.230399 (E_RNA)
where:
Base-Base interactions energy: -434.891
where: short stacking energy: -172.974
Base-Backbone interact. energy: -0.373
local terms energy: -170.965715
where:
bonds (distance) C4'-P energy: -29.515
bonds (distance) P-C4' energy: -24.594
flat angles C4'-P-C4' energy: -37.601
flat angles P-C4'-P energy: -28.986
tors. eta vs tors. theta energy: -50.270
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -749.558645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.558645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.924114 (E_RNA)
where:
Base-Base interactions energy: -543.138
where: short stacking energy: -212.262
Base-Backbone interact. energy: -0.967
local terms energy: -205.818534
where:
bonds (distance) C4'-P energy: -36.800
bonds (distance) P-C4' energy: -40.285
flat angles C4'-P-C4' energy: -38.909
flat angles P-C4'-P energy: -34.830
tors. eta vs tors. theta energy: -54.995
Dist. restrs. and SS energy: 0.365 (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: 1
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -704.158728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.158728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.266538 (E_RNA)
where:
Base-Base interactions energy: -494.052
where: short stacking energy: -200.175
Base-Backbone interact. energy: -0.466
local terms energy: -209.747736
where:
bonds (distance) C4'-P energy: -37.017
bonds (distance) P-C4' energy: -36.996
flat angles C4'-P-C4' energy: -44.570
flat angles P-C4'-P energy: -30.129
tors. eta vs tors. theta energy: -61.037
Dist. restrs. and SS energy: 0.108 (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: 9
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -685.273444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.273444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.713974 (E_RNA)
where:
Base-Base interactions energy: -483.419
where: short stacking energy: -206.732
Base-Backbone interact. energy: -0.058
local terms energy: -202.236781
where:
bonds (distance) C4'-P energy: -33.791
bonds (distance) P-C4' energy: -38.958
flat angles C4'-P-C4' energy: -41.974
flat angles P-C4'-P energy: -29.036
tors. eta vs tors. theta energy: -58.478
Dist. restrs. and SS energy: 0.441 (S_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: 445
Temperature: 1.050000
Total energy: -682.087240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.087240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.410052 (E_RNA)
where:
Base-Base interactions energy: -485.793
where: short stacking energy: -195.807
Base-Backbone interact. energy: -0.749
local terms energy: -195.867834
where:
bonds (distance) C4'-P energy: -33.227
bonds (distance) P-C4' energy: -36.126
flat angles C4'-P-C4' energy: -40.905
flat angles P-C4'-P energy: -27.332
tors. eta vs tors. theta energy: -58.277
Dist. restrs. and SS energy: 0.323 (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: 445
Temperature: 1.100000
Total energy: -649.535440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.535440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.934624 (E_RNA)
where:
Base-Base interactions energy: -466.980
where: short stacking energy: -191.805
Base-Backbone interact. energy: -0.313
local terms energy: -182.642046
where:
bonds (distance) C4'-P energy: -29.806
bonds (distance) P-C4' energy: -38.269
flat angles C4'-P-C4' energy: -39.985
flat angles P-C4'-P energy: -26.851
tors. eta vs tors. theta energy: -47.729
Dist. restrs. and SS energy: 0.399 (S_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: 445
Temperature: 1.150000
Total energy: -647.670571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.670571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.798844 (E_RNA)
where:
Base-Base interactions energy: -467.447
where: short stacking energy: -189.893
Base-Backbone interact. energy: -1.232
local terms energy: -179.119474
where:
bonds (distance) C4'-P energy: -32.932
bonds (distance) P-C4' energy: -32.081
flat angles C4'-P-C4' energy: -36.231
flat angles P-C4'-P energy: -23.608
tors. eta vs tors. theta energy: -54.267
Dist. restrs. and SS energy: 0.128 (S_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: 445
Temperature: 1.200000
Total energy: -640.530852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.530852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.838284 (E_RNA)
where:
Base-Base interactions energy: -460.114
where: short stacking energy: -183.992
Base-Backbone interact. energy: -0.327
local terms energy: -180.397171
where:
bonds (distance) C4'-P energy: -31.875
bonds (distance) P-C4' energy: -29.414
flat angles C4'-P-C4' energy: -35.002
flat angles P-C4'-P energy: -27.631
tors. eta vs tors. theta energy: -56.476
Dist. restrs. and SS energy: 0.307 (S_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: 445
Temperature: 1.250000
Total energy: -611.988102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.988102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.270147 (E_RNA)
where:
Base-Base interactions energy: -435.755
where: short stacking energy: -169.043
Base-Backbone interact. energy: -0.018
local terms energy: -176.496861
where:
bonds (distance) C4'-P energy: -32.770
bonds (distance) P-C4' energy: -35.184
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -53.503
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -600.676772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.676772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.551014 (E_RNA)
where:
Base-Base interactions energy: -430.203
where: short stacking energy: -170.825
Base-Backbone interact. energy: 0.538
local terms energy: -171.885999
where:
bonds (distance) C4'-P energy: -29.586
bonds (distance) P-C4' energy: -31.800
flat angles C4'-P-C4' energy: -45.291
flat angles P-C4'-P energy: -19.978
tors. eta vs tors. theta energy: -45.231
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -595.544589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.544589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.069808 (E_RNA)
where:
Base-Base interactions energy: -443.974
where: short stacking energy: -177.741
Base-Backbone interact. energy: -0.487
local terms energy: -151.608493
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -25.069
flat angles C4'-P-C4' energy: -30.088
flat angles P-C4'-P energy: -25.212
tors. eta vs tors. theta energy: -45.705
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -735.502539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.502539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.643245 (E_RNA)
where:
Base-Base interactions energy: -523.640
where: short stacking energy: -214.620
Base-Backbone interact. energy: 1.286
local terms energy: -213.289106
where:
bonds (distance) C4'-P energy: -41.658
bonds (distance) P-C4' energy: -43.173
flat angles C4'-P-C4' energy: -41.628
flat angles P-C4'-P energy: -29.989
tors. eta vs tors. theta energy: -56.842
Dist. restrs. and SS energy: 0.141 (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: 1
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -691.931365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.931365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.464396 (E_RNA)
where:
Base-Base interactions energy: -490.577
where: short stacking energy: -207.190
Base-Backbone interact. energy: -0.379
local terms energy: -201.508647
where:
bonds (distance) C4'-P energy: -35.969
bonds (distance) P-C4' energy: -41.103
flat angles C4'-P-C4' energy: -39.119
flat angles P-C4'-P energy: -30.674
tors. eta vs tors. theta energy: -54.643
Dist. restrs. and SS energy: 0.533 (S_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: 446
Temperature: 1.000000
Total energy: -698.196106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.196106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.644947 (E_RNA)
where:
Base-Base interactions energy: -490.720
where: short stacking energy: -205.081
Base-Backbone interact. energy: -0.376
local terms energy: -207.548532
where:
bonds (distance) C4'-P energy: -41.044
bonds (distance) P-C4' energy: -37.101
flat angles C4'-P-C4' energy: -35.447
flat angles P-C4'-P energy: -35.382
tors. eta vs tors. theta energy: -58.574
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -674.406104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.406104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.031858 (E_RNA)
where:
Base-Base interactions energy: -478.901
where: short stacking energy: -206.860
Base-Backbone interact. energy: -0.199
local terms energy: -195.931455
where:
bonds (distance) C4'-P energy: -39.761
bonds (distance) P-C4' energy: -34.897
flat angles C4'-P-C4' energy: -33.655
flat angles P-C4'-P energy: -28.722
tors. eta vs tors. theta energy: -58.896
Dist. restrs. and SS energy: 0.626 (S_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: 446
Temperature: 1.100000
Total energy: -651.249533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.249533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.585151 (E_RNA)
where:
Base-Base interactions energy: -475.409
where: short stacking energy: -191.707
Base-Backbone interact. energy: -0.278
local terms energy: -175.898845
where:
bonds (distance) C4'-P energy: -31.515
bonds (distance) P-C4' energy: -37.532
flat angles C4'-P-C4' energy: -32.912
flat angles P-C4'-P energy: -23.933
tors. eta vs tors. theta energy: -50.007
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -653.698487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.698487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.321673 (E_RNA)
where:
Base-Base interactions energy: -464.893
where: short stacking energy: -203.323
Base-Backbone interact. energy: -0.494
local terms energy: -188.934586
where:
bonds (distance) C4'-P energy: -32.044
bonds (distance) P-C4' energy: -32.361
flat angles C4'-P-C4' energy: -44.538
flat angles P-C4'-P energy: -29.137
tors. eta vs tors. theta energy: -50.855
Dist. restrs. and SS energy: 0.623 (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: 4
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -644.307950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.307950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.750372 (E_RNA)
where:
Base-Base interactions energy: -454.770
where: short stacking energy: -188.662
Base-Backbone interact. energy: -0.653
local terms energy: -189.326672
where:
bonds (distance) C4'-P energy: -37.769
bonds (distance) P-C4' energy: -35.442
flat angles C4'-P-C4' energy: -38.790
flat angles P-C4'-P energy: -27.380
tors. eta vs tors. theta energy: -49.945
Dist. restrs. and SS energy: 0.442 (S_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: 446
Temperature: 1.250000
Total energy: -626.677359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.677359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.865467 (E_RNA)
where:
Base-Base interactions energy: -452.381
where: short stacking energy: -181.781
Base-Backbone interact. energy: -0.044
local terms energy: -174.440788
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -39.188
flat angles P-C4'-P energy: -22.536
tors. eta vs tors. theta energy: -49.380
Dist. restrs. and SS energy: 0.188 (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: 2
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -611.305165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.305165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.198663 (E_RNA)
where:
Base-Base interactions energy: -437.028
where: short stacking energy: -164.785
Base-Backbone interact. energy: 0.180
local terms energy: -175.351276
where:
bonds (distance) C4'-P energy: -29.850
bonds (distance) P-C4' energy: -32.205
flat angles C4'-P-C4' energy: -37.765
flat angles P-C4'-P energy: -29.847
tors. eta vs tors. theta energy: -45.684
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -593.597878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.597878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.985724 (E_RNA)
where:
Base-Base interactions energy: -424.179
where: short stacking energy: -159.824
Base-Backbone interact. energy: -0.462
local terms energy: -170.344793
where:
bonds (distance) C4'-P energy: -27.642
bonds (distance) P-C4' energy: -32.148
flat angles C4'-P-C4' energy: -42.964
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -46.592
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -743.008825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.008825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.151726 (E_RNA)
where:
Base-Base interactions energy: -540.052
where: short stacking energy: -213.209
Base-Backbone interact. energy: -0.558
local terms energy: -202.541483
where:
bonds (distance) C4'-P energy: -41.413
bonds (distance) P-C4' energy: -37.467
flat angles C4'-P-C4' energy: -36.479
flat angles P-C4'-P energy: -29.750
tors. eta vs tors. theta energy: -57.432
Dist. restrs. and SS energy: 0.143 (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: 9
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -689.432681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.432681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.644873 (E_RNA)
where:
Base-Base interactions energy: -490.648
where: short stacking energy: -201.435
Base-Backbone interact. energy: -0.677
local terms energy: -198.319879
where:
bonds (distance) C4'-P energy: -37.710
bonds (distance) P-C4' energy: -32.664
flat angles C4'-P-C4' energy: -43.277
flat angles P-C4'-P energy: -30.284
tors. eta vs tors. theta energy: -54.385
Dist. restrs. and SS energy: 0.212 (S_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: 447
Temperature: 1.000000
Total energy: -686.553619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.553619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.889625 (E_RNA)
where:
Base-Base interactions energy: -483.694
where: short stacking energy: -196.681
Base-Backbone interact. energy: -0.597
local terms energy: -202.598389
where:
bonds (distance) C4'-P energy: -39.813
bonds (distance) P-C4' energy: -33.495
flat angles C4'-P-C4' energy: -40.999
flat angles P-C4'-P energy: -32.311
tors. eta vs tors. theta energy: -55.981
Dist. restrs. and SS energy: 0.336 (S_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: 447
Temperature: 1.050000
Total energy: -678.041162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.041162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.419988 (E_RNA)
where:
Base-Base interactions energy: -484.105
where: short stacking energy: -201.155
Base-Backbone interact. energy: -0.353
local terms energy: -193.962121
where:
bonds (distance) C4'-P energy: -30.323
bonds (distance) P-C4' energy: -36.649
flat angles C4'-P-C4' energy: -41.528
flat angles P-C4'-P energy: -28.977
tors. eta vs tors. theta energy: -56.486
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -661.124134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.124134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.672351 (E_RNA)
where:
Base-Base interactions energy: -474.507
where: short stacking energy: -201.903
Base-Backbone interact. energy: -0.258
local terms energy: -186.907387
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -35.218
flat angles C4'-P-C4' energy: -40.560
flat angles P-C4'-P energy: -28.361
tors. eta vs tors. theta energy: -55.485
Dist. restrs. and SS energy: 0.548 (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: 4
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -657.153459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.153459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.031345 (E_RNA)
where:
Base-Base interactions energy: -479.053
where: short stacking energy: -199.163
Base-Backbone interact. energy: -1.046
local terms energy: -177.932658
where:
bonds (distance) C4'-P energy: -24.569
bonds (distance) P-C4' energy: -34.322
flat angles C4'-P-C4' energy: -40.790
flat angles P-C4'-P energy: -30.187
tors. eta vs tors. theta energy: -48.064
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -670.469709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.469709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.931776 (E_RNA)
where:
Base-Base interactions energy: -475.299
where: short stacking energy: -197.748
Base-Backbone interact. energy: -1.395
local terms energy: -194.238185
where:
bonds (distance) C4'-P energy: -34.992
bonds (distance) P-C4' energy: -31.105
flat angles C4'-P-C4' energy: -45.005
flat angles P-C4'-P energy: -29.102
tors. eta vs tors. theta energy: -54.034
Dist. restrs. and SS energy: 0.462 (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: 7
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -625.967345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.967345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.454633 (E_RNA)
where:
Base-Base interactions energy: -453.287
where: short stacking energy: -183.659
Base-Backbone interact. energy: -0.272
local terms energy: -172.895127
where:
bonds (distance) C4'-P energy: -23.578
bonds (distance) P-C4' energy: -37.090
flat angles C4'-P-C4' energy: -34.994
flat angles P-C4'-P energy: -28.197
tors. eta vs tors. theta energy: -49.035
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -610.229812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.229812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.101462 (E_RNA)
where:
Base-Base interactions energy: -428.327
where: short stacking energy: -170.940
Base-Backbone interact. energy: 1.074
local terms energy: -183.848487
where:
bonds (distance) C4'-P energy: -40.947
bonds (distance) P-C4' energy: -30.007
flat angles C4'-P-C4' energy: -31.395
flat angles P-C4'-P energy: -28.889
tors. eta vs tors. theta energy: -52.611
Dist. restrs. and SS energy: 0.872 (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: 8
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -613.396509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.396509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.659993 (E_RNA)
where:
Base-Base interactions energy: -448.004
where: short stacking energy: -175.253
Base-Backbone interact. energy: 0.065
local terms energy: -166.720795
where:
bonds (distance) C4'-P energy: -29.780
bonds (distance) P-C4' energy: -26.345
flat angles C4'-P-C4' energy: -37.770
flat angles P-C4'-P energy: -26.603
tors. eta vs tors. theta energy: -46.223
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -749.271714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.271714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.346638 (E_RNA)
where:
Base-Base interactions energy: -540.149
where: short stacking energy: -210.937
Base-Backbone interact. energy: 2.847
local terms energy: -212.044289
where:
bonds (distance) C4'-P energy: -40.411
bonds (distance) P-C4' energy: -40.195
flat angles C4'-P-C4' energy: -38.053
flat angles P-C4'-P energy: -37.358
tors. eta vs tors. theta energy: -56.027
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -690.719871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.719871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.099566 (E_RNA)
where:
Base-Base interactions energy: -485.808
where: short stacking energy: -206.324
Base-Backbone interact. energy: -0.076
local terms energy: -205.215670
where:
bonds (distance) C4'-P energy: -37.761
bonds (distance) P-C4' energy: -41.329
flat angles C4'-P-C4' energy: -39.433
flat angles P-C4'-P energy: -29.901
tors. eta vs tors. theta energy: -56.792
Dist. restrs. and SS energy: 0.380 (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: 1
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -699.122042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.122042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.588315 (E_RNA)
where:
Base-Base interactions energy: -495.621
where: short stacking energy: -201.135
Base-Backbone interact. energy: -1.443
local terms energy: -202.524822
where:
bonds (distance) C4'-P energy: -34.924
bonds (distance) P-C4' energy: -36.997
flat angles C4'-P-C4' energy: -46.416
flat angles P-C4'-P energy: -32.769
tors. eta vs tors. theta energy: -51.419
Dist. restrs. and SS energy: 0.466 (S_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: 448
Temperature: 1.050000
Total energy: -688.300939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.300939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.685081 (E_RNA)
where:
Base-Base interactions energy: -493.730
where: short stacking energy: -198.912
Base-Backbone interact. energy: -0.182
local terms energy: -194.772961
where:
bonds (distance) C4'-P energy: -40.672
bonds (distance) P-C4' energy: -37.009
flat angles C4'-P-C4' energy: -38.147
flat angles P-C4'-P energy: -26.875
tors. eta vs tors. theta energy: -52.069
Dist. restrs. and SS energy: 0.384 (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: 4
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -649.362651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.362651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.884574 (E_RNA)
where:
Base-Base interactions energy: -470.068
where: short stacking energy: -192.566
Base-Backbone interact. energy: -0.307
local terms energy: -179.509840
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -30.410
flat angles C4'-P-C4' energy: -36.354
flat angles P-C4'-P energy: -30.576
tors. eta vs tors. theta energy: -52.804
Dist. restrs. and SS energy: 0.522 (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: 5
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -676.517824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.517824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.892341 (E_RNA)
where:
Base-Base interactions energy: -488.047
where: short stacking energy: -207.262
Base-Backbone interact. energy: -0.554
local terms energy: -188.291064
where:
bonds (distance) C4'-P energy: -29.619
bonds (distance) P-C4' energy: -41.144
flat angles C4'-P-C4' energy: -38.761
flat angles P-C4'-P energy: -18.525
tors. eta vs tors. theta energy: -60.241
Dist. restrs. and SS energy: 0.375 (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: 6
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -634.887440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.887440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.189369 (E_RNA)
where:
Base-Base interactions energy: -467.758
where: short stacking energy: -187.438
Base-Backbone interact. energy: -0.069
local terms energy: -167.362288
where:
bonds (distance) C4'-P energy: -32.142
bonds (distance) P-C4' energy: -22.187
flat angles C4'-P-C4' energy: -38.621
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -52.172
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -638.051874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.051874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.470280 (E_RNA)
where:
Base-Base interactions energy: -461.553
where: short stacking energy: -195.327
Base-Backbone interact. energy: -0.649
local terms energy: -176.269007
where:
bonds (distance) C4'-P energy: -28.282
bonds (distance) P-C4' energy: -28.192
flat angles C4'-P-C4' energy: -41.674
flat angles P-C4'-P energy: -29.577
tors. eta vs tors. theta energy: -48.542
Dist. restrs. and SS energy: 0.418 (S_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: 448
Temperature: 1.300000
Total energy: -615.719959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.719959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.510693 (E_RNA)
where:
Base-Base interactions energy: -443.246
where: short stacking energy: -183.851
Base-Backbone interact. energy: -0.636
local terms energy: -172.629229
where:
bonds (distance) C4'-P energy: -26.160
bonds (distance) P-C4' energy: -36.529
flat angles C4'-P-C4' energy: -36.663
flat angles P-C4'-P energy: -27.504
tors. eta vs tors. theta energy: -45.773
Dist. restrs. and SS energy: 0.791 (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: 2
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -609.562607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.562607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.169118 (E_RNA)
where:
Base-Base interactions energy: -439.149
where: short stacking energy: -177.072
Base-Backbone interact. energy: -0.436
local terms energy: -170.584134
where:
bonds (distance) C4'-P energy: -28.973
bonds (distance) P-C4' energy: -28.004
flat angles C4'-P-C4' energy: -40.488
flat angles P-C4'-P energy: -23.180
tors. eta vs tors. theta energy: -49.939
Dist. restrs. and SS energy: 0.607 (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: 3
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -741.731065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.731065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.003121 (E_RNA)
where:
Base-Base interactions energy: -548.897
where: short stacking energy: -216.676
Base-Backbone interact. energy: -0.724
local terms energy: -192.382436
where:
bonds (distance) C4'-P energy: -32.921
bonds (distance) P-C4' energy: -30.273
flat angles C4'-P-C4' energy: -42.728
flat angles P-C4'-P energy: -33.017
tors. eta vs tors. theta energy: -53.444
Dist. restrs. and SS energy: 0.272 (S_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: 449
Temperature: 0.950000
Total energy: -685.414586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.414586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.695439 (E_RNA)
where:
Base-Base interactions energy: -490.489
where: short stacking energy: -206.016
Base-Backbone interact. energy: 0.461
local terms energy: -195.667434
where:
bonds (distance) C4'-P energy: -35.675
bonds (distance) P-C4' energy: -34.200
flat angles C4'-P-C4' energy: -38.325
flat angles P-C4'-P energy: -34.585
tors. eta vs tors. theta energy: -52.883
Dist. restrs. and SS energy: 0.281 (S_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: 449
Temperature: 1.000000
Total energy: -694.492031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.492031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.814512 (E_RNA)
where:
Base-Base interactions energy: -491.970
where: short stacking energy: -202.540
Base-Backbone interact. energy: -0.492
local terms energy: -202.353240
where:
bonds (distance) C4'-P energy: -37.619
bonds (distance) P-C4' energy: -38.570
flat angles C4'-P-C4' energy: -46.966
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -56.006
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -664.620865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.620865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.734205 (E_RNA)
where:
Base-Base interactions energy: -479.523
where: short stacking energy: -198.031
Base-Backbone interact. energy: -1.289
local terms energy: -183.922424
where:
bonds (distance) C4'-P energy: -31.548
bonds (distance) P-C4' energy: -34.370
flat angles C4'-P-C4' energy: -40.141
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -53.890
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -672.565361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.565361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.740942 (E_RNA)
where:
Base-Base interactions energy: -493.113
where: short stacking energy: -204.954
Base-Backbone interact. energy: -0.426
local terms energy: -179.201939
where:
bonds (distance) C4'-P energy: -37.523
bonds (distance) P-C4' energy: -35.880
flat angles C4'-P-C4' energy: -29.944
flat angles P-C4'-P energy: -24.901
tors. eta vs tors. theta energy: -50.954
Dist. restrs. and SS energy: 0.176 (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: 6
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -649.735638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.735638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.212038 (E_RNA)
where:
Base-Base interactions energy: -467.506
where: short stacking energy: -199.111
Base-Backbone interact. energy: -1.264
local terms energy: -181.441915
where:
bonds (distance) C4'-P energy: -32.288
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -38.500
flat angles P-C4'-P energy: -26.899
tors. eta vs tors. theta energy: -55.755
Dist. restrs. and SS energy: 0.476 (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: 5
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -640.676601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.676601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.892521 (E_RNA)
where:
Base-Base interactions energy: -462.511
where: short stacking energy: -184.894
Base-Backbone interact. energy: 0.849
local terms energy: -179.230207
where:
bonds (distance) C4'-P energy: -36.927
bonds (distance) P-C4' energy: -34.525
flat angles C4'-P-C4' energy: -36.782
flat angles P-C4'-P energy: -22.859
tors. eta vs tors. theta energy: -48.136
Dist. restrs. and SS energy: 0.216 (S_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: 449
Temperature: 1.250000
Total energy: -618.409405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.409405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.010959 (E_RNA)
where:
Base-Base interactions energy: -440.031
where: short stacking energy: -179.320
Base-Backbone interact. energy: -1.202
local terms energy: -177.777898
where:
bonds (distance) C4'-P energy: -30.058
bonds (distance) P-C4' energy: -35.102
flat angles C4'-P-C4' energy: -43.221
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -48.838
Dist. restrs. and SS energy: 0.602 (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: 8
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -629.841685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.841685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.785859 (E_RNA)
where:
Base-Base interactions energy: -453.479
where: short stacking energy: -189.698
Base-Backbone interact. energy: -0.098
local terms energy: -177.209284
where:
bonds (distance) C4'-P energy: -32.589
bonds (distance) P-C4' energy: -28.645
flat angles C4'-P-C4' energy: -44.941
flat angles P-C4'-P energy: -17.602
tors. eta vs tors. theta energy: -53.432
Dist. restrs. and SS energy: 0.944 (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: 449
Temperature: 1.350000
Total energy: -598.192385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.192385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.572555 (E_RNA)
where:
Base-Base interactions energy: -432.491
where: short stacking energy: -178.486
Base-Backbone interact. energy: -0.075
local terms energy: -166.006452
where:
bonds (distance) C4'-P energy: -35.764
bonds (distance) P-C4' energy: -33.046
flat angles C4'-P-C4' energy: -37.048
flat angles P-C4'-P energy: -17.246
tors. eta vs tors. theta energy: -42.902
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -738.346663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.346663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.584604 (E_RNA)
where:
Base-Base interactions energy: -536.007
where: short stacking energy: -217.300
Base-Backbone interact. energy: -1.507
local terms energy: -201.071107
where:
bonds (distance) C4'-P energy: -36.300
bonds (distance) P-C4' energy: -32.220
flat angles C4'-P-C4' energy: -37.830
flat angles P-C4'-P energy: -36.327
tors. eta vs tors. theta energy: -58.394
Dist. restrs. and SS energy: 0.238 (S_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: 450
Temperature: 0.950000
Total energy: -692.773556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.773556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.407717 (E_RNA)
where:
Base-Base interactions energy: -483.187
where: short stacking energy: -198.733
Base-Backbone interact. energy: -0.005
local terms energy: -210.216354
where:
bonds (distance) C4'-P energy: -39.293
bonds (distance) P-C4' energy: -42.866
flat angles C4'-P-C4' energy: -42.194
flat angles P-C4'-P energy: -36.537
tors. eta vs tors. theta energy: -49.326
Dist. restrs. and SS energy: 0.634 (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: 1
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -694.005828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.005828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.222471 (E_RNA)
where:
Base-Base interactions energy: -496.135
where: short stacking energy: -197.850
Base-Backbone interact. energy: -0.564
local terms energy: -197.523042
where:
bonds (distance) C4'-P energy: -30.684
bonds (distance) P-C4' energy: -34.484
flat angles C4'-P-C4' energy: -44.699
flat angles P-C4'-P energy: -28.234
tors. eta vs tors. theta energy: -59.422
Dist. restrs. and SS energy: 0.217 (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: 10
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -662.534954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.534954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.900161 (E_RNA)
where:
Base-Base interactions energy: -476.849
where: short stacking energy: -193.396
Base-Backbone interact. energy: -0.242
local terms energy: -185.809314
where:
bonds (distance) C4'-P energy: -29.405
bonds (distance) P-C4' energy: -29.846
flat angles C4'-P-C4' energy: -43.532
flat angles P-C4'-P energy: -29.830
tors. eta vs tors. theta energy: -53.196
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -662.201748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.201748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.115723 (E_RNA)
where:
Base-Base interactions energy: -475.753
where: short stacking energy: -192.337
Base-Backbone interact. energy: 2.540
local terms energy: -189.902202
where:
bonds (distance) C4'-P energy: -32.797
bonds (distance) P-C4' energy: -37.472
flat angles C4'-P-C4' energy: -41.995
flat angles P-C4'-P energy: -27.083
tors. eta vs tors. theta energy: -50.555
Dist. restrs. and SS energy: 0.914 (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: 4
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -652.783104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.783104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.331610 (E_RNA)
where:
Base-Base interactions energy: -474.098
where: short stacking energy: -197.236
Base-Backbone interact. energy: -0.110
local terms energy: -179.123982
where:
bonds (distance) C4'-P energy: -28.586
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -38.383
flat angles P-C4'-P energy: -29.574
tors. eta vs tors. theta energy: -54.533
Dist. restrs. and SS energy: 0.549 (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: 7
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -629.245583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.245583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.491875 (E_RNA)
where:
Base-Base interactions energy: -453.844
where: short stacking energy: -180.778
Base-Backbone interact. energy: -0.590
local terms energy: -175.058057
where:
bonds (distance) C4'-P energy: -32.896
bonds (distance) P-C4' energy: -27.680
flat angles C4'-P-C4' energy: -37.821
flat angles P-C4'-P energy: -28.328
tors. eta vs tors. theta energy: -48.333
Dist. restrs. and SS energy: 0.246 (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: 5
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -630.486575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.486575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.083963 (E_RNA)
where:
Base-Base interactions energy: -458.799
where: short stacking energy: -194.787
Base-Backbone interact. energy: -0.385
local terms energy: -171.899939
where:
bonds (distance) C4'-P energy: -28.621
bonds (distance) P-C4' energy: -27.337
flat angles C4'-P-C4' energy: -39.457
flat angles P-C4'-P energy: -20.889
tors. eta vs tors. theta energy: -55.596
Dist. restrs. and SS energy: 0.597 (S_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: 450
Temperature: 1.300000
Total energy: -626.272048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.272048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.783925 (E_RNA)
where:
Base-Base interactions energy: -445.212
where: short stacking energy: -183.216
Base-Backbone interact. energy: -0.453
local terms energy: -181.118583
where:
bonds (distance) C4'-P energy: -29.561
bonds (distance) P-C4' energy: -32.273
flat angles C4'-P-C4' energy: -43.495
flat angles P-C4'-P energy: -27.211
tors. eta vs tors. theta energy: -48.578
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -605.160387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.160387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.456793 (E_RNA)
where:
Base-Base interactions energy: -443.620
where: short stacking energy: -175.704
Base-Backbone interact. energy: -1.013
local terms energy: -160.823741
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -34.864
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -19.399
tors. eta vs tors. theta energy: -47.888
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -756.219774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.219774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.239046 (E_RNA)
where:
Base-Base interactions energy: -546.567
where: short stacking energy: -220.786
Base-Backbone interact. energy: -0.973
local terms energy: -208.698949
where:
bonds (distance) C4'-P energy: -34.099
bonds (distance) P-C4' energy: -36.976
flat angles C4'-P-C4' energy: -45.556
flat angles P-C4'-P energy: -33.576
tors. eta vs tors. theta energy: -58.493
Dist. restrs. and SS energy: 0.019 (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: 1
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -702.279255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.279255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.455479 (E_RNA)
where:
Base-Base interactions energy: -501.126
where: short stacking energy: -198.039
Base-Backbone interact. energy: -1.409
local terms energy: -199.920305
where:
bonds (distance) C4'-P energy: -33.125
bonds (distance) P-C4' energy: -37.033
flat angles C4'-P-C4' energy: -46.368
flat angles P-C4'-P energy: -27.959
tors. eta vs tors. theta energy: -55.436
Dist. restrs. and SS energy: 0.176 (S_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: 451
Temperature: 1.000000
Total energy: -685.449338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.449338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.970198 (E_RNA)
where:
Base-Base interactions energy: -494.061
where: short stacking energy: -201.420
Base-Backbone interact. energy: 2.522
local terms energy: -194.431999
where:
bonds (distance) C4'-P energy: -34.828
bonds (distance) P-C4' energy: -34.064
flat angles C4'-P-C4' energy: -43.899
flat angles P-C4'-P energy: -29.156
tors. eta vs tors. theta energy: -52.485
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -698.891641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.891641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.340690 (E_RNA)
where:
Base-Base interactions energy: -491.799
where: short stacking energy: -206.730
Base-Backbone interact. energy: -1.384
local terms energy: -206.157934
where:
bonds (distance) C4'-P energy: -36.776
bonds (distance) P-C4' energy: -36.838
flat angles C4'-P-C4' energy: -43.187
flat angles P-C4'-P energy: -31.931
tors. eta vs tors. theta energy: -57.425
Dist. restrs. and SS energy: 0.449 (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: 10
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -667.820856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.820856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.056962 (E_RNA)
where:
Base-Base interactions energy: -480.058
where: short stacking energy: -193.906
Base-Backbone interact. energy: -1.531
local terms energy: -186.467856
where:
bonds (distance) C4'-P energy: -33.763
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -37.859
flat angles P-C4'-P energy: -29.980
tors. eta vs tors. theta energy: -54.962
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -653.243561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.243561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.848019 (E_RNA)
where:
Base-Base interactions energy: -473.002
where: short stacking energy: -200.856
Base-Backbone interact. energy: -1.135
local terms energy: -179.711543
where:
bonds (distance) C4'-P energy: -36.770
bonds (distance) P-C4' energy: -32.220
flat angles C4'-P-C4' energy: -38.197
flat angles P-C4'-P energy: -21.670
tors. eta vs tors. theta energy: -50.854
Dist. restrs. and SS energy: 0.604 (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: 7
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -643.269740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.269740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.590582 (E_RNA)
where:
Base-Base interactions energy: -448.309
where: short stacking energy: -187.418
Base-Backbone interact. energy: -0.893
local terms energy: -194.388728
where:
bonds (distance) C4'-P energy: -35.535
bonds (distance) P-C4' energy: -36.713
flat angles C4'-P-C4' energy: -44.025
flat angles P-C4'-P energy: -26.777
tors. eta vs tors. theta energy: -51.338
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -629.201199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.201199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.727759 (E_RNA)
where:
Base-Base interactions energy: -452.737
where: short stacking energy: -184.964
Base-Backbone interact. energy: -0.859
local terms energy: -176.131503
where:
bonds (distance) C4'-P energy: -22.559
bonds (distance) P-C4' energy: -42.146
flat angles C4'-P-C4' energy: -40.076
flat angles P-C4'-P energy: -19.282
tors. eta vs tors. theta energy: -52.068
Dist. restrs. and SS energy: 0.527 (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: 5
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -629.251305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.251305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.709509 (E_RNA)
where:
Base-Base interactions energy: -452.361
where: short stacking energy: -193.187
Base-Backbone interact. energy: -0.483
local terms energy: -176.865220
where:
bonds (distance) C4'-P energy: -29.768
bonds (distance) P-C4' energy: -28.964
flat angles C4'-P-C4' energy: -37.738
flat angles P-C4'-P energy: -26.387
tors. eta vs tors. theta energy: -54.009
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -593.784029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.784029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.119288 (E_RNA)
where:
Base-Base interactions energy: -429.566
where: short stacking energy: -166.159
Base-Backbone interact. energy: 1.064
local terms energy: -165.617916
where:
bonds (distance) C4'-P energy: -38.006
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -32.906
flat angles P-C4'-P energy: -19.141
tors. eta vs tors. theta energy: -46.334
Dist. restrs. and SS energy: 0.335 (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: 3
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -742.399193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.399193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.625705 (E_RNA)
where:
Base-Base interactions energy: -534.443
where: short stacking energy: -209.214
Base-Backbone interact. energy: -0.641
local terms energy: -207.541796
where:
bonds (distance) C4'-P energy: -37.570
bonds (distance) P-C4' energy: -39.292
flat angles C4'-P-C4' energy: -41.655
flat angles P-C4'-P energy: -30.172
tors. eta vs tors. theta energy: -58.853
Dist. restrs. and SS energy: 0.227 (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: 1
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -699.999488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.999488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.309026 (E_RNA)
where:
Base-Base interactions energy: -493.042
where: short stacking energy: -207.832
Base-Backbone interact. energy: 0.372
local terms energy: -207.638871
where:
bonds (distance) C4'-P energy: -33.691
bonds (distance) P-C4' energy: -37.067
flat angles C4'-P-C4' energy: -45.428
flat angles P-C4'-P energy: -30.194
tors. eta vs tors. theta energy: -61.259
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -675.019187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.019187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.780944 (E_RNA)
where:
Base-Base interactions energy: -474.884
where: short stacking energy: -205.603
Base-Backbone interact. energy: -1.012
local terms energy: -199.885642
where:
bonds (distance) C4'-P energy: -35.019
bonds (distance) P-C4' energy: -39.501
flat angles C4'-P-C4' energy: -45.525
flat angles P-C4'-P energy: -24.981
tors. eta vs tors. theta energy: -54.860
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -677.174437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.174437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.707114 (E_RNA)
where:
Base-Base interactions energy: -480.677
where: short stacking energy: -201.610
Base-Backbone interact. energy: -0.083
local terms energy: -196.946590
where:
bonds (distance) C4'-P energy: -34.752
bonds (distance) P-C4' energy: -37.829
flat angles C4'-P-C4' energy: -38.810
flat angles P-C4'-P energy: -30.362
tors. eta vs tors. theta energy: -55.193
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -673.499155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.499155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.922096 (E_RNA)
where:
Base-Base interactions energy: -474.735
where: short stacking energy: -191.904
Base-Backbone interact. energy: -0.407
local terms energy: -198.780964
where:
bonds (distance) C4'-P energy: -37.952
bonds (distance) P-C4' energy: -33.165
flat angles C4'-P-C4' energy: -45.570
flat angles P-C4'-P energy: -26.062
tors. eta vs tors. theta energy: -56.031
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -660.724954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.724954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.407447 (E_RNA)
where:
Base-Base interactions energy: -460.009
where: short stacking energy: -197.304
Base-Backbone interact. energy: -0.828
local terms energy: -200.570739
where:
bonds (distance) C4'-P energy: -32.880
bonds (distance) P-C4' energy: -40.432
flat angles C4'-P-C4' energy: -42.604
flat angles P-C4'-P energy: -29.701
tors. eta vs tors. theta energy: -54.955
Dist. restrs. and SS energy: 0.682 (S_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: 452
Temperature: 1.200000
Total energy: -640.885496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.885496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.419692 (E_RNA)
where:
Base-Base interactions energy: -465.238
where: short stacking energy: -183.072
Base-Backbone interact. energy: -1.430
local terms energy: -174.751517
where:
bonds (distance) C4'-P energy: -38.095
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -37.248
flat angles P-C4'-P energy: -22.137
tors. eta vs tors. theta energy: -53.083
Dist. restrs. and SS energy: 0.534 (S_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: 452
Temperature: 1.250000
Total energy: -632.323495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.323495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.647548 (E_RNA)
where:
Base-Base interactions energy: -462.939
where: short stacking energy: -180.706
Base-Backbone interact. energy: -0.229
local terms energy: -169.480229
where:
bonds (distance) C4'-P energy: -31.475
bonds (distance) P-C4' energy: -31.060
flat angles C4'-P-C4' energy: -34.621
flat angles P-C4'-P energy: -25.202
tors. eta vs tors. theta energy: -47.122
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -626.170297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.170297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.867021 (E_RNA)
where:
Base-Base interactions energy: -456.434
where: short stacking energy: -183.984
Base-Backbone interact. energy: 1.829
local terms energy: -172.261404
where:
bonds (distance) C4'-P energy: -30.425
bonds (distance) P-C4' energy: -31.619
flat angles C4'-P-C4' energy: -36.224
flat angles P-C4'-P energy: -27.248
tors. eta vs tors. theta energy: -46.745
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -598.230990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.230990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.154441 (E_RNA)
where:
Base-Base interactions energy: -436.418
where: short stacking energy: -173.409
Base-Backbone interact. energy: -0.085
local terms energy: -162.652009
where:
bonds (distance) C4'-P energy: -30.787
bonds (distance) P-C4' energy: -21.398
flat angles C4'-P-C4' energy: -36.607
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -46.330
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -749.993039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.993039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.080334 (E_RNA)
where:
Base-Base interactions energy: -541.319
where: short stacking energy: -213.509
Base-Backbone interact. energy: -0.229
local terms energy: -208.532502
where:
bonds (distance) C4'-P energy: -37.081
bonds (distance) P-C4' energy: -34.402
flat angles C4'-P-C4' energy: -42.658
flat angles P-C4'-P energy: -34.867
tors. eta vs tors. theta energy: -59.525
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -695.780588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.780588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.467589 (E_RNA)
where:
Base-Base interactions energy: -485.931
where: short stacking energy: -198.433
Base-Backbone interact. energy: -0.999
local terms energy: -209.537963
where:
bonds (distance) C4'-P energy: -38.401
bonds (distance) P-C4' energy: -36.833
flat angles C4'-P-C4' energy: -44.162
flat angles P-C4'-P energy: -31.275
tors. eta vs tors. theta energy: -58.867
Dist. restrs. and SS energy: 0.687 (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: 1
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -687.539760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.539760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.360127 (E_RNA)
where:
Base-Base interactions energy: -484.866
where: short stacking energy: -196.210
Base-Backbone interact. energy: -1.125
local terms energy: -202.369449
where:
bonds (distance) C4'-P energy: -36.417
bonds (distance) P-C4' energy: -40.956
flat angles C4'-P-C4' energy: -38.918
flat angles P-C4'-P energy: -32.647
tors. eta vs tors. theta energy: -53.432
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -673.355804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.355804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.828532 (E_RNA)
where:
Base-Base interactions energy: -479.734
where: short stacking energy: -208.673
Base-Backbone interact. energy: -2.195
local terms energy: -191.898963
where:
bonds (distance) C4'-P energy: -33.011
bonds (distance) P-C4' energy: -30.500
flat angles C4'-P-C4' energy: -42.427
flat angles P-C4'-P energy: -29.597
tors. eta vs tors. theta energy: -56.364
Dist. restrs. and SS energy: 0.473 (S_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: -659.741890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.741890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.925328 (E_RNA)
where:
Base-Base interactions energy: -464.531
where: short stacking energy: -201.806
Base-Backbone interact. energy: 1.175
local terms energy: -196.569489
where:
bonds (distance) C4'-P energy: -26.125
bonds (distance) P-C4' energy: -38.984
flat angles C4'-P-C4' energy: -46.257
flat angles P-C4'-P energy: -32.480
tors. eta vs tors. theta energy: -52.724
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -673.912425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.912425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.206684 (E_RNA)
where:
Base-Base interactions energy: -484.220
where: short stacking energy: -192.116
Base-Backbone interact. energy: -1.067
local terms energy: -188.919905
where:
bonds (distance) C4'-P energy: -32.666
bonds (distance) P-C4' energy: -34.129
flat angles C4'-P-C4' energy: -37.016
flat angles P-C4'-P energy: -28.109
tors. eta vs tors. theta energy: -57.000
Dist. restrs. and SS energy: 0.294 (S_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: 453
Temperature: 1.200000
Total energy: -634.318027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.318027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.548805 (E_RNA)
where:
Base-Base interactions energy: -449.757
where: short stacking energy: -188.378
Base-Backbone interact. energy: 0.930
local terms energy: -185.721486
where:
bonds (distance) C4'-P energy: -28.898
bonds (distance) P-C4' energy: -30.163
flat angles C4'-P-C4' energy: -43.584
flat angles P-C4'-P energy: -35.751
tors. eta vs tors. theta energy: -47.325
Dist. restrs. and SS energy: 0.231 (S_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: 453
Temperature: 1.250000
Total energy: -645.067891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.067891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.685342 (E_RNA)
where:
Base-Base interactions energy: -461.235
where: short stacking energy: -181.490
Base-Backbone interact. energy: -0.148
local terms energy: -184.302205
where:
bonds (distance) C4'-P energy: -33.729
bonds (distance) P-C4' energy: -35.413
flat angles C4'-P-C4' energy: -37.712
flat angles P-C4'-P energy: -29.376
tors. eta vs tors. theta energy: -48.072
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -600.078608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.078608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.335151 (E_RNA)
where:
Base-Base interactions energy: -426.244
where: short stacking energy: -171.911
Base-Backbone interact. energy: -0.126
local terms energy: -173.965423
where:
bonds (distance) C4'-P energy: -28.824
bonds (distance) P-C4' energy: -30.645
flat angles C4'-P-C4' energy: -38.975
flat angles P-C4'-P energy: -25.958
tors. eta vs tors. theta energy: -49.564
Dist. restrs. and SS energy: 0.257 (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: 2
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -608.383143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.383143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.744611 (E_RNA)
where:
Base-Base interactions energy: -442.868
where: short stacking energy: -183.264
Base-Backbone interact. energy: -0.040
local terms energy: -165.836731
where:
bonds (distance) C4'-P energy: -26.333
bonds (distance) P-C4' energy: -28.026
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -53.965
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -739.954937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.954937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.345304 (E_RNA)
where:
Base-Base interactions energy: -538.879
where: short stacking energy: -209.181
Base-Backbone interact. energy: -2.096
local terms energy: -199.370464
where:
bonds (distance) C4'-P energy: -32.384
bonds (distance) P-C4' energy: -35.729
flat angles C4'-P-C4' energy: -45.020
flat angles P-C4'-P energy: -28.930
tors. eta vs tors. theta energy: -57.308
Dist. restrs. and SS energy: 0.390 (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: 9
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -701.677754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.677754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.303788 (E_RNA)
where:
Base-Base interactions energy: -489.421
where: short stacking energy: -207.203
Base-Backbone interact. energy: -0.394
local terms energy: -212.488598
where:
bonds (distance) C4'-P energy: -34.279
bonds (distance) P-C4' energy: -41.182
flat angles C4'-P-C4' energy: -44.764
flat angles P-C4'-P energy: -36.039
tors. eta vs tors. theta energy: -56.225
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -704.197329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.197329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.608876 (E_RNA)
where:
Base-Base interactions energy: -500.741
where: short stacking energy: -214.228
Base-Backbone interact. energy: -1.272
local terms energy: -202.595655
where:
bonds (distance) C4'-P energy: -34.850
bonds (distance) P-C4' energy: -37.583
flat angles C4'-P-C4' energy: -43.221
flat angles P-C4'-P energy: -28.581
tors. eta vs tors. theta energy: -58.361
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -684.698714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.698714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.189256 (E_RNA)
where:
Base-Base interactions energy: -483.183
where: short stacking energy: -190.042
Base-Backbone interact. energy: -1.605
local terms energy: -200.401413
where:
bonds (distance) C4'-P energy: -36.396
bonds (distance) P-C4' energy: -38.808
flat angles C4'-P-C4' energy: -44.433
flat angles P-C4'-P energy: -27.487
tors. eta vs tors. theta energy: -53.277
Dist. restrs. and SS energy: 0.491 (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: 8
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -678.854847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.854847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.260631 (E_RNA)
where:
Base-Base interactions energy: -480.350
where: short stacking energy: -195.898
Base-Backbone interact. energy: -0.246
local terms energy: -198.665203
where:
bonds (distance) C4'-P energy: -36.233
bonds (distance) P-C4' energy: -35.958
flat angles C4'-P-C4' energy: -40.425
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -59.298
Dist. restrs. and SS energy: 0.406 (S_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: -643.716305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.716305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.076431 (E_RNA)
where:
Base-Base interactions energy: -468.168
where: short stacking energy: -196.502
Base-Backbone interact. energy: 1.244
local terms energy: -177.152072
where:
bonds (distance) C4'-P energy: -34.454
bonds (distance) P-C4' energy: -24.582
flat angles C4'-P-C4' energy: -37.596
flat angles P-C4'-P energy: -26.699
tors. eta vs tors. theta energy: -53.821
Dist. restrs. and SS energy: 0.360 (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: 5
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -629.196321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.196321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.477286 (E_RNA)
where:
Base-Base interactions energy: -461.114
where: short stacking energy: -183.168
Base-Backbone interact. energy: -0.528
local terms energy: -167.834970
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -37.548
flat angles C4'-P-C4' energy: -39.913
flat angles P-C4'-P energy: -24.257
tors. eta vs tors. theta energy: -43.713
Dist. restrs. and SS energy: 0.281 (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: 10
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -612.271247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.271247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.373124 (E_RNA)
where:
Base-Base interactions energy: -443.605
where: short stacking energy: -174.832
Base-Backbone interact. energy: -0.239
local terms energy: -174.528886
where:
bonds (distance) C4'-P energy: -33.382
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -35.449
flat angles P-C4'-P energy: -29.561
tors. eta vs tors. theta energy: -47.596
Dist. restrs. and SS energy: 6.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -604.992237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.992237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.067249 (E_RNA)
where:
Base-Base interactions energy: -438.553
where: short stacking energy: -177.371
Base-Backbone interact. energy: -0.039
local terms energy: -167.475691
where:
bonds (distance) C4'-P energy: -30.371
bonds (distance) P-C4' energy: -31.547
flat angles C4'-P-C4' energy: -34.273
flat angles P-C4'-P energy: -30.156
tors. eta vs tors. theta energy: -41.128
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -590.378981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.378981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.924786 (E_RNA)
where:
Base-Base interactions energy: -428.563
where: short stacking energy: -172.763
Base-Backbone interact. energy: -0.249
local terms energy: -162.112941
where:
bonds (distance) C4'-P energy: -33.589
bonds (distance) P-C4' energy: -21.237
flat angles C4'-P-C4' energy: -40.439
flat angles P-C4'-P energy: -21.307
tors. eta vs tors. theta energy: -45.542
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -741.957467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.957467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.236594 (E_RNA)
where:
Base-Base interactions energy: -526.436
where: short stacking energy: -212.803
Base-Backbone interact. energy: -2.595
local terms energy: -213.205288
where:
bonds (distance) C4'-P energy: -37.823
bonds (distance) P-C4' energy: -37.053
flat angles C4'-P-C4' energy: -45.914
flat angles P-C4'-P energy: -33.994
tors. eta vs tors. theta energy: -58.422
Dist. restrs. and SS energy: 0.279 (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: 6
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -710.891275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.891275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.077845 (E_RNA)
where:
Base-Base interactions energy: -510.862
where: short stacking energy: -218.509
Base-Backbone interact. energy: -0.084
local terms energy: -200.132160
where:
bonds (distance) C4'-P energy: -33.779
bonds (distance) P-C4' energy: -35.155
flat angles C4'-P-C4' energy: -43.906
flat angles P-C4'-P energy: -25.214
tors. eta vs tors. theta energy: -62.078
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -689.684924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.684924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.990490 (E_RNA)
where:
Base-Base interactions energy: -489.668
where: short stacking energy: -210.713
Base-Backbone interact. energy: 0.148
local terms energy: -200.470506
where:
bonds (distance) C4'-P energy: -27.011
bonds (distance) P-C4' energy: -35.761
flat angles C4'-P-C4' energy: -47.927
flat angles P-C4'-P energy: -32.565
tors. eta vs tors. theta energy: -57.207
Dist. restrs. and SS energy: 0.306 (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: 1
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -673.111424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.111424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.324116 (E_RNA)
where:
Base-Base interactions energy: -482.747
where: short stacking energy: -207.943
Base-Backbone interact. energy: -0.669
local terms energy: -189.908511
where:
bonds (distance) C4'-P energy: -27.230
bonds (distance) P-C4' energy: -32.504
flat angles C4'-P-C4' energy: -41.605
flat angles P-C4'-P energy: -30.139
tors. eta vs tors. theta energy: -58.430
Dist. restrs. and SS energy: 0.213 (S_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: 455
Temperature: 1.100000
Total energy: -662.024892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.024892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.174303 (E_RNA)
where:
Base-Base interactions energy: -480.802
where: short stacking energy: -193.037
Base-Backbone interact. energy: -1.495
local terms energy: -179.877346
where:
bonds (distance) C4'-P energy: -28.452
bonds (distance) P-C4' energy: -32.646
flat angles C4'-P-C4' energy: -38.864
flat angles P-C4'-P energy: -27.792
tors. eta vs tors. theta energy: -52.124
Dist. restrs. and SS energy: 0.149 (S_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: 455
Temperature: 1.150000
Total energy: -651.614576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.614576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.866633 (E_RNA)
where:
Base-Base interactions energy: -469.555
where: short stacking energy: -185.692
Base-Backbone interact. energy: -0.152
local terms energy: -182.159412
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -34.191
flat angles C4'-P-C4' energy: -44.005
flat angles P-C4'-P energy: -29.385
tors. eta vs tors. theta energy: -46.493
Dist. restrs. and SS energy: 0.252 (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: 4
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -641.644140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.644140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.096811 (E_RNA)
where:
Base-Base interactions energy: -460.709
where: short stacking energy: -185.528
Base-Backbone interact. energy: 0.089
local terms energy: -181.476641
where:
bonds (distance) C4'-P energy: -26.423
bonds (distance) P-C4' energy: -33.372
flat angles C4'-P-C4' energy: -42.927
flat angles P-C4'-P energy: -27.164
tors. eta vs tors. theta energy: -51.590
Dist. restrs. and SS energy: 0.453 (S_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: 455
Temperature: 1.250000
Total energy: -633.838812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.838812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.448919 (E_RNA)
where:
Base-Base interactions energy: -448.763
where: short stacking energy: -187.324
Base-Backbone interact. energy: -0.620
local terms energy: -185.065663
where:
bonds (distance) C4'-P energy: -37.083
bonds (distance) P-C4' energy: -27.792
flat angles C4'-P-C4' energy: -41.535
flat angles P-C4'-P energy: -31.356
tors. eta vs tors. theta energy: -47.299
Dist. restrs. and SS energy: 0.610 (S_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: 455
Temperature: 1.300000
Total energy: -627.484711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.484711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.994198 (E_RNA)
where:
Base-Base interactions energy: -448.597
where: short stacking energy: -188.711
Base-Backbone interact. energy: -0.799
local terms energy: -178.598487
where:
bonds (distance) C4'-P energy: -32.755
bonds (distance) P-C4' energy: -30.711
flat angles C4'-P-C4' energy: -38.397
flat angles P-C4'-P energy: -30.741
tors. eta vs tors. theta energy: -45.995
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: 10, replica: 7
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -610.550472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.550472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.961829 (E_RNA)
where:
Base-Base interactions energy: -447.866
where: short stacking energy: -168.930
Base-Backbone interact. energy: 0.690
local terms energy: -163.786433
where:
bonds (distance) C4'-P energy: -30.475
bonds (distance) P-C4' energy: -26.926
flat angles C4'-P-C4' energy: -36.790
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -49.121
Dist. restrs. and SS energy: 0.411 (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: 3
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -743.514314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.514314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.762312 (E_RNA)
where:
Base-Base interactions energy: -529.629
where: short stacking energy: -213.005
Base-Backbone interact. energy: -0.785
local terms energy: -213.348216
where:
bonds (distance) C4'-P energy: -42.163
bonds (distance) P-C4' energy: -36.416
flat angles C4'-P-C4' energy: -41.357
flat angles P-C4'-P energy: -35.083
tors. eta vs tors. theta energy: -58.329
Dist. restrs. and SS energy: 0.248 (S_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: 456
Temperature: 0.950000
Total energy: -707.410568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.410568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.852171 (E_RNA)
where:
Base-Base interactions energy: -497.374
where: short stacking energy: -219.841
Base-Backbone interact. energy: -0.013
local terms energy: -210.465223
where:
bonds (distance) C4'-P energy: -35.658
bonds (distance) P-C4' energy: -42.132
flat angles C4'-P-C4' energy: -39.149
flat angles P-C4'-P energy: -33.174
tors. eta vs tors. theta energy: -60.353
Dist. restrs. and SS energy: 0.442 (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: 1
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -686.573831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.573831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.763246 (E_RNA)
where:
Base-Base interactions energy: -480.690
where: short stacking energy: -201.287
Base-Backbone interact. energy: -0.045
local terms energy: -206.027785
where:
bonds (distance) C4'-P energy: -39.740
bonds (distance) P-C4' energy: -36.116
flat angles C4'-P-C4' energy: -45.523
flat angles P-C4'-P energy: -32.381
tors. eta vs tors. theta energy: -52.267
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -677.067887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.067887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.457395 (E_RNA)
where:
Base-Base interactions energy: -482.283
where: short stacking energy: -202.692
Base-Backbone interact. energy: -1.343
local terms energy: -193.832241
where:
bonds (distance) C4'-P energy: -35.238
bonds (distance) P-C4' energy: -28.618
flat angles C4'-P-C4' energy: -41.753
flat angles P-C4'-P energy: -32.206
tors. eta vs tors. theta energy: -56.018
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -664.480867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.480867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.633650 (E_RNA)
where:
Base-Base interactions energy: -468.253
where: short stacking energy: -190.609
Base-Backbone interact. energy: -0.257
local terms energy: -196.123441
where:
bonds (distance) C4'-P energy: -33.728
bonds (distance) P-C4' energy: -34.017
flat angles C4'-P-C4' energy: -43.188
flat angles P-C4'-P energy: -31.351
tors. eta vs tors. theta energy: -53.838
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -645.648204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.648204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.068835 (E_RNA)
where:
Base-Base interactions energy: -454.666
where: short stacking energy: -183.349
Base-Backbone interact. energy: -0.402
local terms energy: -191.001649
where:
bonds (distance) C4'-P energy: -32.322
bonds (distance) P-C4' energy: -39.084
flat angles C4'-P-C4' energy: -42.595
flat angles P-C4'-P energy: -27.888
tors. eta vs tors. theta energy: -49.112
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -638.536698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.536698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.801440 (E_RNA)
where:
Base-Base interactions energy: -450.567
where: short stacking energy: -186.263
Base-Backbone interact. energy: -0.434
local terms energy: -187.800614
where:
bonds (distance) C4'-P energy: -34.330
bonds (distance) P-C4' energy: -36.740
flat angles C4'-P-C4' energy: -37.155
flat angles P-C4'-P energy: -31.024
tors. eta vs tors. theta energy: -48.552
Dist. restrs. and SS energy: 0.265 (S_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: 456
Temperature: 1.250000
Total energy: -620.427285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.427285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.659989 (E_RNA)
where:
Base-Base interactions energy: -453.493
where: short stacking energy: -176.371
Base-Backbone interact. energy: 0.672
local terms energy: -168.838784
where:
bonds (distance) C4'-P energy: -24.121
bonds (distance) P-C4' energy: -27.861
flat angles C4'-P-C4' energy: -40.654
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -53.086
Dist. restrs. and SS energy: 1.233 (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: 7
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -621.273222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.273222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.980953 (E_RNA)
where:
Base-Base interactions energy: -453.797
where: short stacking energy: -189.255
Base-Backbone interact. energy: 0.239
local terms energy: -168.422982
where:
bonds (distance) C4'-P energy: -30.565
bonds (distance) P-C4' energy: -32.979
flat angles C4'-P-C4' energy: -35.377
flat angles P-C4'-P energy: -19.091
tors. eta vs tors. theta energy: -50.410
Dist. restrs. and SS energy: 0.708 (S_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: 456
Temperature: 1.350000
Total energy: -606.784835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.784835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.466859 (E_RNA)
where:
Base-Base interactions energy: -431.564
where: short stacking energy: -170.075
Base-Backbone interact. energy: -0.187
local terms energy: -175.715967
where:
bonds (distance) C4'-P energy: -31.290
bonds (distance) P-C4' energy: -33.442
flat angles C4'-P-C4' energy: -37.078
flat angles P-C4'-P energy: -26.843
tors. eta vs tors. theta energy: -47.064
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -763.804664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.804664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.883550 (E_RNA)
where:
Base-Base interactions energy: -566.018
where: short stacking energy: -220.489
Base-Backbone interact. energy: 2.083
local terms energy: -199.948978
where:
bonds (distance) C4'-P energy: -36.614
bonds (distance) P-C4' energy: -32.757
flat angles C4'-P-C4' energy: -37.827
flat angles P-C4'-P energy: -32.768
tors. eta vs tors. theta energy: -59.983
Dist. restrs. and SS energy: 0.079 (S_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: 457
Temperature: 0.950000
Total energy: -695.923372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.923372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.255835 (E_RNA)
where:
Base-Base interactions energy: -494.625
where: short stacking energy: -215.704
Base-Backbone interact. energy: -0.039
local terms energy: -201.591855
where:
bonds (distance) C4'-P energy: -37.363
bonds (distance) P-C4' energy: -38.600
flat angles C4'-P-C4' energy: -40.018
flat angles P-C4'-P energy: -32.581
tors. eta vs tors. theta energy: -53.029
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -702.751181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.751181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.891854 (E_RNA)
where:
Base-Base interactions energy: -501.987
where: short stacking energy: -211.671
Base-Backbone interact. energy: -0.753
local terms energy: -200.152707
where:
bonds (distance) C4'-P energy: -35.774
bonds (distance) P-C4' energy: -40.229
flat angles C4'-P-C4' energy: -33.204
flat angles P-C4'-P energy: -29.945
tors. eta vs tors. theta energy: -60.999
Dist. restrs. and SS energy: 0.141 (S_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: 457
Temperature: 1.050000
Total energy: -691.214694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.214694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.621305 (E_RNA)
where:
Base-Base interactions energy: -486.869
where: short stacking energy: -193.575
Base-Backbone interact. energy: -0.431
local terms energy: -204.321324
where:
bonds (distance) C4'-P energy: -38.363
bonds (distance) P-C4' energy: -36.645
flat angles C4'-P-C4' energy: -41.938
flat angles P-C4'-P energy: -29.950
tors. eta vs tors. theta energy: -57.425
Dist. restrs. and SS energy: 0.407 (S_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: 457
Temperature: 1.100000
Total energy: -643.501577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.501577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.664234 (E_RNA)
where:
Base-Base interactions energy: -462.170
where: short stacking energy: -179.892
Base-Backbone interact. energy: -1.546
local terms energy: -179.947569
where:
bonds (distance) C4'-P energy: -35.404
bonds (distance) P-C4' energy: -32.369
flat angles C4'-P-C4' energy: -41.296
flat angles P-C4'-P energy: -21.028
tors. eta vs tors. theta energy: -49.851
Dist. restrs. and SS energy: 0.163 (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: 8
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -645.323992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.323992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.857615 (E_RNA)
where:
Base-Base interactions energy: -462.528
where: short stacking energy: -189.140
Base-Backbone interact. energy: -0.082
local terms energy: -183.247705
where:
bonds (distance) C4'-P energy: -32.293
bonds (distance) P-C4' energy: -31.319
flat angles C4'-P-C4' energy: -42.806
flat angles P-C4'-P energy: -27.482
tors. eta vs tors. theta energy: -49.348
Dist. restrs. and SS energy: 0.534 (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: 2
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -632.610836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.610836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.438166 (E_RNA)
where:
Base-Base interactions energy: -446.406
where: short stacking energy: -182.840
Base-Backbone interact. energy: -0.265
local terms energy: -186.767357
where:
bonds (distance) C4'-P energy: -33.184
bonds (distance) P-C4' energy: -43.589
flat angles C4'-P-C4' energy: -38.701
flat angles P-C4'-P energy: -15.431
tors. eta vs tors. theta energy: -55.863
Dist. restrs. and SS energy: 0.827 (S_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: 457
Temperature: 1.250000
Total energy: -636.033787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.033787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.531931 (E_RNA)
where:
Base-Base interactions energy: -460.892
where: short stacking energy: -179.297
Base-Backbone interact. energy: -0.070
local terms energy: -175.570792
where:
bonds (distance) C4'-P energy: -35.802
bonds (distance) P-C4' energy: -29.679
flat angles C4'-P-C4' energy: -34.808
flat angles P-C4'-P energy: -20.682
tors. eta vs tors. theta energy: -54.599
Dist. restrs. and SS energy: 0.498 (S_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: 457
Temperature: 1.300000
Total energy: -608.321906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.321906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.113198 (E_RNA)
where:
Base-Base interactions energy: -427.277
where: short stacking energy: -178.377
Base-Backbone interact. energy: -0.421
local terms energy: -182.415637
where:
bonds (distance) C4'-P energy: -37.567
bonds (distance) P-C4' energy: -30.402
flat angles C4'-P-C4' energy: -35.556
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -55.466
Dist. restrs. and SS energy: 1.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -606.202654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.202654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.070390 (E_RNA)
where:
Base-Base interactions energy: -425.774
where: short stacking energy: -177.706
Base-Backbone interact. energy: -0.349
local terms energy: -181.947892
where:
bonds (distance) C4'-P energy: -35.781
bonds (distance) P-C4' energy: -39.325
flat angles C4'-P-C4' energy: -38.336
flat angles P-C4'-P energy: -21.303
tors. eta vs tors. theta energy: -47.203
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -745.536015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.536015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.415626 (E_RNA)
where:
Base-Base interactions energy: -541.153
where: short stacking energy: -201.738
Base-Backbone interact. energy: -0.553
local terms energy: -204.709198
where:
bonds (distance) C4'-P energy: -26.587
bonds (distance) P-C4' energy: -46.038
flat angles C4'-P-C4' energy: -42.196
flat angles P-C4'-P energy: -32.424
tors. eta vs tors. theta energy: -57.463
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: 2, replica: 1
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -701.635201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.635201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.009192 (E_RNA)
where:
Base-Base interactions energy: -509.799
where: short stacking energy: -213.501
Base-Backbone interact. energy: -0.098
local terms energy: -192.111940
where:
bonds (distance) C4'-P energy: -33.543
bonds (distance) P-C4' energy: -33.954
flat angles C4'-P-C4' energy: -34.613
flat angles P-C4'-P energy: -31.023
tors. eta vs tors. theta energy: -58.979
Dist. restrs. and SS energy: 0.374 (S_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: 458
Temperature: 1.000000
Total energy: -698.189481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.189481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.462472 (E_RNA)
where:
Base-Base interactions energy: -491.709
where: short stacking energy: -184.653
Base-Backbone interact. energy: -0.528
local terms energy: -206.224700
where:
bonds (distance) C4'-P energy: -33.109
bonds (distance) P-C4' energy: -39.549
flat angles C4'-P-C4' energy: -41.353
flat angles P-C4'-P energy: -32.790
tors. eta vs tors. theta energy: -59.423
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -682.357072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.357072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.427610 (E_RNA)
where:
Base-Base interactions energy: -483.379
where: short stacking energy: -199.783
Base-Backbone interact. energy: -0.051
local terms energy: -198.998157
where:
bonds (distance) C4'-P energy: -37.570
bonds (distance) P-C4' energy: -34.535
flat angles C4'-P-C4' energy: -42.315
flat angles P-C4'-P energy: -28.666
tors. eta vs tors. theta energy: -55.913
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -671.624607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.624607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.180661 (E_RNA)
where:
Base-Base interactions energy: -476.497
where: short stacking energy: -201.396
Base-Backbone interact. energy: -0.048
local terms energy: -195.635645
where:
bonds (distance) C4'-P energy: -37.318
bonds (distance) P-C4' energy: -35.187
flat angles C4'-P-C4' energy: -45.057
flat angles P-C4'-P energy: -25.976
tors. eta vs tors. theta energy: -52.098
Dist. restrs. and SS energy: 0.556 (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: 9
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -647.524816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.524816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.954183 (E_RNA)
where:
Base-Base interactions energy: -454.254
where: short stacking energy: -187.331
Base-Backbone interact. energy: 0.618
local terms energy: -194.318363
where:
bonds (distance) C4'-P energy: -36.859
bonds (distance) P-C4' energy: -32.911
flat angles C4'-P-C4' energy: -46.422
flat angles P-C4'-P energy: -28.162
tors. eta vs tors. theta energy: -49.964
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -639.180920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.180920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.528593 (E_RNA)
where:
Base-Base interactions energy: -466.726
where: short stacking energy: -190.902
Base-Backbone interact. energy: -2.651
local terms energy: -170.151956
where:
bonds (distance) C4'-P energy: -30.067
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -35.941
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -51.425
Dist. restrs. and SS energy: 0.348 (S_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: 458
Temperature: 1.250000
Total energy: -649.778266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.778266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.728651 (E_RNA)
where:
Base-Base interactions energy: -457.652
where: short stacking energy: -186.460
Base-Backbone interact. energy: 0.494
local terms energy: -193.570566
where:
bonds (distance) C4'-P energy: -37.919
bonds (distance) P-C4' energy: -36.016
flat angles C4'-P-C4' energy: -35.861
flat angles P-C4'-P energy: -32.018
tors. eta vs tors. theta energy: -51.757
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -626.698031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.698031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.961663 (E_RNA)
where:
Base-Base interactions energy: -436.629
where: short stacking energy: -178.496
Base-Backbone interact. energy: 0.707
local terms energy: -191.039515
where:
bonds (distance) C4'-P energy: -39.525
bonds (distance) P-C4' energy: -32.931
flat angles C4'-P-C4' energy: -43.657
flat angles P-C4'-P energy: -27.425
tors. eta vs tors. theta energy: -47.501
Dist. restrs. and SS energy: 0.264 (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: 4
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -593.685888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.685888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.452251 (E_RNA)
where:
Base-Base interactions energy: -422.446
where: short stacking energy: -172.749
Base-Backbone interact. energy: -0.300
local terms energy: -171.706372
where:
bonds (distance) C4'-P energy: -30.017
bonds (distance) P-C4' energy: -30.062
flat angles C4'-P-C4' energy: -35.061
flat angles P-C4'-P energy: -30.455
tors. eta vs tors. theta energy: -46.111
Dist. restrs. and SS energy: 0.766 (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: 3
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -750.147849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.147849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.404117 (E_RNA)
where:
Base-Base interactions energy: -544.238
where: short stacking energy: -212.712
Base-Backbone interact. energy: 2.406
local terms energy: -209.571752
where:
bonds (distance) C4'-P energy: -33.664
bonds (distance) P-C4' energy: -41.399
flat angles C4'-P-C4' energy: -44.414
flat angles P-C4'-P energy: -31.970
tors. eta vs tors. theta energy: -58.125
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: 2, replica: 1
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -708.546215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.546215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.677083 (E_RNA)
where:
Base-Base interactions energy: -503.394
where: short stacking energy: -215.247
Base-Backbone interact. energy: -0.225
local terms energy: -205.058029
where:
bonds (distance) C4'-P energy: -30.211
bonds (distance) P-C4' energy: -42.839
flat angles C4'-P-C4' energy: -44.237
flat angles P-C4'-P energy: -34.736
tors. eta vs tors. theta energy: -53.035
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -690.236254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.236254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.403253 (E_RNA)
where:
Base-Base interactions energy: -484.750
where: short stacking energy: -197.486
Base-Backbone interact. energy: -0.168
local terms energy: -205.485951
where:
bonds (distance) C4'-P energy: -37.206
bonds (distance) P-C4' energy: -38.579
flat angles C4'-P-C4' energy: -39.931
flat angles P-C4'-P energy: -31.832
tors. eta vs tors. theta energy: -57.939
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -673.445039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.445039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.964393 (E_RNA)
where:
Base-Base interactions energy: -486.468
where: short stacking energy: -207.768
Base-Backbone interact. energy: -0.807
local terms energy: -186.689986
where:
bonds (distance) C4'-P energy: -31.092
bonds (distance) P-C4' energy: -31.485
flat angles C4'-P-C4' energy: -42.148
flat angles P-C4'-P energy: -26.215
tors. eta vs tors. theta energy: -55.750
Dist. restrs. and SS energy: 0.519 (S_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: 459
Temperature: 1.100000
Total energy: -684.558169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.558169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.375114 (E_RNA)
where:
Base-Base interactions energy: -490.491
where: short stacking energy: -210.327
Base-Backbone interact. energy: 0.493
local terms energy: -195.377445
where:
bonds (distance) C4'-P energy: -35.516
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -43.649
flat angles P-C4'-P energy: -30.483
tors. eta vs tors. theta energy: -57.331
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -645.603813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.603813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.825046 (E_RNA)
where:
Base-Base interactions energy: -473.759
where: short stacking energy: -184.432
Base-Backbone interact. energy: -0.210
local terms energy: -171.856590
where:
bonds (distance) C4'-P energy: -16.672
bonds (distance) P-C4' energy: -40.146
flat angles C4'-P-C4' energy: -33.910
flat angles P-C4'-P energy: -32.038
tors. eta vs tors. theta energy: -49.091
Dist. restrs. and SS energy: 0.221 (S_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: 459
Temperature: 1.200000
Total energy: -630.856427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.856427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.530606 (E_RNA)
where:
Base-Base interactions energy: -456.113
where: short stacking energy: -182.391
Base-Backbone interact. energy: -0.676
local terms energy: -174.741742
where:
bonds (distance) C4'-P energy: -30.996
bonds (distance) P-C4' energy: -35.725
flat angles C4'-P-C4' energy: -34.219
flat angles P-C4'-P energy: -27.999
tors. eta vs tors. theta energy: -45.804
Dist. restrs. and SS energy: 0.674 (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: 10
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -632.651104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.651104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.983781 (E_RNA)
where:
Base-Base interactions energy: -458.571
where: short stacking energy: -193.786
Base-Backbone interact. energy: -0.257
local terms energy: -174.155252
where:
bonds (distance) C4'-P energy: -26.297
bonds (distance) P-C4' energy: -30.705
flat angles C4'-P-C4' energy: -39.184
flat angles P-C4'-P energy: -25.769
tors. eta vs tors. theta energy: -52.200
Dist. restrs. and SS energy: 0.333 (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: 7
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -608.827617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.827617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.176994 (E_RNA)
where:
Base-Base interactions energy: -436.096
where: short stacking energy: -182.519
Base-Backbone interact. energy: 0.761
local terms energy: -174.842028
where:
bonds (distance) C4'-P energy: -30.624
bonds (distance) P-C4' energy: -28.297
flat angles C4'-P-C4' energy: -42.253
flat angles P-C4'-P energy: -24.663
tors. eta vs tors. theta energy: -49.004
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -600.106589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.106589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.368044 (E_RNA)
where:
Base-Base interactions energy: -435.188
where: short stacking energy: -176.513
Base-Backbone interact. energy: -1.331
local terms energy: -163.848580
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -33.772
flat angles C4'-P-C4' energy: -26.576
flat angles P-C4'-P energy: -25.655
tors. eta vs tors. theta energy: -52.121
Dist. restrs. and SS energy: 0.261 (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: 3
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -742.015170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.015170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.394801 (E_RNA)
where:
Base-Base interactions energy: -525.233
where: short stacking energy: -207.023
Base-Backbone interact. energy: -1.478
local terms energy: -215.683268
where:
bonds (distance) C4'-P energy: -34.677
bonds (distance) P-C4' energy: -42.758
flat angles C4'-P-C4' energy: -46.857
flat angles P-C4'-P energy: -35.017
tors. eta vs tors. theta energy: -56.375
Dist. restrs. and SS energy: 0.380 (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: 1
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -694.468462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.468462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.864447 (E_RNA)
where:
Base-Base interactions energy: -489.255
where: short stacking energy: -203.957
Base-Backbone interact. energy: -0.421
local terms energy: -205.188541
where:
bonds (distance) C4'-P energy: -39.070
bonds (distance) P-C4' energy: -41.147
flat angles C4'-P-C4' energy: -40.844
flat angles P-C4'-P energy: -31.457
tors. eta vs tors. theta energy: -52.670
Dist. restrs. and SS energy: 0.396 (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: 5
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -699.305263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.305263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.572274 (E_RNA)
where:
Base-Base interactions energy: -491.305
where: short stacking energy: -213.992
Base-Backbone interact. energy: -0.268
local terms energy: -207.999075
where:
bonds (distance) C4'-P energy: -39.693
bonds (distance) P-C4' energy: -41.377
flat angles C4'-P-C4' energy: -39.977
flat angles P-C4'-P energy: -26.183
tors. eta vs tors. theta energy: -60.769
Dist. restrs. and SS energy: 0.267 (S_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: 460
Temperature: 1.050000
Total energy: -682.626135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.626135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.816471 (E_RNA)
where:
Base-Base interactions energy: -485.442
where: short stacking energy: -199.683
Base-Backbone interact. energy: -0.673
local terms energy: -196.701080
where:
bonds (distance) C4'-P energy: -43.268
bonds (distance) P-C4' energy: -34.694
flat angles C4'-P-C4' energy: -41.969
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -54.901
Dist. restrs. and SS energy: 0.190 (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: 2
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -645.223495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.223495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.330313 (E_RNA)
where:
Base-Base interactions energy: -470.949
where: short stacking energy: -195.038
Base-Backbone interact. energy: -0.211
local terms energy: -174.170183
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -43.984
flat angles P-C4'-P energy: -23.019
tors. eta vs tors. theta energy: -53.543
Dist. restrs. and SS energy: 0.107 (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: 460
Temperature: 1.150000
Total energy: -655.435460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.435460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.860615 (E_RNA)
where:
Base-Base interactions energy: -465.302
where: short stacking energy: -190.210
Base-Backbone interact. energy: -0.815
local terms energy: -189.743359
where:
bonds (distance) C4'-P energy: -39.674
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -43.383
flat angles P-C4'-P energy: -27.364
tors. eta vs tors. theta energy: -49.868
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -639.356346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.356346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.148853 (E_RNA)
where:
Base-Base interactions energy: -452.692
where: short stacking energy: -187.808
Base-Backbone interact. energy: -1.456
local terms energy: -186.001035
where:
bonds (distance) C4'-P energy: -30.117
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -45.982
flat angles P-C4'-P energy: -30.200
tors. eta vs tors. theta energy: -51.615
Dist. restrs. and SS energy: 0.793 (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: 10
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -627.130062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.130062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.470079 (E_RNA)
where:
Base-Base interactions energy: -440.760
where: short stacking energy: -180.628
Base-Backbone interact. energy: -0.464
local terms energy: -186.246080
where:
bonds (distance) C4'-P energy: -32.750
bonds (distance) P-C4' energy: -32.744
flat angles C4'-P-C4' energy: -37.033
flat angles P-C4'-P energy: -30.333
tors. eta vs tors. theta energy: -53.386
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -644.217929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.217929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.574627 (E_RNA)
where:
Base-Base interactions energy: -463.682
where: short stacking energy: -186.324
Base-Backbone interact. energy: 0.368
local terms energy: -181.261357
where:
bonds (distance) C4'-P energy: -21.362
bonds (distance) P-C4' energy: -37.569
flat angles C4'-P-C4' energy: -39.249
flat angles P-C4'-P energy: -29.284
tors. eta vs tors. theta energy: -53.797
Dist. restrs. and SS energy: 0.357 (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: 4
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -601.583263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.583263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.927707 (E_RNA)
where:
Base-Base interactions energy: -441.361
where: short stacking energy: -177.770
Base-Backbone interact. energy: -0.435
local terms energy: -160.131379
where:
bonds (distance) C4'-P energy: -33.086
bonds (distance) P-C4' energy: -25.182
flat angles C4'-P-C4' energy: -30.894
flat angles P-C4'-P energy: -22.479
tors. eta vs tors. theta energy: -48.491
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -753.069933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.069933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.442743 (E_RNA)
where:
Base-Base interactions energy: -543.848
where: short stacking energy: -222.741
Base-Backbone interact. energy: -0.610
local terms energy: -208.984100
where:
bonds (distance) C4'-P energy: -36.119
bonds (distance) P-C4' energy: -39.792
flat angles C4'-P-C4' energy: -39.955
flat angles P-C4'-P energy: -35.517
tors. eta vs tors. theta energy: -57.602
Dist. restrs. and SS energy: 0.373 (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: 461
Temperature: 0.950000
Total energy: -690.989212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.989212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.320411 (E_RNA)
where:
Base-Base interactions energy: -483.836
where: short stacking energy: -214.913
Base-Backbone interact. energy: 0.280
local terms energy: -207.764547
where:
bonds (distance) C4'-P energy: -38.801
bonds (distance) P-C4' energy: -38.678
flat angles C4'-P-C4' energy: -44.564
flat angles P-C4'-P energy: -29.539
tors. eta vs tors. theta energy: -56.183
Dist. restrs. and SS energy: 0.331 (S_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: 461
Temperature: 1.000000
Total energy: -686.954958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.954958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.474999 (E_RNA)
where:
Base-Base interactions energy: -485.128
where: short stacking energy: -203.062
Base-Backbone interact. energy: -1.196
local terms energy: -201.151655
where:
bonds (distance) C4'-P energy: -34.624
bonds (distance) P-C4' energy: -40.896
flat angles C4'-P-C4' energy: -39.979
flat angles P-C4'-P energy: -29.050
tors. eta vs tors. theta energy: -56.603
Dist. restrs. and SS energy: 0.520 (S_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: 461
Temperature: 1.050000
Total energy: -685.894147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.894147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.271134 (E_RNA)
where:
Base-Base interactions energy: -487.525
where: short stacking energy: -204.464
Base-Backbone interact. energy: -0.271
local terms energy: -198.475235
where:
bonds (distance) C4'-P energy: -35.765
bonds (distance) P-C4' energy: -37.939
flat angles C4'-P-C4' energy: -39.982
flat angles P-C4'-P energy: -28.436
tors. eta vs tors. theta energy: -56.354
Dist. restrs. and SS energy: 0.377 (S_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: -653.676186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.676186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.786268 (E_RNA)
where:
Base-Base interactions energy: -468.812
where: short stacking energy: -195.074
Base-Backbone interact. energy: -0.642
local terms energy: -184.332480
where:
bonds (distance) C4'-P energy: -34.010
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -43.170
flat angles P-C4'-P energy: -28.301
tors. eta vs tors. theta energy: -47.544
Dist. restrs. and SS energy: 0.110 (S_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: 461
Temperature: 1.150000
Total energy: -655.566139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.566139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.086577 (E_RNA)
where:
Base-Base interactions energy: -469.104
where: short stacking energy: -200.142
Base-Backbone interact. energy: 1.132
local terms energy: -188.114408
where:
bonds (distance) C4'-P energy: -29.491
bonds (distance) P-C4' energy: -34.969
flat angles C4'-P-C4' energy: -40.585
flat angles P-C4'-P energy: -30.101
tors. eta vs tors. theta energy: -52.968
Dist. restrs. and SS energy: 0.520 (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: 6
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -645.239273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.239273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.506984 (E_RNA)
where:
Base-Base interactions energy: -460.841
where: short stacking energy: -185.490
Base-Backbone interact. energy: 0.041
local terms energy: -184.706206
where:
bonds (distance) C4'-P energy: -32.021
bonds (distance) P-C4' energy: -34.695
flat angles C4'-P-C4' energy: -40.424
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -54.559
Dist. restrs. and SS energy: 0.268 (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: 7
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -620.562093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.562093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.772641 (E_RNA)
where:
Base-Base interactions energy: -449.710
where: short stacking energy: -176.218
Base-Backbone interact. energy: 3.296
local terms energy: -174.358502
where:
bonds (distance) C4'-P energy: -29.169
bonds (distance) P-C4' energy: -33.238
flat angles C4'-P-C4' energy: -35.710
flat angles P-C4'-P energy: -28.022
tors. eta vs tors. theta energy: -48.220
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -618.325651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.325651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.215205 (E_RNA)
where:
Base-Base interactions energy: -445.458
where: short stacking energy: -175.639
Base-Backbone interact. energy: -1.223
local terms energy: -173.534005
where:
bonds (distance) C4'-P energy: -35.258
bonds (distance) P-C4' energy: -25.482
flat angles C4'-P-C4' energy: -38.112
flat angles P-C4'-P energy: -26.035
tors. eta vs tors. theta energy: -48.648
Dist. restrs. and SS energy: 1.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -597.883415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.883415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.504856 (E_RNA)
where:
Base-Base interactions energy: -437.116
where: short stacking energy: -176.051
Base-Backbone interact. energy: -0.384
local terms energy: -161.004832
where:
bonds (distance) C4'-P energy: -32.370
bonds (distance) P-C4' energy: -23.644
flat angles C4'-P-C4' energy: -39.353
flat angles P-C4'-P energy: -17.603
tors. eta vs tors. theta energy: -48.034
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -747.333108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.333108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.460963 (E_RNA)
where:
Base-Base interactions energy: -540.203
where: short stacking energy: -219.725
Base-Backbone interact. energy: -1.261
local terms energy: -205.996943
where:
bonds (distance) C4'-P energy: -42.969
bonds (distance) P-C4' energy: -30.057
flat angles C4'-P-C4' energy: -46.184
flat angles P-C4'-P energy: -30.537
tors. eta vs tors. theta energy: -56.249
Dist. restrs. and SS energy: 0.128 (S_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: 462
Temperature: 0.950000
Total energy: -698.834913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.834913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.094064 (E_RNA)
where:
Base-Base interactions energy: -493.826
where: short stacking energy: -207.165
Base-Backbone interact. energy: 0.651
local terms energy: -205.919423
where:
bonds (distance) C4'-P energy: -32.166
bonds (distance) P-C4' energy: -42.186
flat angles C4'-P-C4' energy: -45.581
flat angles P-C4'-P energy: -29.039
tors. eta vs tors. theta energy: -56.947
Dist. restrs. and SS energy: 0.259 (S_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: 462
Temperature: 1.000000
Total energy: -675.998382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.998382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.349647 (E_RNA)
where:
Base-Base interactions energy: -485.748
where: short stacking energy: -202.997
Base-Backbone interact. energy: -0.160
local terms energy: -190.442308
where:
bonds (distance) C4'-P energy: -35.689
bonds (distance) P-C4' energy: -34.396
flat angles C4'-P-C4' energy: -38.031
flat angles P-C4'-P energy: -29.497
tors. eta vs tors. theta energy: -52.830
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -677.865740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.865740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.095404 (E_RNA)
where:
Base-Base interactions energy: -494.619
where: short stacking energy: -196.607
Base-Backbone interact. energy: 1.722
local terms energy: -185.197726
where:
bonds (distance) C4'-P energy: -34.335
bonds (distance) P-C4' energy: -34.422
flat angles C4'-P-C4' energy: -38.763
flat angles P-C4'-P energy: -27.990
tors. eta vs tors. theta energy: -49.688
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -648.583765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.583765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.239423 (E_RNA)
where:
Base-Base interactions energy: -450.217
where: short stacking energy: -186.058
Base-Backbone interact. energy: -0.168
local terms energy: -198.854439
where:
bonds (distance) C4'-P energy: -31.655
bonds (distance) P-C4' energy: -40.047
flat angles C4'-P-C4' energy: -44.118
flat angles P-C4'-P energy: -29.056
tors. eta vs tors. theta energy: -53.979
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -647.048156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.048156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.894495 (E_RNA)
where:
Base-Base interactions energy: -456.966
where: short stacking energy: -198.508
Base-Backbone interact. energy: -0.098
local terms energy: -190.829999
where:
bonds (distance) C4'-P energy: -32.354
bonds (distance) P-C4' energy: -35.794
flat angles C4'-P-C4' energy: -40.166
flat angles P-C4'-P energy: -29.602
tors. eta vs tors. theta energy: -52.914
Dist. restrs. and SS energy: 0.846 (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: 7
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -639.950463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.950463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.600820 (E_RNA)
where:
Base-Base interactions energy: -456.489
where: short stacking energy: -188.645
Base-Backbone interact. energy: 0.992
local terms energy: -185.104381
where:
bonds (distance) C4'-P energy: -28.618
bonds (distance) P-C4' energy: -28.313
flat angles C4'-P-C4' energy: -45.508
flat angles P-C4'-P energy: -26.838
tors. eta vs tors. theta energy: -55.827
Dist. restrs. and SS energy: 0.650 (S_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: -628.442819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.442819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.752808 (E_RNA)
where:
Base-Base interactions energy: -459.940
where: short stacking energy: -181.778
Base-Backbone interact. energy: -1.230
local terms energy: -167.583325
where:
bonds (distance) C4'-P energy: -28.245
bonds (distance) P-C4' energy: -37.260
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -49.377
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -623.234950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.234950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.669352 (E_RNA)
where:
Base-Base interactions energy: -438.941
where: short stacking energy: -174.059
Base-Backbone interact. energy: -0.636
local terms energy: -184.092329
where:
bonds (distance) C4'-P energy: -30.740
bonds (distance) P-C4' energy: -39.119
flat angles C4'-P-C4' energy: -40.442
flat angles P-C4'-P energy: -25.113
tors. eta vs tors. theta energy: -48.678
Dist. restrs. and SS energy: 0.434 (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: 10
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -602.417868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.417868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.481814 (E_RNA)
where:
Base-Base interactions energy: -440.552
where: short stacking energy: -175.418
Base-Backbone interact. energy: -0.247
local terms energy: -162.682877
where:
bonds (distance) C4'-P energy: -25.057
bonds (distance) P-C4' energy: -31.232
flat angles C4'-P-C4' energy: -36.230
flat angles P-C4'-P energy: -25.691
tors. eta vs tors. theta energy: -44.473
Dist. restrs. and SS energy: 1.064 (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: 3
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -750.148300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.148300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.347187 (E_RNA)
where:
Base-Base interactions energy: -537.515
where: short stacking energy: -218.338
Base-Backbone interact. energy: -0.689
local terms energy: -212.142848
where:
bonds (distance) C4'-P energy: -43.971
bonds (distance) P-C4' energy: -37.417
flat angles C4'-P-C4' energy: -40.020
flat angles P-C4'-P energy: -29.672
tors. eta vs tors. theta energy: -61.063
Dist. restrs. and SS energy: 0.199 (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: 1
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -701.152318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.152318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.348343 (E_RNA)
where:
Base-Base interactions energy: -508.350
where: short stacking energy: -222.273
Base-Backbone interact. energy: 0.490
local terms energy: -193.488815
where:
bonds (distance) C4'-P energy: -35.457
bonds (distance) P-C4' energy: -33.064
flat angles C4'-P-C4' energy: -44.777
flat angles P-C4'-P energy: -19.458
tors. eta vs tors. theta energy: -60.732
Dist. restrs. and SS energy: 0.196 (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: 5
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -685.188704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.188704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.394623 (E_RNA)
where:
Base-Base interactions energy: -473.685
where: short stacking energy: -191.230
Base-Backbone interact. energy: -0.108
local terms energy: -211.601724
where:
bonds (distance) C4'-P energy: -40.564
bonds (distance) P-C4' energy: -36.581
flat angles C4'-P-C4' energy: -39.779
flat angles P-C4'-P energy: -34.750
tors. eta vs tors. theta energy: -59.927
Dist. restrs. and SS energy: 0.206 (S_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: 463
Temperature: 1.050000
Total energy: -666.970338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.970338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.588993 (E_RNA)
where:
Base-Base interactions energy: -479.369
where: short stacking energy: -200.935
Base-Backbone interact. energy: -0.612
local terms energy: -187.608502
where:
bonds (distance) C4'-P energy: -31.946
bonds (distance) P-C4' energy: -32.739
flat angles C4'-P-C4' energy: -43.996
flat angles P-C4'-P energy: -25.928
tors. eta vs tors. theta energy: -52.999
Dist. restrs. and SS energy: 0.619 (S_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: -669.535701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.535701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.894396 (E_RNA)
where:
Base-Base interactions energy: -473.116
where: short stacking energy: -193.993
Base-Backbone interact. energy: -0.528
local terms energy: -196.250978
where:
bonds (distance) C4'-P energy: -40.843
bonds (distance) P-C4' energy: -32.985
flat angles C4'-P-C4' energy: -44.107
flat angles P-C4'-P energy: -23.996
tors. eta vs tors. theta energy: -54.321
Dist. restrs. and SS energy: 0.359 (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: 7
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -653.701781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.701781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.838111 (E_RNA)
where:
Base-Base interactions energy: -465.739
where: short stacking energy: -195.212
Base-Backbone interact. energy: -0.540
local terms energy: -187.559044
where:
bonds (distance) C4'-P energy: -29.481
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -44.103
flat angles P-C4'-P energy: -28.403
tors. eta vs tors. theta energy: -57.913
Dist. restrs. and SS energy: 0.136 (S_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: 463
Temperature: 1.200000
Total energy: -629.768186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.768186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.572947 (E_RNA)
where:
Base-Base interactions energy: -459.143
where: short stacking energy: -182.132
Base-Backbone interact. energy: -0.410
local terms energy: -171.019641
where:
bonds (distance) C4'-P energy: -33.265
bonds (distance) P-C4' energy: -21.486
flat angles C4'-P-C4' energy: -38.990
flat angles P-C4'-P energy: -27.770
tors. eta vs tors. theta energy: -49.508
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -618.312580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.312580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.073752 (E_RNA)
where:
Base-Base interactions energy: -447.220
where: short stacking energy: -173.632
Base-Backbone interact. energy: 2.639
local terms energy: -174.492765
where:
bonds (distance) C4'-P energy: -23.340
bonds (distance) P-C4' energy: -39.023
flat angles C4'-P-C4' energy: -34.616
flat angles P-C4'-P energy: -25.924
tors. eta vs tors. theta energy: -51.590
Dist. restrs. and SS energy: 0.761 (S_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: 463
Temperature: 1.300000
Total energy: -613.099819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.099819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.356373 (E_RNA)
where:
Base-Base interactions energy: -430.164
where: short stacking energy: -172.734
Base-Backbone interact. energy: -0.513
local terms energy: -182.679295
where:
bonds (distance) C4'-P energy: -32.056
bonds (distance) P-C4' energy: -37.922
flat angles C4'-P-C4' energy: -37.563
flat angles P-C4'-P energy: -23.891
tors. eta vs tors. theta energy: -51.247
Dist. restrs. and SS energy: 0.257 (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: 10
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -606.236228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.236228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.389250 (E_RNA)
where:
Base-Base interactions energy: -441.154
where: short stacking energy: -177.274
Base-Backbone interact. energy: -0.276
local terms energy: -165.959728
where:
bonds (distance) C4'-P energy: -24.530
bonds (distance) P-C4' energy: -30.524
flat angles C4'-P-C4' energy: -39.835
flat angles P-C4'-P energy: -21.284
tors. eta vs tors. theta energy: -49.786
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: 1, replica: 3
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -748.389798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.389798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.546640 (E_RNA)
where:
Base-Base interactions energy: -553.463
where: short stacking energy: -211.652
Base-Backbone interact. energy: -0.529
local terms energy: -194.554762
where:
bonds (distance) C4'-P energy: -32.951
bonds (distance) P-C4' energy: -34.631
flat angles C4'-P-C4' energy: -40.913
flat angles P-C4'-P energy: -30.359
tors. eta vs tors. theta energy: -55.700
Dist. restrs. and SS energy: 0.157 (S_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: 464
Temperature: 0.950000
Total energy: -690.336007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.336007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.664651 (E_RNA)
where:
Base-Base interactions energy: -488.527
where: short stacking energy: -204.664
Base-Backbone interact. energy: -1.207
local terms energy: -200.929959
where:
bonds (distance) C4'-P energy: -38.221
bonds (distance) P-C4' energy: -36.862
flat angles C4'-P-C4' energy: -42.979
flat angles P-C4'-P energy: -27.481
tors. eta vs tors. theta energy: -55.387
Dist. restrs. and SS energy: 0.329 (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: 5
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -694.868350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.868350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.006023 (E_RNA)
where:
Base-Base interactions energy: -501.544
where: short stacking energy: -206.689
Base-Backbone interact. energy: -0.069
local terms energy: -193.393143
where:
bonds (distance) C4'-P energy: -36.695
bonds (distance) P-C4' energy: -34.147
flat angles C4'-P-C4' energy: -37.588
flat angles P-C4'-P energy: -27.307
tors. eta vs tors. theta energy: -57.655
Dist. restrs. and SS energy: 0.138 (S_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: 464
Temperature: 1.050000
Total energy: -661.222617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.222617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.535173 (E_RNA)
where:
Base-Base interactions energy: -478.326
where: short stacking energy: -196.451
Base-Backbone interact. energy: -0.457
local terms energy: -182.752379
where:
bonds (distance) C4'-P energy: -38.044
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -36.397
flat angles P-C4'-P energy: -28.229
tors. eta vs tors. theta energy: -51.736
Dist. restrs. and SS energy: 0.313 (S_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: -668.737418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.737418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.156914 (E_RNA)
where:
Base-Base interactions energy: -475.766
where: short stacking energy: -198.303
Base-Backbone interact. energy: -0.422
local terms energy: -192.969008
where:
bonds (distance) C4'-P energy: -34.817
bonds (distance) P-C4' energy: -39.069
flat angles C4'-P-C4' energy: -35.914
flat angles P-C4'-P energy: -30.322
tors. eta vs tors. theta energy: -52.847
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -649.596215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.596215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.847469 (E_RNA)
where:
Base-Base interactions energy: -464.199
where: short stacking energy: -186.643
Base-Backbone interact. energy: -0.111
local terms energy: -185.536835
where:
bonds (distance) C4'-P energy: -33.860
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -40.864
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -55.813
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -641.482797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.482797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.038879 (E_RNA)
where:
Base-Base interactions energy: -463.474
where: short stacking energy: -195.862
Base-Backbone interact. energy: 1.106
local terms energy: -179.671012
where:
bonds (distance) C4'-P energy: -35.281
bonds (distance) P-C4' energy: -33.372
flat angles C4'-P-C4' energy: -38.224
flat angles P-C4'-P energy: -20.823
tors. eta vs tors. theta energy: -51.972
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -634.477281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.477281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.101097 (E_RNA)
where:
Base-Base interactions energy: -442.486
where: short stacking energy: -187.774
Base-Backbone interact. energy: -0.966
local terms energy: -191.648728
where:
bonds (distance) C4'-P energy: -31.827
bonds (distance) P-C4' energy: -35.138
flat angles C4'-P-C4' energy: -41.645
flat angles P-C4'-P energy: -30.329
tors. eta vs tors. theta energy: -52.710
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: 9, replica: 10
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -613.696275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.696275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.956300 (E_RNA)
where:
Base-Base interactions energy: -436.056
where: short stacking energy: -177.428
Base-Backbone interact. energy: -0.433
local terms energy: -177.467360
where:
bonds (distance) C4'-P energy: -29.532
bonds (distance) P-C4' energy: -42.364
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -28.248
tors. eta vs tors. theta energy: -45.916
Dist. restrs. and SS energy: 0.260 (S_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: 464
Temperature: 1.350000
Total energy: -586.410433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.410433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.847649 (E_RNA)
where:
Base-Base interactions energy: -425.000
where: short stacking energy: -167.513
Base-Backbone interact. energy: 0.291
local terms energy: -162.139033
where:
bonds (distance) C4'-P energy: -28.784
bonds (distance) P-C4' energy: -24.774
flat angles C4'-P-C4' energy: -42.165
flat angles P-C4'-P energy: -16.041
tors. eta vs tors. theta energy: -50.374
Dist. restrs. and SS energy: 0.437 (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: 3
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -743.705374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.705374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.025406 (E_RNA)
where:
Base-Base interactions energy: -535.861
where: short stacking energy: -214.137
Base-Backbone interact. energy: -0.991
local terms energy: -207.173161
where:
bonds (distance) C4'-P energy: -31.622
bonds (distance) P-C4' energy: -36.366
flat angles C4'-P-C4' energy: -42.763
flat angles P-C4'-P energy: -35.289
tors. eta vs tors. theta energy: -61.133
Dist. restrs. and SS energy: 0.320 (S_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: 465
Temperature: 0.950000
Total energy: -695.660485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.660485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.941629 (E_RNA)
where:
Base-Base interactions energy: -495.758
where: short stacking energy: -212.939
Base-Backbone interact. energy: -0.487
local terms energy: -199.696308
where:
bonds (distance) C4'-P energy: -32.406
bonds (distance) P-C4' energy: -37.151
flat angles C4'-P-C4' energy: -45.719
flat angles P-C4'-P energy: -24.799
tors. eta vs tors. theta energy: -59.621
Dist. restrs. and SS energy: 0.281 (S_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: 465
Temperature: 1.000000
Total energy: -689.157799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.157799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.536120 (E_RNA)
where:
Base-Base interactions energy: -486.544
where: short stacking energy: -200.661
Base-Backbone interact. energy: -0.214
local terms energy: -202.778139
where:
bonds (distance) C4'-P energy: -30.772
bonds (distance) P-C4' energy: -38.166
flat angles C4'-P-C4' energy: -41.684
flat angles P-C4'-P energy: -33.117
tors. eta vs tors. theta energy: -59.039
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -663.486604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.486604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.572558 (E_RNA)
where:
Base-Base interactions energy: -480.021
where: short stacking energy: -192.377
Base-Backbone interact. energy: -0.369
local terms energy: -183.182770
where:
bonds (distance) C4'-P energy: -31.382
bonds (distance) P-C4' energy: -31.102
flat angles C4'-P-C4' energy: -40.886
flat angles P-C4'-P energy: -30.242
tors. eta vs tors. theta energy: -49.570
Dist. restrs. and SS energy: 0.086 (S_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: 465
Temperature: 1.100000
Total energy: -660.087840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.087840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.947763 (E_RNA)
where:
Base-Base interactions energy: -465.598
where: short stacking energy: -195.084
Base-Backbone interact. energy: -1.016
local terms energy: -194.334077
where:
bonds (distance) C4'-P energy: -24.273
bonds (distance) P-C4' energy: -41.030
flat angles C4'-P-C4' energy: -43.313
flat angles P-C4'-P energy: -30.060
tors. eta vs tors. theta energy: -55.658
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -653.047070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.047070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.297971 (E_RNA)
where:
Base-Base interactions energy: -468.347
where: short stacking energy: -184.778
Base-Backbone interact. energy: -0.043
local terms energy: -184.908451
where:
bonds (distance) C4'-P energy: -34.319
bonds (distance) P-C4' energy: -35.605
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -28.474
tors. eta vs tors. theta energy: -54.328
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -626.548034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.548034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.303088 (E_RNA)
where:
Base-Base interactions energy: -446.793
where: short stacking energy: -181.509
Base-Backbone interact. energy: 0.280
local terms energy: -180.789944
where:
bonds (distance) C4'-P energy: -31.374
bonds (distance) P-C4' energy: -37.345
flat angles C4'-P-C4' energy: -42.487
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -44.633
Dist. restrs. and SS energy: 0.755 (S_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: 465
Temperature: 1.250000
Total energy: -634.988637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.988637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.950337 (E_RNA)
where:
Base-Base interactions energy: -444.512
where: short stacking energy: -190.830
Base-Backbone interact. energy: -0.088
local terms energy: -191.351068
where:
bonds (distance) C4'-P energy: -32.179
bonds (distance) P-C4' energy: -38.563
flat angles C4'-P-C4' energy: -36.317
flat angles P-C4'-P energy: -29.967
tors. eta vs tors. theta energy: -54.325
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -605.020746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.020746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.979644 (E_RNA)
where:
Base-Base interactions energy: -425.459
where: short stacking energy: -176.440
Base-Backbone interact. energy: -0.058
local terms energy: -180.462942
where:
bonds (distance) C4'-P energy: -30.031
bonds (distance) P-C4' energy: -36.489
flat angles C4'-P-C4' energy: -36.916
flat angles P-C4'-P energy: -24.125
tors. eta vs tors. theta energy: -52.902
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -597.910280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.910280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.475900 (E_RNA)
where:
Base-Base interactions energy: -425.792
where: short stacking energy: -173.231
Base-Backbone interact. energy: 0.175
local terms energy: -172.859364
where:
bonds (distance) C4'-P energy: -28.786
bonds (distance) P-C4' energy: -38.978
flat angles C4'-P-C4' energy: -35.607
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -46.037
Dist. restrs. and SS energy: 0.566 (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: 3
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -748.119745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.119745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.397817 (E_RNA)
where:
Base-Base interactions energy: -539.413
where: short stacking energy: -207.629
Base-Backbone interact. energy: -1.312
local terms energy: -207.672397
where:
bonds (distance) C4'-P energy: -35.673
bonds (distance) P-C4' energy: -41.214
flat angles C4'-P-C4' energy: -44.084
flat angles P-C4'-P energy: -30.753
tors. eta vs tors. theta energy: -55.948
Dist. restrs. and SS energy: 0.278 (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: 5
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -707.490107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.490107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.843337 (E_RNA)
where:
Base-Base interactions energy: -498.228
where: short stacking energy: -218.432
Base-Backbone interact. energy: -0.227
local terms energy: -209.388280
where:
bonds (distance) C4'-P energy: -38.491
bonds (distance) P-C4' energy: -38.255
flat angles C4'-P-C4' energy: -43.622
flat angles P-C4'-P energy: -28.863
tors. eta vs tors. theta energy: -60.157
Dist. restrs. and SS energy: 0.353 (S_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: 466
Temperature: 1.000000
Total energy: -685.161167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.161167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.494975 (E_RNA)
where:
Base-Base interactions energy: -488.176
where: short stacking energy: -203.043
Base-Backbone interact. energy: -0.882
local terms energy: -196.436871
where:
bonds (distance) C4'-P energy: -35.964
bonds (distance) P-C4' energy: -35.982
flat angles C4'-P-C4' energy: -40.455
flat angles P-C4'-P energy: -28.026
tors. eta vs tors. theta energy: -56.010
Dist. restrs. and SS energy: 0.334 (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: 466
Temperature: 1.050000
Total energy: -667.965623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.965623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.234618 (E_RNA)
where:
Base-Base interactions energy: -477.594
where: short stacking energy: -196.158
Base-Backbone interact. energy: -1.543
local terms energy: -189.098249
where:
bonds (distance) C4'-P energy: -35.804
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -39.359
flat angles P-C4'-P energy: -32.058
tors. eta vs tors. theta energy: -53.664
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -672.456835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.456835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.945070 (E_RNA)
where:
Base-Base interactions energy: -478.653
where: short stacking energy: -209.348
Base-Backbone interact. energy: -0.024
local terms energy: -194.268323
where:
bonds (distance) C4'-P energy: -33.870
bonds (distance) P-C4' energy: -34.715
flat angles C4'-P-C4' energy: -38.987
flat angles P-C4'-P energy: -29.161
tors. eta vs tors. theta energy: -57.536
Dist. restrs. and SS energy: 0.488 (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: 8
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -645.870951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.870951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.233037 (E_RNA)
where:
Base-Base interactions energy: -460.039
where: short stacking energy: -182.799
Base-Backbone interact. energy: -1.420
local terms energy: -184.773277
where:
bonds (distance) C4'-P energy: -33.311
bonds (distance) P-C4' energy: -30.677
flat angles C4'-P-C4' energy: -37.377
flat angles P-C4'-P energy: -29.610
tors. eta vs tors. theta energy: -53.800
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -663.089847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.089847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.137128 (E_RNA)
where:
Base-Base interactions energy: -476.023
where: short stacking energy: -192.021
Base-Backbone interact. energy: -0.047
local terms energy: -188.067437
where:
bonds (distance) C4'-P energy: -30.215
bonds (distance) P-C4' energy: -27.106
flat angles C4'-P-C4' energy: -44.169
flat angles P-C4'-P energy: -27.821
tors. eta vs tors. theta energy: -58.756
Dist. restrs. and SS energy: 1.047 (S_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: 466
Temperature: 1.250000
Total energy: -622.434063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.434063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.955872 (E_RNA)
where:
Base-Base interactions energy: -445.075
where: short stacking energy: -175.416
Base-Backbone interact. energy: 0.156
local terms energy: -178.037007
where:
bonds (distance) C4'-P energy: -30.118
bonds (distance) P-C4' energy: -33.603
flat angles C4'-P-C4' energy: -36.453
flat angles P-C4'-P energy: -26.133
tors. eta vs tors. theta energy: -51.730
Dist. restrs. and SS energy: 0.522 (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: 6
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -617.428492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.428492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.191380 (E_RNA)
where:
Base-Base interactions energy: -447.452
where: short stacking energy: -180.174
Base-Backbone interact. energy: -0.857
local terms energy: -169.882989
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -35.029
flat angles C4'-P-C4' energy: -34.838
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -51.028
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -597.859556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.859556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.418622 (E_RNA)
where:
Base-Base interactions energy: -429.536
where: short stacking energy: -168.024
Base-Backbone interact. energy: -0.755
local terms energy: -168.127956
where:
bonds (distance) C4'-P energy: -30.382
bonds (distance) P-C4' energy: -30.053
flat angles C4'-P-C4' energy: -37.963
flat angles P-C4'-P energy: -25.013
tors. eta vs tors. theta energy: -44.716
Dist. restrs. and SS energy: 0.559 (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: 3
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -738.770396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.770396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.189593 (E_RNA)
where:
Base-Base interactions energy: -538.193
where: short stacking energy: -207.043
Base-Backbone interact. energy: 2.641
local terms energy: -203.636978
where:
bonds (distance) C4'-P energy: -36.687
bonds (distance) P-C4' energy: -30.953
flat angles C4'-P-C4' energy: -43.802
flat angles P-C4'-P energy: -32.727
tors. eta vs tors. theta energy: -59.467
Dist. restrs. and SS energy: 0.419 (S_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: 467
Temperature: 0.950000
Total energy: -708.531948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.531948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.476974 (E_RNA)
where:
Base-Base interactions energy: -496.054
where: short stacking energy: -212.965
Base-Backbone interact. energy: -0.494
local terms energy: -212.928920
where:
bonds (distance) C4'-P energy: -36.843
bonds (distance) P-C4' energy: -40.262
flat angles C4'-P-C4' energy: -41.914
flat angles P-C4'-P energy: -32.339
tors. eta vs tors. theta energy: -61.571
Dist. restrs. and SS energy: 0.945 (S_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: 467
Temperature: 1.000000
Total energy: -668.114272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.114272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.705234 (E_RNA)
where:
Base-Base interactions energy: -475.139
where: short stacking energy: -197.447
Base-Backbone interact. energy: -0.251
local terms energy: -193.314668
where:
bonds (distance) C4'-P energy: -32.944
bonds (distance) P-C4' energy: -36.604
flat angles C4'-P-C4' energy: -45.871
flat angles P-C4'-P energy: -25.614
tors. eta vs tors. theta energy: -52.282
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -668.395569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.395569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.790865 (E_RNA)
where:
Base-Base interactions energy: -482.686
where: short stacking energy: -197.806
Base-Backbone interact. energy: -0.958
local terms energy: -185.146448
where:
bonds (distance) C4'-P energy: -35.089
bonds (distance) P-C4' energy: -34.113
flat angles C4'-P-C4' energy: -39.233
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -51.855
Dist. restrs. and SS energy: 0.395 (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: 1
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -657.328928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.328928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.724416 (E_RNA)
where:
Base-Base interactions energy: -473.346
where: short stacking energy: -197.370
Base-Backbone interact. energy: -0.208
local terms energy: -184.169782
where:
bonds (distance) C4'-P energy: -34.312
bonds (distance) P-C4' energy: -31.304
flat angles C4'-P-C4' energy: -41.626
flat angles P-C4'-P energy: -17.940
tors. eta vs tors. theta energy: -58.988
Dist. restrs. and SS energy: 0.395 (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: 9
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -639.656356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.656356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.295188 (E_RNA)
where:
Base-Base interactions energy: -454.975
where: short stacking energy: -185.403
Base-Backbone interact. energy: -0.082
local terms energy: -185.238715
where:
bonds (distance) C4'-P energy: -34.264
bonds (distance) P-C4' energy: -37.811
flat angles C4'-P-C4' energy: -38.433
flat angles P-C4'-P energy: -19.335
tors. eta vs tors. theta energy: -55.395
Dist. restrs. and SS energy: 0.639 (S_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: 467
Temperature: 1.200000
Total energy: -644.832261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.832261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.128563 (E_RNA)
where:
Base-Base interactions energy: -455.923
where: short stacking energy: -182.307
Base-Backbone interact. energy: -0.560
local terms energy: -188.646153
where:
bonds (distance) C4'-P energy: -36.342
bonds (distance) P-C4' energy: -35.843
flat angles C4'-P-C4' energy: -39.872
flat angles P-C4'-P energy: -26.893
tors. eta vs tors. theta energy: -49.696
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -618.618910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.618910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.309185 (E_RNA)
where:
Base-Base interactions energy: -443.809
where: short stacking energy: -184.590
Base-Backbone interact. energy: -0.127
local terms energy: -176.373936
where:
bonds (distance) C4'-P energy: -23.967
bonds (distance) P-C4' energy: -33.408
flat angles C4'-P-C4' energy: -39.375
flat angles P-C4'-P energy: -25.891
tors. eta vs tors. theta energy: -53.732
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -611.572747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.572747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.546552 (E_RNA)
where:
Base-Base interactions energy: -441.289
where: short stacking energy: -183.787
Base-Backbone interact. energy: -0.381
local terms energy: -170.877000
where:
bonds (distance) C4'-P energy: -29.360
bonds (distance) P-C4' energy: -31.602
flat angles C4'-P-C4' energy: -32.633
flat angles P-C4'-P energy: -26.917
tors. eta vs tors. theta energy: -50.365
Dist. restrs. and SS energy: 0.974 (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: 10
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -609.843811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.843811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.372394 (E_RNA)
where:
Base-Base interactions energy: -451.604
where: short stacking energy: -179.035
Base-Backbone interact. energy: -0.881
local terms energy: -157.886446
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -39.065
flat angles P-C4'-P energy: -20.785
tors. eta vs tors. theta energy: -42.970
Dist. restrs. and SS energy: 0.529 (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: 3
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -745.067210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.067210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.194252 (E_RNA)
where:
Base-Base interactions energy: -546.215
where: short stacking energy: -217.457
Base-Backbone interact. energy: -0.786
local terms energy: -198.193472
where:
bonds (distance) C4'-P energy: -41.692
bonds (distance) P-C4' energy: -40.087
flat angles C4'-P-C4' energy: -41.528
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -52.484
Dist. restrs. and SS energy: 0.127 (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: 5
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -715.120207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.120207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.471166 (E_RNA)
where:
Base-Base interactions energy: -499.251
where: short stacking energy: -209.584
Base-Backbone interact. energy: -0.282
local terms energy: -215.938524
where:
bonds (distance) C4'-P energy: -39.993
bonds (distance) P-C4' energy: -36.089
flat angles C4'-P-C4' energy: -44.772
flat angles P-C4'-P energy: -30.741
tors. eta vs tors. theta energy: -64.343
Dist. restrs. and SS energy: 0.351 (S_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: 468
Temperature: 1.000000
Total energy: -662.886637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.886637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.192921 (E_RNA)
where:
Base-Base interactions energy: -479.194
where: short stacking energy: -200.621
Base-Backbone interact. energy: -0.273
local terms energy: -183.726814
where:
bonds (distance) C4'-P energy: -32.579
bonds (distance) P-C4' energy: -33.725
flat angles C4'-P-C4' energy: -40.668
flat angles P-C4'-P energy: -26.468
tors. eta vs tors. theta energy: -50.287
Dist. restrs. and SS energy: 0.306 (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: 468
Temperature: 1.050000
Total energy: -673.055766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.055766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.589828 (E_RNA)
where:
Base-Base interactions energy: -473.812
where: short stacking energy: -192.417
Base-Backbone interact. energy: 0.162
local terms energy: -199.939402
where:
bonds (distance) C4'-P energy: -35.376
bonds (distance) P-C4' energy: -40.067
flat angles C4'-P-C4' energy: -35.762
flat angles P-C4'-P energy: -29.112
tors. eta vs tors. theta energy: -59.622
Dist. restrs. and SS energy: 0.534 (S_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: 468
Temperature: 1.100000
Total energy: -658.721903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.721903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.074235 (E_RNA)
where:
Base-Base interactions energy: -458.915
where: short stacking energy: -197.622
Base-Backbone interact. energy: -0.054
local terms energy: -200.105231
where:
bonds (distance) C4'-P energy: -30.074
bonds (distance) P-C4' energy: -34.645
flat angles C4'-P-C4' energy: -41.964
flat angles P-C4'-P energy: -32.563
tors. eta vs tors. theta energy: -60.858
Dist. restrs. and SS energy: 0.352 (S_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: 468
Temperature: 1.150000
Total energy: -654.887820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.887820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.158120 (E_RNA)
where:
Base-Base interactions energy: -475.072
where: short stacking energy: -197.914
Base-Backbone interact. energy: -0.176
local terms energy: -179.910625
where:
bonds (distance) C4'-P energy: -30.423
bonds (distance) P-C4' energy: -34.379
flat angles C4'-P-C4' energy: -36.291
flat angles P-C4'-P energy: -30.397
tors. eta vs tors. theta energy: -48.420
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -641.724951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.724951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.175599 (E_RNA)
where:
Base-Base interactions energy: -451.119
where: short stacking energy: -178.625
Base-Backbone interact. energy: -0.249
local terms energy: -190.806848
where:
bonds (distance) C4'-P energy: -31.390
bonds (distance) P-C4' energy: -27.773
flat angles C4'-P-C4' energy: -44.803
flat angles P-C4'-P energy: -34.003
tors. eta vs tors. theta energy: -52.838
Dist. restrs. and SS energy: 0.451 (S_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: 468
Temperature: 1.250000
Total energy: -622.648936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.648936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.203385 (E_RNA)
where:
Base-Base interactions energy: -441.598
where: short stacking energy: -189.537
Base-Backbone interact. energy: -0.940
local terms energy: -180.664989
where:
bonds (distance) C4'-P energy: -30.569
bonds (distance) P-C4' energy: -38.048
flat angles C4'-P-C4' energy: -32.478
flat angles P-C4'-P energy: -27.968
tors. eta vs tors. theta energy: -51.602
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -632.491387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.491387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.896807 (E_RNA)
where:
Base-Base interactions energy: -455.101
where: short stacking energy: -179.360
Base-Backbone interact. energy: -0.161
local terms energy: -177.634959
where:
bonds (distance) C4'-P energy: -37.656
bonds (distance) P-C4' energy: -30.811
flat angles C4'-P-C4' energy: -40.118
flat angles P-C4'-P energy: -22.038
tors. eta vs tors. theta energy: -47.012
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -594.445524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.445524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.776184 (E_RNA)
where:
Base-Base interactions energy: -427.822
where: short stacking energy: -170.080
Base-Backbone interact. energy: -1.142
local terms energy: -165.811656
where:
bonds (distance) C4'-P energy: -35.700
bonds (distance) P-C4' energy: -23.039
flat angles C4'-P-C4' energy: -35.762
flat angles P-C4'-P energy: -26.001
tors. eta vs tors. theta energy: -45.309
Dist. restrs. and SS energy: 0.331 (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: 3
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -743.080417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.080417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.207175 (E_RNA)
where:
Base-Base interactions energy: -540.130
where: short stacking energy: -213.218
Base-Backbone interact. energy: -2.072
local terms energy: -201.004762
where:
bonds (distance) C4'-P energy: -31.955
bonds (distance) P-C4' energy: -39.802
flat angles C4'-P-C4' energy: -46.704
flat angles P-C4'-P energy: -26.780
tors. eta vs tors. theta energy: -55.764
Dist. restrs. and SS energy: 0.127 (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: 5
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -706.989835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.989835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.045073 (E_RNA)
where:
Base-Base interactions energy: -498.110
where: short stacking energy: -205.564
Base-Backbone interact. energy: -0.163
local terms energy: -208.772548
where:
bonds (distance) C4'-P energy: -39.716
bonds (distance) P-C4' energy: -34.671
flat angles C4'-P-C4' energy: -46.165
flat angles P-C4'-P energy: -30.502
tors. eta vs tors. theta energy: -57.719
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -662.918231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.918231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.096120 (E_RNA)
where:
Base-Base interactions energy: -469.455
where: short stacking energy: -195.780
Base-Backbone interact. energy: -2.500
local terms energy: -191.141966
where:
bonds (distance) C4'-P energy: -34.680
bonds (distance) P-C4' energy: -32.208
flat angles C4'-P-C4' energy: -38.411
flat angles P-C4'-P energy: -35.098
tors. eta vs tors. theta energy: -50.745
Dist. restrs. and SS energy: 0.178 (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: 1
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -678.939439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.939439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.223779 (E_RNA)
where:
Base-Base interactions energy: -484.923
where: short stacking energy: -200.659
Base-Backbone interact. energy: -0.982
local terms energy: -193.319002
where:
bonds (distance) C4'-P energy: -31.199
bonds (distance) P-C4' energy: -39.273
flat angles C4'-P-C4' energy: -39.140
flat angles P-C4'-P energy: -25.945
tors. eta vs tors. theta energy: -57.761
Dist. restrs. and SS energy: 0.284 (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: 2
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -656.527604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.527604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.933069 (E_RNA)
where:
Base-Base interactions energy: -479.049
where: short stacking energy: -190.718
Base-Backbone interact. energy: -0.347
local terms energy: -177.536869
where:
bonds (distance) C4'-P energy: -29.270
bonds (distance) P-C4' energy: -36.217
flat angles C4'-P-C4' energy: -37.596
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -51.634
Dist. restrs. and SS energy: 0.405 (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: 4
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -657.871670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.871670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.103907 (E_RNA)
where:
Base-Base interactions energy: -469.276
where: short stacking energy: -187.028
Base-Backbone interact. energy: -0.114
local terms energy: -188.714544
where:
bonds (distance) C4'-P energy: -32.580
bonds (distance) P-C4' energy: -31.215
flat angles C4'-P-C4' energy: -41.851
flat angles P-C4'-P energy: -28.811
tors. eta vs tors. theta energy: -54.258
Dist. restrs. and SS energy: 0.232 (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: 9
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -644.068348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.068348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.559398 (E_RNA)
where:
Base-Base interactions energy: -459.837
where: short stacking energy: -196.897
Base-Backbone interact. energy: -0.767
local terms energy: -183.955126
where:
bonds (distance) C4'-P energy: -28.109
bonds (distance) P-C4' energy: -29.768
flat angles C4'-P-C4' energy: -44.994
flat angles P-C4'-P energy: -25.580
tors. eta vs tors. theta energy: -55.504
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -618.981364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.981364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.572456 (E_RNA)
where:
Base-Base interactions energy: -442.048
where: short stacking energy: -172.210
Base-Backbone interact. energy: -0.208
local terms energy: -177.315892
where:
bonds (distance) C4'-P energy: -30.867
bonds (distance) P-C4' energy: -37.201
flat angles C4'-P-C4' energy: -39.035
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -44.841
Dist. restrs. and SS energy: 0.591 (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: 8
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -623.755675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.755675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.066796 (E_RNA)
where:
Base-Base interactions energy: -456.435
where: short stacking energy: -181.457
Base-Backbone interact. energy: -1.048
local terms energy: -166.584078
where:
bonds (distance) C4'-P energy: -28.378
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -40.588
flat angles P-C4'-P energy: -20.664
tors. eta vs tors. theta energy: -49.460
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -601.634417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.634417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.744220 (E_RNA)
where:
Base-Base interactions energy: -438.790
where: short stacking energy: -188.713
Base-Backbone interact. energy: 0.625
local terms energy: -164.579207
where:
bonds (distance) C4'-P energy: -29.055
bonds (distance) P-C4' energy: -26.936
flat angles C4'-P-C4' energy: -36.336
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -49.657
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -714.984962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.984962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.438351 (E_RNA)
where:
Base-Base interactions energy: -511.005
where: short stacking energy: -217.346
Base-Backbone interact. energy: -0.710
local terms energy: -203.723161
where:
bonds (distance) C4'-P energy: -38.637
bonds (distance) P-C4' energy: -38.633
flat angles C4'-P-C4' energy: -43.268
flat angles P-C4'-P energy: -24.304
tors. eta vs tors. theta energy: -58.881
Dist. restrs. and SS energy: 0.453 (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: 3
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -736.220012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.220012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.839178 (E_RNA)
where:
Base-Base interactions energy: -530.886
where: short stacking energy: -206.854
Base-Backbone interact. energy: 0.287
local terms energy: -206.240899
where:
bonds (distance) C4'-P energy: -36.465
bonds (distance) P-C4' energy: -39.162
flat angles C4'-P-C4' energy: -44.313
flat angles P-C4'-P energy: -31.930
tors. eta vs tors. theta energy: -54.371
Dist. restrs. and SS energy: 0.619 (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: 1
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -683.857720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.857720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.957774 (E_RNA)
where:
Base-Base interactions energy: -489.027
where: short stacking energy: -201.572
Base-Backbone interact. energy: -0.151
local terms energy: -194.779922
where:
bonds (distance) C4'-P energy: -31.937
bonds (distance) P-C4' energy: -37.069
flat angles C4'-P-C4' energy: -44.638
flat angles P-C4'-P energy: -28.806
tors. eta vs tors. theta energy: -52.329
Dist. restrs. and SS energy: 0.100 (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: 7
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -668.459467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.459467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.863852 (E_RNA)
where:
Base-Base interactions energy: -471.177
where: short stacking energy: -193.469
Base-Backbone interact. energy: -0.319
local terms energy: -197.367452
where:
bonds (distance) C4'-P energy: -33.482
bonds (distance) P-C4' energy: -40.456
flat angles C4'-P-C4' energy: -36.715
flat angles P-C4'-P energy: -26.647
tors. eta vs tors. theta energy: -60.069
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -661.720822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.720822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.146042 (E_RNA)
where:
Base-Base interactions energy: -476.392
where: short stacking energy: -195.738
Base-Backbone interact. energy: -0.216
local terms energy: -185.537683
where:
bonds (distance) C4'-P energy: -36.251
bonds (distance) P-C4' energy: -25.277
flat angles C4'-P-C4' energy: -43.406
flat angles P-C4'-P energy: -28.301
tors. eta vs tors. theta energy: -52.304
Dist. restrs. and SS energy: 0.425 (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: 4
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -664.607087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.607087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.052042 (E_RNA)
where:
Base-Base interactions energy: -477.792
where: short stacking energy: -203.308
Base-Backbone interact. energy: -0.536
local terms energy: -186.723639
where:
bonds (distance) C4'-P energy: -26.978
bonds (distance) P-C4' energy: -36.077
flat angles C4'-P-C4' energy: -37.710
flat angles P-C4'-P energy: -32.040
tors. eta vs tors. theta energy: -53.919
Dist. restrs. and SS energy: 0.445 (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: 9
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -648.031700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.031700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.950342 (E_RNA)
where:
Base-Base interactions energy: -473.499
where: short stacking energy: -194.318
Base-Backbone interact. energy: -0.326
local terms energy: -175.125390
where:
bonds (distance) C4'-P energy: -30.591
bonds (distance) P-C4' energy: -34.276
flat angles C4'-P-C4' energy: -38.836
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -49.487
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -626.666764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.666764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.024708 (E_RNA)
where:
Base-Base interactions energy: -439.126
where: short stacking energy: -179.484
Base-Backbone interact. energy: -0.619
local terms energy: -187.280337
where:
bonds (distance) C4'-P energy: -37.910
bonds (distance) P-C4' energy: -34.117
flat angles C4'-P-C4' energy: -36.777
flat angles P-C4'-P energy: -29.011
tors. eta vs tors. theta energy: -49.464
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -616.229486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.229486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.649170 (E_RNA)
where:
Base-Base interactions energy: -444.340
where: short stacking energy: -181.069
Base-Backbone interact. energy: 1.001
local terms energy: -173.310608
where:
bonds (distance) C4'-P energy: -36.027
bonds (distance) P-C4' energy: -25.850
flat angles C4'-P-C4' energy: -37.500
flat angles P-C4'-P energy: -28.235
tors. eta vs tors. theta energy: -45.699
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -600.828405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.828405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.406903 (E_RNA)
where:
Base-Base interactions energy: -441.308
where: short stacking energy: -181.822
Base-Backbone interact. energy: 0.814
local terms energy: -160.912905
where:
bonds (distance) C4'-P energy: -24.179
bonds (distance) P-C4' energy: -32.141
flat angles C4'-P-C4' energy: -36.861
flat angles P-C4'-P energy: -23.651
tors. eta vs tors. theta energy: -44.081
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -721.231098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.231098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.452705 (E_RNA)
where:
Base-Base interactions energy: -506.317
where: short stacking energy: -214.850
Base-Backbone interact. energy: -0.818
local terms energy: -214.318164
where:
bonds (distance) C4'-P energy: -42.626
bonds (distance) P-C4' energy: -37.951
flat angles C4'-P-C4' energy: -42.549
flat angles P-C4'-P energy: -29.749
tors. eta vs tors. theta energy: -61.443
Dist. restrs. and SS energy: 0.222 (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: 3
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -736.065508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.065508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.496979 (E_RNA)
where:
Base-Base interactions energy: -527.120
where: short stacking energy: -206.795
Base-Backbone interact. energy: -0.100
local terms energy: -209.276983
where:
bonds (distance) C4'-P energy: -41.312
bonds (distance) P-C4' energy: -35.145
flat angles C4'-P-C4' energy: -42.364
flat angles P-C4'-P energy: -33.395
tors. eta vs tors. theta energy: -57.061
Dist. restrs. and SS energy: 0.431 (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: 1
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -697.039761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.039761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.409305 (E_RNA)
where:
Base-Base interactions energy: -503.082
where: short stacking energy: -202.553
Base-Backbone interact. energy: -0.223
local terms energy: -194.103553
where:
bonds (distance) C4'-P energy: -32.210
bonds (distance) P-C4' energy: -37.252
flat angles C4'-P-C4' energy: -35.047
flat angles P-C4'-P energy: -31.075
tors. eta vs tors. theta energy: -58.519
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -687.143018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.143018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.523542 (E_RNA)
where:
Base-Base interactions energy: -486.533
where: short stacking energy: -205.633
Base-Backbone interact. energy: -0.385
local terms energy: -200.605522
where:
bonds (distance) C4'-P energy: -31.770
bonds (distance) P-C4' energy: -35.782
flat angles C4'-P-C4' energy: -44.880
flat angles P-C4'-P energy: -29.688
tors. eta vs tors. theta energy: -58.485
Dist. restrs. and SS energy: 0.381 (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: 7
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -667.752972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.752972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.967061 (E_RNA)
where:
Base-Base interactions energy: -477.859
where: short stacking energy: -202.805
Base-Backbone interact. energy: -0.885
local terms energy: -189.222958
where:
bonds (distance) C4'-P energy: -31.429
bonds (distance) P-C4' energy: -33.007
flat angles C4'-P-C4' energy: -39.819
flat angles P-C4'-P energy: -28.876
tors. eta vs tors. theta energy: -56.092
Dist. restrs. and SS energy: 0.214 (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: 9
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -659.238454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.238454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.726709 (E_RNA)
where:
Base-Base interactions energy: -479.544
where: short stacking energy: -201.706
Base-Backbone interact. energy: -0.477
local terms energy: -179.706551
where:
bonds (distance) C4'-P energy: -26.979
bonds (distance) P-C4' energy: -30.213
flat angles C4'-P-C4' energy: -43.384
flat angles P-C4'-P energy: -22.799
tors. eta vs tors. theta energy: -56.331
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -642.849975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.849975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.216469 (E_RNA)
where:
Base-Base interactions energy: -464.565
where: short stacking energy: -183.890
Base-Backbone interact. energy: -0.574
local terms energy: -178.077888
where:
bonds (distance) C4'-P energy: -33.361
bonds (distance) P-C4' energy: -33.996
flat angles C4'-P-C4' energy: -38.405
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -50.255
Dist. restrs. and SS energy: 0.366 (S_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: -645.176996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.176996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.657252 (E_RNA)
where:
Base-Base interactions energy: -468.460
where: short stacking energy: -193.466
Base-Backbone interact. energy: -1.483
local terms energy: -175.714173
where:
bonds (distance) C4'-P energy: -33.596
bonds (distance) P-C4' energy: -34.530
flat angles C4'-P-C4' energy: -37.376
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -48.723
Dist. restrs. and SS energy: 0.480 (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: 6
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -629.448663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.448663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.055044 (E_RNA)
where:
Base-Base interactions energy: -461.379
where: short stacking energy: -189.873
Base-Backbone interact. energy: -0.121
local terms energy: -168.554586
where:
bonds (distance) C4'-P energy: -27.747
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -37.163
flat angles P-C4'-P energy: -22.140
tors. eta vs tors. theta energy: -51.723
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -589.487169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.487169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.303836 (E_RNA)
where:
Base-Base interactions energy: -425.491
where: short stacking energy: -172.261
Base-Backbone interact. energy: -0.080
local terms energy: -164.733669
where:
bonds (distance) C4'-P energy: -36.590
bonds (distance) P-C4' energy: -24.858
flat angles C4'-P-C4' energy: -30.973
flat angles P-C4'-P energy: -28.301
tors. eta vs tors. theta energy: -44.012
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -750.195375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.195375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.268824 (E_RNA)
where:
Base-Base interactions energy: -549.259
where: short stacking energy: -212.318
Base-Backbone interact. energy: -0.089
local terms energy: -200.920448
where:
bonds (distance) C4'-P energy: -32.218
bonds (distance) P-C4' energy: -33.751
flat angles C4'-P-C4' energy: -43.772
flat angles P-C4'-P energy: -31.358
tors. eta vs tors. theta energy: -59.822
Dist. restrs. and SS energy: 0.073 (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: 5
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -716.709259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.709259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.084105 (E_RNA)
where:
Base-Base interactions energy: -515.941
where: short stacking energy: -212.966
Base-Backbone interact. energy: -0.400
local terms energy: -200.742334
where:
bonds (distance) C4'-P energy: -32.676
bonds (distance) P-C4' energy: -32.252
flat angles C4'-P-C4' energy: -47.813
flat angles P-C4'-P energy: -27.694
tors. eta vs tors. theta energy: -60.309
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -681.010695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.010695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.145770 (E_RNA)
where:
Base-Base interactions energy: -491.318
where: short stacking energy: -201.926
Base-Backbone interact. energy: -0.600
local terms energy: -189.227727
where:
bonds (distance) C4'-P energy: -28.208
bonds (distance) P-C4' energy: -35.946
flat angles C4'-P-C4' energy: -42.502
flat angles P-C4'-P energy: -33.225
tors. eta vs tors. theta energy: -49.347
Dist. restrs. and SS energy: 0.135 (S_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: 472
Temperature: 1.050000
Total energy: -693.478582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.478582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.692969 (E_RNA)
where:
Base-Base interactions energy: -494.896
where: short stacking energy: -205.956
Base-Backbone interact. energy: -0.590
local terms energy: -198.207472
where:
bonds (distance) C4'-P energy: -38.974
bonds (distance) P-C4' energy: -39.805
flat angles C4'-P-C4' energy: -37.851
flat angles P-C4'-P energy: -24.790
tors. eta vs tors. theta energy: -56.788
Dist. restrs. and SS energy: 0.214 (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: 9
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -652.538302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.538302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.608496 (E_RNA)
where:
Base-Base interactions energy: -467.915
where: short stacking energy: -184.595
Base-Backbone interact. energy: -0.027
local terms energy: -184.665655
where:
bonds (distance) C4'-P energy: -35.829
bonds (distance) P-C4' energy: -35.290
flat angles C4'-P-C4' energy: -37.707
flat angles P-C4'-P energy: -26.690
tors. eta vs tors. theta energy: -49.150
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -638.572842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.572842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.892826 (E_RNA)
where:
Base-Base interactions energy: -456.763
where: short stacking energy: -185.950
Base-Backbone interact. energy: 0.945
local terms energy: -183.075628
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -30.315
flat angles C4'-P-C4' energy: -43.783
flat angles P-C4'-P energy: -28.089
tors. eta vs tors. theta energy: -52.239
Dist. restrs. and SS energy: 0.320 (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: 10
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -643.584520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.584520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.814265 (E_RNA)
where:
Base-Base interactions energy: -462.294
where: short stacking energy: -184.164
Base-Backbone interact. energy: -0.610
local terms energy: -180.909723
where:
bonds (distance) C4'-P energy: -30.244
bonds (distance) P-C4' energy: -41.013
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -28.621
tors. eta vs tors. theta energy: -47.115
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -646.938725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.938725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.891811 (E_RNA)
where:
Base-Base interactions energy: -461.041
where: short stacking energy: -195.685
Base-Backbone interact. energy: -0.067
local terms energy: -186.783542
where:
bonds (distance) C4'-P energy: -33.510
bonds (distance) P-C4' energy: -37.915
flat angles C4'-P-C4' energy: -36.779
flat angles P-C4'-P energy: -25.687
tors. eta vs tors. theta energy: -52.893
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -604.284810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.284810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.676419 (E_RNA)
where:
Base-Base interactions energy: -439.027
where: short stacking energy: -167.822
Base-Backbone interact. energy: -1.121
local terms energy: -164.529263
where:
bonds (distance) C4'-P energy: -20.577
bonds (distance) P-C4' energy: -31.635
flat angles C4'-P-C4' energy: -38.671
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -50.431
Dist. restrs. and SS energy: 0.392 (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: 8
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -589.487571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.487571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.046512 (E_RNA)
where:
Base-Base interactions energy: -421.531
where: short stacking energy: -172.964
Base-Backbone interact. energy: 0.206
local terms energy: -168.721459
where:
bonds (distance) C4'-P energy: -34.529
bonds (distance) P-C4' energy: -30.467
flat angles C4'-P-C4' energy: -37.945
flat angles P-C4'-P energy: -20.099
tors. eta vs tors. theta energy: -45.681
Dist. restrs. and SS energy: 0.559 (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: 3
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -746.296733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.296733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.650122 (E_RNA)
where:
Base-Base interactions energy: -532.934
where: short stacking energy: -207.995
Base-Backbone interact. energy: -1.013
local terms energy: -212.703170
where:
bonds (distance) C4'-P energy: -37.931
bonds (distance) P-C4' energy: -40.030
flat angles C4'-P-C4' energy: -44.981
flat angles P-C4'-P energy: -33.593
tors. eta vs tors. theta energy: -56.168
Dist. restrs. and SS energy: 0.353 (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: 2
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -702.357043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.357043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.658899 (E_RNA)
where:
Base-Base interactions energy: -497.827
where: short stacking energy: -209.032
Base-Backbone interact. energy: -0.496
local terms energy: -204.335788
where:
bonds (distance) C4'-P energy: -31.257
bonds (distance) P-C4' energy: -38.814
flat angles C4'-P-C4' energy: -42.088
flat angles P-C4'-P energy: -34.043
tors. eta vs tors. theta energy: -58.135
Dist. restrs. and SS energy: 0.302 (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: 5
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -694.649461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.649461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.836492 (E_RNA)
where:
Base-Base interactions energy: -497.359
where: short stacking energy: -206.313
Base-Backbone interact. energy: -0.530
local terms energy: -196.947319
where:
bonds (distance) C4'-P energy: -31.656
bonds (distance) P-C4' energy: -38.929
flat angles C4'-P-C4' energy: -42.257
flat angles P-C4'-P energy: -24.519
tors. eta vs tors. theta energy: -59.587
Dist. restrs. and SS energy: 0.187 (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: 1
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -691.228102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.228102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.006818 (E_RNA)
where:
Base-Base interactions energy: -490.589
where: short stacking energy: -210.226
Base-Backbone interact. energy: -1.575
local terms energy: -199.842603
where:
bonds (distance) C4'-P energy: -32.109
bonds (distance) P-C4' energy: -35.067
flat angles C4'-P-C4' energy: -44.962
flat angles P-C4'-P energy: -27.131
tors. eta vs tors. theta energy: -60.573
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -652.966828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.966828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.394434 (E_RNA)
where:
Base-Base interactions energy: -464.092
where: short stacking energy: -191.431
Base-Backbone interact. energy: 0.606
local terms energy: -189.907978
where:
bonds (distance) C4'-P energy: -31.154
bonds (distance) P-C4' energy: -37.046
flat angles C4'-P-C4' energy: -37.265
flat angles P-C4'-P energy: -31.283
tors. eta vs tors. theta energy: -53.159
Dist. restrs. and SS energy: 0.428 (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: 10
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -656.584986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.584986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.160397 (E_RNA)
where:
Base-Base interactions energy: -469.730
where: short stacking energy: -180.692
Base-Backbone interact. energy: -0.140
local terms energy: -187.289985
where:
bonds (distance) C4'-P energy: -32.098
bonds (distance) P-C4' energy: -33.852
flat angles C4'-P-C4' energy: -43.292
flat angles P-C4'-P energy: -27.645
tors. eta vs tors. theta energy: -50.403
Dist. restrs. and SS energy: 0.575 (S_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: 473
Temperature: 1.200000
Total energy: -632.193869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.193869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.528615 (E_RNA)
where:
Base-Base interactions energy: -449.352
where: short stacking energy: -174.297
Base-Backbone interact. energy: -0.464
local terms energy: -182.712512
where:
bonds (distance) C4'-P energy: -29.947
bonds (distance) P-C4' energy: -38.198
flat angles C4'-P-C4' energy: -39.102
flat angles P-C4'-P energy: -28.861
tors. eta vs tors. theta energy: -46.605
Dist. restrs. and SS energy: 0.335 (S_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: 473
Temperature: 1.250000
Total energy: -625.380372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.380372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.950032 (E_RNA)
where:
Base-Base interactions energy: -459.937
where: short stacking energy: -195.996
Base-Backbone interact. energy: -0.259
local terms energy: -165.754144
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -26.924
flat angles C4'-P-C4' energy: -37.886
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -53.862
Dist. restrs. and SS energy: 0.570 (S_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: 473
Temperature: 1.300000
Total energy: -615.436408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.436408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.563545 (E_RNA)
where:
Base-Base interactions energy: -443.310
where: short stacking energy: -179.528
Base-Backbone interact. energy: -0.293
local terms energy: -171.960652
where:
bonds (distance) C4'-P energy: -26.484
bonds (distance) P-C4' energy: -24.847
flat angles C4'-P-C4' energy: -39.861
flat angles P-C4'-P energy: -30.054
tors. eta vs tors. theta energy: -50.715
Dist. restrs. and SS energy: 0.127 (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: 8
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -608.784204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.784204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.122965 (E_RNA)
where:
Base-Base interactions energy: -452.650
where: short stacking energy: -183.598
Base-Backbone interact. energy: -0.267
local terms energy: -156.206159
where:
bonds (distance) C4'-P energy: -28.270
bonds (distance) P-C4' energy: -34.759
flat angles C4'-P-C4' energy: -38.128
flat angles P-C4'-P energy: -11.567
tors. eta vs tors. theta energy: -43.481
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -742.174987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.174987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.328037 (E_RNA)
where:
Base-Base interactions energy: -542.135
where: short stacking energy: -219.294
Base-Backbone interact. energy: -0.712
local terms energy: -199.481063
where:
bonds (distance) C4'-P energy: -35.860
bonds (distance) P-C4' energy: -35.233
flat angles C4'-P-C4' energy: -44.175
flat angles P-C4'-P energy: -26.875
tors. eta vs tors. theta energy: -57.338
Dist. restrs. and SS energy: 0.153 (S_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: 474
Temperature: 0.950000
Total energy: -703.655069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.655069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.706680 (E_RNA)
where:
Base-Base interactions energy: -490.356
where: short stacking energy: -207.028
Base-Backbone interact. energy: -1.534
local terms energy: -211.816771
where:
bonds (distance) C4'-P energy: -36.242
bonds (distance) P-C4' energy: -40.934
flat angles C4'-P-C4' energy: -44.552
flat angles P-C4'-P energy: -30.676
tors. eta vs tors. theta energy: -59.413
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -691.744930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.744930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.781745 (E_RNA)
where:
Base-Base interactions energy: -494.826
where: short stacking energy: -202.785
Base-Backbone interact. energy: -0.558
local terms energy: -196.398036
where:
bonds (distance) C4'-P energy: -39.133
bonds (distance) P-C4' energy: -38.808
flat angles C4'-P-C4' energy: -34.265
flat angles P-C4'-P energy: -28.973
tors. eta vs tors. theta energy: -55.220
Dist. restrs. and SS energy: 0.037 (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: 1
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -673.089263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.089263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.452422 (E_RNA)
where:
Base-Base interactions energy: -471.478
where: short stacking energy: -197.226
Base-Backbone interact. energy: -0.881
local terms energy: -201.093435
where:
bonds (distance) C4'-P energy: -37.784
bonds (distance) P-C4' energy: -36.394
flat angles C4'-P-C4' energy: -39.232
flat angles P-C4'-P energy: -34.164
tors. eta vs tors. theta energy: -53.520
Dist. restrs. and SS energy: 0.363 (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: 9
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -661.183605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.183605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.619957 (E_RNA)
where:
Base-Base interactions energy: -469.032
where: short stacking energy: -197.341
Base-Backbone interact. energy: -0.637
local terms energy: -191.950918
where:
bonds (distance) C4'-P energy: -35.364
bonds (distance) P-C4' energy: -36.197
flat angles C4'-P-C4' energy: -40.954
flat angles P-C4'-P energy: -25.594
tors. eta vs tors. theta energy: -53.842
Dist. restrs. and SS energy: 0.436 (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: 10
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -650.052847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.052847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.420070 (E_RNA)
where:
Base-Base interactions energy: -455.256
where: short stacking energy: -186.488
Base-Backbone interact. energy: -0.384
local terms energy: -194.780018
where:
bonds (distance) C4'-P energy: -39.846
bonds (distance) P-C4' energy: -30.992
flat angles C4'-P-C4' energy: -38.131
flat angles P-C4'-P energy: -30.571
tors. eta vs tors. theta energy: -55.239
Dist. restrs. and SS energy: 0.367 (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: 4
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -643.686342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.686342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.804674 (E_RNA)
where:
Base-Base interactions energy: -454.258
where: short stacking energy: -191.669
Base-Backbone interact. energy: -0.138
local terms energy: -190.408649
where:
bonds (distance) C4'-P energy: -31.509
bonds (distance) P-C4' energy: -32.584
flat angles C4'-P-C4' energy: -43.504
flat angles P-C4'-P energy: -30.992
tors. eta vs tors. theta energy: -51.821
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -620.347848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.347848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.805215 (E_RNA)
where:
Base-Base interactions energy: -449.625
where: short stacking energy: -178.089
Base-Backbone interact. energy: -0.728
local terms energy: -170.452392
where:
bonds (distance) C4'-P energy: -35.402
bonds (distance) P-C4' energy: -25.410
flat angles C4'-P-C4' energy: -37.685
flat angles P-C4'-P energy: -26.276
tors. eta vs tors. theta energy: -45.679
Dist. restrs. and SS energy: 0.457 (S_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: 474
Temperature: 1.300000
Total energy: -633.782764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.782764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.949762 (E_RNA)
where:
Base-Base interactions energy: -444.003
where: short stacking energy: -183.898
Base-Backbone interact. energy: -0.567
local terms energy: -189.379875
where:
bonds (distance) C4'-P energy: -34.973
bonds (distance) P-C4' energy: -34.127
flat angles C4'-P-C4' energy: -40.054
flat angles P-C4'-P energy: -21.051
tors. eta vs tors. theta energy: -59.176
Dist. restrs. and SS energy: 0.167 (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: 8
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -619.599631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.599631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.934047 (E_RNA)
where:
Base-Base interactions energy: -446.625
where: short stacking energy: -181.884
Base-Backbone interact. energy: -0.271
local terms energy: -173.037371
where:
bonds (distance) C4'-P energy: -27.011
bonds (distance) P-C4' energy: -35.748
flat angles C4'-P-C4' energy: -36.011
flat angles P-C4'-P energy: -25.505
tors. eta vs tors. theta energy: -48.763
Dist. restrs. and SS energy: 0.334 (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: 3
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -758.080404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.080404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.318161 (E_RNA)
where:
Base-Base interactions energy: -555.827
where: short stacking energy: -211.079
Base-Backbone interact. energy: -0.193
local terms energy: -202.298165
where:
bonds (distance) C4'-P energy: -38.097
bonds (distance) P-C4' energy: -32.704
flat angles C4'-P-C4' energy: -42.499
flat angles P-C4'-P energy: -31.977
tors. eta vs tors. theta energy: -57.021
Dist. restrs. and SS energy: 0.238 (S_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: 475
Temperature: 0.950000
Total energy: -713.114631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.114631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.389397 (E_RNA)
where:
Base-Base interactions energy: -498.305
where: short stacking energy: -217.159
Base-Backbone interact. energy: -0.598
local terms energy: -214.486019
where:
bonds (distance) C4'-P energy: -45.143
bonds (distance) P-C4' energy: -35.975
flat angles C4'-P-C4' energy: -41.867
flat angles P-C4'-P energy: -33.936
tors. eta vs tors. theta energy: -57.565
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -703.413767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.413767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.094300 (E_RNA)
where:
Base-Base interactions energy: -495.413
where: short stacking energy: -215.922
Base-Backbone interact. energy: -0.873
local terms energy: -207.807930
where:
bonds (distance) C4'-P energy: -41.329
bonds (distance) P-C4' energy: -37.187
flat angles C4'-P-C4' energy: -42.111
flat angles P-C4'-P energy: -26.067
tors. eta vs tors. theta energy: -61.114
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -667.444891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.444891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.905042 (E_RNA)
where:
Base-Base interactions energy: -493.960
where: short stacking energy: -211.874
Base-Backbone interact. energy: -0.233
local terms energy: -173.712177
where:
bonds (distance) C4'-P energy: -26.932
bonds (distance) P-C4' energy: -38.791
flat angles C4'-P-C4' energy: -32.313
flat angles P-C4'-P energy: -19.586
tors. eta vs tors. theta energy: -56.091
Dist. restrs. and SS energy: 0.460 (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: 9
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -645.240735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.240735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.866906 (E_RNA)
where:
Base-Base interactions energy: -466.088
where: short stacking energy: -192.861
Base-Backbone interact. energy: -0.056
local terms energy: -179.722758
where:
bonds (distance) C4'-P energy: -32.305
bonds (distance) P-C4' energy: -38.099
flat angles C4'-P-C4' energy: -31.360
flat angles P-C4'-P energy: -23.845
tors. eta vs tors. theta energy: -54.115
Dist. restrs. and SS energy: 0.626 (S_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: -644.158157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.158157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.418464 (E_RNA)
where:
Base-Base interactions energy: -460.115
where: short stacking energy: -191.460
Base-Backbone interact. energy: -0.860
local terms energy: -183.442552
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -35.338
flat angles C4'-P-C4' energy: -38.464
flat angles P-C4'-P energy: -29.881
tors. eta vs tors. theta energy: -51.659
Dist. restrs. and SS energy: 0.260 (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: 4
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -648.124981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.124981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.622314 (E_RNA)
where:
Base-Base interactions energy: -465.967
where: short stacking energy: -196.634
Base-Backbone interact. energy: -1.003
local terms energy: -181.652616
where:
bonds (distance) C4'-P energy: -28.866
bonds (distance) P-C4' energy: -30.488
flat angles C4'-P-C4' energy: -39.923
flat angles P-C4'-P energy: -27.520
tors. eta vs tors. theta energy: -54.856
Dist. restrs. and SS energy: 0.497 (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: 7
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -629.262504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.262504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.052803 (E_RNA)
where:
Base-Base interactions energy: -444.092
where: short stacking energy: -181.147
Base-Backbone interact. energy: -1.221
local terms energy: -184.740079
where:
bonds (distance) C4'-P energy: -34.397
bonds (distance) P-C4' energy: -32.617
flat angles C4'-P-C4' energy: -41.558
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -55.630
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -613.100476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.100476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.247098 (E_RNA)
where:
Base-Base interactions energy: -434.260
where: short stacking energy: -185.429
Base-Backbone interact. energy: -0.374
local terms energy: -179.612125
where:
bonds (distance) C4'-P energy: -29.461
bonds (distance) P-C4' energy: -35.303
flat angles C4'-P-C4' energy: -38.947
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -53.610
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: 10, replica: 8
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -590.340178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.340178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.781695 (E_RNA)
where:
Base-Base interactions energy: -419.650
where: short stacking energy: -153.426
Base-Backbone interact. energy: -0.698
local terms energy: -170.434053
where:
bonds (distance) C4'-P energy: -40.325
bonds (distance) P-C4' energy: -26.334
flat angles C4'-P-C4' energy: -37.277
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -43.534
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -744.680636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.680636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.840212 (E_RNA)
where:
Base-Base interactions energy: -537.277
where: short stacking energy: -209.986
Base-Backbone interact. energy: 0.837
local terms energy: -208.399598
where:
bonds (distance) C4'-P energy: -36.067
bonds (distance) P-C4' energy: -38.209
flat angles C4'-P-C4' energy: -44.615
flat angles P-C4'-P energy: -33.650
tors. eta vs tors. theta energy: -55.859
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -714.853100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.853100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.054585 (E_RNA)
where:
Base-Base interactions energy: -506.920
where: short stacking energy: -224.982
Base-Backbone interact. energy: -0.169
local terms energy: -207.966015
where:
bonds (distance) C4'-P energy: -34.198
bonds (distance) P-C4' energy: -37.534
flat angles C4'-P-C4' energy: -42.836
flat angles P-C4'-P energy: -33.268
tors. eta vs tors. theta energy: -60.130
Dist. restrs. and SS energy: 0.201 (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: 1
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -682.749159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.749159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.638370 (E_RNA)
where:
Base-Base interactions energy: -490.312
where: short stacking energy: -207.688
Base-Backbone interact. energy: -0.085
local terms energy: -193.241031
where:
bonds (distance) C4'-P energy: -29.350
bonds (distance) P-C4' energy: -35.878
flat angles C4'-P-C4' energy: -43.429
flat angles P-C4'-P energy: -26.544
tors. eta vs tors. theta energy: -58.040
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -676.944550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.944550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.153586 (E_RNA)
where:
Base-Base interactions energy: -486.160
where: short stacking energy: -196.892
Base-Backbone interact. energy: -0.243
local terms energy: -190.750780
where:
bonds (distance) C4'-P energy: -34.646
bonds (distance) P-C4' energy: -33.640
flat angles C4'-P-C4' energy: -39.876
flat angles P-C4'-P energy: -32.703
tors. eta vs tors. theta energy: -49.886
Dist. restrs. and SS energy: 0.209 (S_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: -669.568624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.568624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.054543 (E_RNA)
where:
Base-Base interactions energy: -473.653
where: short stacking energy: -205.800
Base-Backbone interact. energy: -0.985
local terms energy: -195.416427
where:
bonds (distance) C4'-P energy: -34.873
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -46.107
flat angles P-C4'-P energy: -30.400
tors. eta vs tors. theta energy: -54.265
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -645.764783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.764783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.952047 (E_RNA)
where:
Base-Base interactions energy: -463.244
where: short stacking energy: -191.215
Base-Backbone interact. energy: -0.529
local terms energy: -182.179623
where:
bonds (distance) C4'-P energy: -32.306
bonds (distance) P-C4' energy: -38.187
flat angles C4'-P-C4' energy: -36.494
flat angles P-C4'-P energy: -26.061
tors. eta vs tors. theta energy: -49.132
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -650.156633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.156633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.527882 (E_RNA)
where:
Base-Base interactions energy: -456.961
where: short stacking energy: -191.563
Base-Backbone interact. energy: -0.777
local terms energy: -192.789890
where:
bonds (distance) C4'-P energy: -33.439
bonds (distance) P-C4' energy: -32.466
flat angles C4'-P-C4' energy: -42.937
flat angles P-C4'-P energy: -25.909
tors. eta vs tors. theta energy: -58.038
Dist. restrs. and SS energy: 0.371 (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: 7
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -628.277793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.277793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.635908 (E_RNA)
where:
Base-Base interactions energy: -458.808
where: short stacking energy: -182.720
Base-Backbone interact. energy: -0.307
local terms energy: -169.521184
where:
bonds (distance) C4'-P energy: -36.581
bonds (distance) P-C4' energy: -24.135
flat angles C4'-P-C4' energy: -35.341
flat angles P-C4'-P energy: -25.397
tors. eta vs tors. theta energy: -48.067
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -609.588539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.588539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.119742 (E_RNA)
where:
Base-Base interactions energy: -438.820
where: short stacking energy: -180.053
Base-Backbone interact. energy: -0.132
local terms energy: -171.167354
where:
bonds (distance) C4'-P energy: -33.055
bonds (distance) P-C4' energy: -33.577
flat angles C4'-P-C4' energy: -36.151
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -594.423081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.423081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.881046 (E_RNA)
where:
Base-Base interactions energy: -428.726
where: short stacking energy: -164.001
Base-Backbone interact. energy: -1.691
local terms energy: -164.463597
where:
bonds (distance) C4'-P energy: -29.520
bonds (distance) P-C4' energy: -29.681
flat angles C4'-P-C4' energy: -42.707
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -45.171
Dist. restrs. and SS energy: 0.458 (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: 3
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -743.794751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.794751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.053532 (E_RNA)
where:
Base-Base interactions energy: -535.859
where: short stacking energy: -219.082
Base-Backbone interact. energy: -0.462
local terms energy: -207.731954
where:
bonds (distance) C4'-P energy: -35.683
bonds (distance) P-C4' energy: -42.492
flat angles C4'-P-C4' energy: -40.141
flat angles P-C4'-P energy: -31.231
tors. eta vs tors. theta energy: -58.185
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -712.913534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.913534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.228498 (E_RNA)
where:
Base-Base interactions energy: -501.687
where: short stacking energy: -214.868
Base-Backbone interact. energy: -0.372
local terms energy: -211.169469
where:
bonds (distance) C4'-P energy: -35.125
bonds (distance) P-C4' energy: -41.635
flat angles C4'-P-C4' energy: -42.846
flat angles P-C4'-P energy: -33.713
tors. eta vs tors. theta energy: -57.850
Dist. restrs. and SS energy: 0.315 (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: 1
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -684.286278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.286278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.690809 (E_RNA)
where:
Base-Base interactions energy: -484.466
where: short stacking energy: -205.780
Base-Backbone interact. energy: -0.206
local terms energy: -200.018827
where:
bonds (distance) C4'-P energy: -42.159
bonds (distance) P-C4' energy: -34.944
flat angles C4'-P-C4' energy: -43.830
flat angles P-C4'-P energy: -27.019
tors. eta vs tors. theta energy: -52.068
Dist. restrs. and SS energy: 0.405 (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: 10
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -668.923934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.923934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.299085 (E_RNA)
where:
Base-Base interactions energy: -476.565
where: short stacking energy: -196.368
Base-Backbone interact. energy: -0.493
local terms energy: -192.241674
where:
bonds (distance) C4'-P energy: -33.604
bonds (distance) P-C4' energy: -30.814
flat angles C4'-P-C4' energy: -45.737
flat angles P-C4'-P energy: -29.596
tors. eta vs tors. theta energy: -52.490
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -680.101694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.101694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.413714 (E_RNA)
where:
Base-Base interactions energy: -489.836
where: short stacking energy: -212.994
Base-Backbone interact. energy: -0.653
local terms energy: -189.924721
where:
bonds (distance) C4'-P energy: -33.960
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -45.278
flat angles P-C4'-P energy: -26.005
tors. eta vs tors. theta energy: -57.238
Dist. restrs. and SS energy: 0.312 (S_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: 477
Temperature: 1.150000
Total energy: -646.888518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.888518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.243876 (E_RNA)
where:
Base-Base interactions energy: -464.681
where: short stacking energy: -188.657
Base-Backbone interact. energy: -0.781
local terms energy: -181.782104
where:
bonds (distance) C4'-P energy: -38.155
bonds (distance) P-C4' energy: -30.298
flat angles C4'-P-C4' energy: -35.173
flat angles P-C4'-P energy: -24.892
tors. eta vs tors. theta energy: -53.264
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -632.109098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.109098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.263640 (E_RNA)
where:
Base-Base interactions energy: -440.885
where: short stacking energy: -176.946
Base-Backbone interact. energy: -0.339
local terms energy: -191.039875
where:
bonds (distance) C4'-P energy: -33.234
bonds (distance) P-C4' energy: -38.137
flat angles C4'-P-C4' energy: -40.975
flat angles P-C4'-P energy: -32.985
tors. eta vs tors. theta energy: -45.708
Dist. restrs. and SS energy: 0.155 (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: 7
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -632.499038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.499038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.750596 (E_RNA)
where:
Base-Base interactions energy: -469.831
where: short stacking energy: -195.873
Base-Backbone interact. energy: 1.985
local terms energy: -164.905230
where:
bonds (distance) C4'-P energy: -19.561
bonds (distance) P-C4' energy: -25.355
flat angles C4'-P-C4' energy: -41.259
flat angles P-C4'-P energy: -27.300
tors. eta vs tors. theta energy: -51.429
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -620.820371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.820371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.299564 (E_RNA)
where:
Base-Base interactions energy: -458.153
where: short stacking energy: -196.330
Base-Backbone interact. energy: 0.496
local terms energy: -163.642257
where:
bonds (distance) C4'-P energy: -28.426
bonds (distance) P-C4' energy: -25.053
flat angles C4'-P-C4' energy: -43.320
flat angles P-C4'-P energy: -13.967
tors. eta vs tors. theta energy: -52.876
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -600.834838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.834838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.761445 (E_RNA)
where:
Base-Base interactions energy: -440.546
where: short stacking energy: -170.835
Base-Backbone interact. energy: -1.670
local terms energy: -159.545259
where:
bonds (distance) C4'-P energy: -26.759
bonds (distance) P-C4' energy: -36.804
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -25.405
tors. eta vs tors. theta energy: -40.605
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -752.123782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.123782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.382140 (E_RNA)
where:
Base-Base interactions energy: -547.170
where: short stacking energy: -216.051
Base-Backbone interact. energy: -0.472
local terms energy: -204.740802
where:
bonds (distance) C4'-P energy: -33.843
bonds (distance) P-C4' energy: -39.283
flat angles C4'-P-C4' energy: -41.746
flat angles P-C4'-P energy: -32.855
tors. eta vs tors. theta energy: -57.014
Dist. restrs. and SS energy: 0.258 (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: 2
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -710.795578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.795578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.957560 (E_RNA)
where:
Base-Base interactions energy: -506.474
where: short stacking energy: -214.927
Base-Backbone interact. energy: -0.499
local terms energy: -203.984129
where:
bonds (distance) C4'-P energy: -31.933
bonds (distance) P-C4' energy: -35.936
flat angles C4'-P-C4' energy: -44.302
flat angles P-C4'-P energy: -28.868
tors. eta vs tors. theta energy: -62.945
Dist. restrs. and SS energy: 0.162 (S_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: 478
Temperature: 1.000000
Total energy: -682.444869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.444869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.901812 (E_RNA)
where:
Base-Base interactions energy: -478.106
where: short stacking energy: -190.473
Base-Backbone interact. energy: -0.556
local terms energy: -204.239816
where:
bonds (distance) C4'-P energy: -40.159
bonds (distance) P-C4' energy: -39.497
flat angles C4'-P-C4' energy: -43.428
flat angles P-C4'-P energy: -32.708
tors. eta vs tors. theta energy: -48.447
Dist. restrs. and SS energy: 0.457 (S_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: 478
Temperature: 1.050000
Total energy: -669.968810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.968810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.216775 (E_RNA)
where:
Base-Base interactions energy: -471.434
where: short stacking energy: -194.423
Base-Backbone interact. energy: -0.487
local terms energy: -198.295636
where:
bonds (distance) C4'-P energy: -34.506
bonds (distance) P-C4' energy: -42.380
flat angles C4'-P-C4' energy: -41.137
flat angles P-C4'-P energy: -29.630
tors. eta vs tors. theta energy: -50.643
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -672.860640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.860640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.485043 (E_RNA)
where:
Base-Base interactions energy: -477.654
where: short stacking energy: -204.733
Base-Backbone interact. energy: 0.156
local terms energy: -195.986613
where:
bonds (distance) C4'-P energy: -30.999
bonds (distance) P-C4' energy: -40.970
flat angles C4'-P-C4' energy: -42.350
flat angles P-C4'-P energy: -26.972
tors. eta vs tors. theta energy: -54.697
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: 5
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -664.249565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.249565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.447392 (E_RNA)
where:
Base-Base interactions energy: -471.057
where: short stacking energy: -198.191
Base-Backbone interact. energy: -0.247
local terms energy: -193.143012
where:
bonds (distance) C4'-P energy: -42.100
bonds (distance) P-C4' energy: -34.591
flat angles C4'-P-C4' energy: -37.999
flat angles P-C4'-P energy: -27.149
tors. eta vs tors. theta energy: -51.305
Dist. restrs. and SS energy: 0.198 (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: 7
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -645.172325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.172325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.851303 (E_RNA)
where:
Base-Base interactions energy: -464.597
where: short stacking energy: -176.709
Base-Backbone interact. energy: -0.241
local terms energy: -181.012828
where:
bonds (distance) C4'-P energy: -35.338
bonds (distance) P-C4' energy: -34.098
flat angles C4'-P-C4' energy: -41.337
flat angles P-C4'-P energy: -23.202
tors. eta vs tors. theta energy: -47.038
Dist. restrs. and SS energy: 0.679 (S_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: 478
Temperature: 1.250000
Total energy: -618.879482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.879482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.474037 (E_RNA)
where:
Base-Base interactions energy: -448.790
where: short stacking energy: -180.584
Base-Backbone interact. energy: -0.107
local terms energy: -171.576740
where:
bonds (distance) C4'-P energy: -34.414
bonds (distance) P-C4' energy: -35.549
flat angles C4'-P-C4' energy: -32.550
flat angles P-C4'-P energy: -17.695
tors. eta vs tors. theta energy: -51.369
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -627.379286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.379286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.691812 (E_RNA)
where:
Base-Base interactions energy: -439.591
where: short stacking energy: -174.909
Base-Backbone interact. energy: -0.605
local terms energy: -187.495538
where:
bonds (distance) C4'-P energy: -34.508
bonds (distance) P-C4' energy: -31.292
flat angles C4'-P-C4' energy: -42.149
flat angles P-C4'-P energy: -28.239
tors. eta vs tors. theta energy: -51.307
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -586.397460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.397460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.959137 (E_RNA)
where:
Base-Base interactions energy: -429.749
where: short stacking energy: -162.125
Base-Backbone interact. energy: -0.151
local terms energy: -157.059756
where:
bonds (distance) C4'-P energy: -35.622
bonds (distance) P-C4' energy: -35.612
flat angles C4'-P-C4' energy: -27.375
flat angles P-C4'-P energy: -19.714
tors. eta vs tors. theta energy: -38.737
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -743.088272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.088272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.663357 (E_RNA)
where:
Base-Base interactions energy: -548.758
where: short stacking energy: -220.869
Base-Backbone interact. energy: 0.888
local terms energy: -195.793843
where:
bonds (distance) C4'-P energy: -24.978
bonds (distance) P-C4' energy: -35.194
flat angles C4'-P-C4' energy: -44.785
flat angles P-C4'-P energy: -31.881
tors. eta vs tors. theta energy: -58.956
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -709.701907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.701907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.030305 (E_RNA)
where:
Base-Base interactions energy: -499.288
where: short stacking energy: -208.745
Base-Backbone interact. energy: 0.921
local terms energy: -211.662894
where:
bonds (distance) C4'-P energy: -37.512
bonds (distance) P-C4' energy: -40.198
flat angles C4'-P-C4' energy: -44.977
flat angles P-C4'-P energy: -29.416
tors. eta vs tors. theta energy: -59.561
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -676.761181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.761181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.388613 (E_RNA)
where:
Base-Base interactions energy: -469.121
where: short stacking energy: -197.027
Base-Backbone interact. energy: -0.071
local terms energy: -208.196834
where:
bonds (distance) C4'-P energy: -40.083
bonds (distance) P-C4' energy: -42.610
flat angles C4'-P-C4' energy: -44.117
flat angles P-C4'-P energy: -29.173
tors. eta vs tors. theta energy: -52.213
Dist. restrs. and SS energy: 0.627 (S_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: 479
Temperature: 1.050000
Total energy: -681.433573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.433573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.867588 (E_RNA)
where:
Base-Base interactions energy: -472.014
where: short stacking energy: -199.262
Base-Backbone interact. energy: -0.659
local terms energy: -209.194585
where:
bonds (distance) C4'-P energy: -36.856
bonds (distance) P-C4' energy: -40.760
flat angles C4'-P-C4' energy: -43.905
flat angles P-C4'-P energy: -30.159
tors. eta vs tors. theta energy: -57.515
Dist. restrs. and SS energy: 0.434 (S_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: 479
Temperature: 1.100000
Total energy: -673.390564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.390564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.622395 (E_RNA)
where:
Base-Base interactions energy: -485.117
where: short stacking energy: -204.624
Base-Backbone interact. energy: -0.476
local terms energy: -188.029412
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -35.994
flat angles C4'-P-C4' energy: -42.760
flat angles P-C4'-P energy: -24.515
tors. eta vs tors. theta energy: -57.283
Dist. restrs. and SS energy: 0.232 (S_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: 479
Temperature: 1.150000
Total energy: -667.418175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.418175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.525244 (E_RNA)
where:
Base-Base interactions energy: -472.542
where: short stacking energy: -195.253
Base-Backbone interact. energy: -0.697
local terms energy: -194.285761
where:
bonds (distance) C4'-P energy: -40.277
bonds (distance) P-C4' energy: -38.493
flat angles C4'-P-C4' energy: -34.299
flat angles P-C4'-P energy: -28.297
tors. eta vs tors. theta energy: -52.920
Dist. restrs. and SS energy: 0.107 (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: 5
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -648.159239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.159239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.807623 (E_RNA)
where:
Base-Base interactions energy: -463.867
where: short stacking energy: -193.566
Base-Backbone interact. energy: -0.070
local terms energy: -184.870535
where:
bonds (distance) C4'-P energy: -34.667
bonds (distance) P-C4' energy: -32.119
flat angles C4'-P-C4' energy: -45.357
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -50.816
Dist. restrs. and SS energy: 0.648 (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: 6
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -624.391976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.391976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.654326 (E_RNA)
where:
Base-Base interactions energy: -451.538
where: short stacking energy: -177.617
Base-Backbone interact. energy: -0.330
local terms energy: -172.786311
where:
bonds (distance) C4'-P energy: -37.210
bonds (distance) P-C4' energy: -34.767
flat angles C4'-P-C4' energy: -33.583
flat angles P-C4'-P energy: -17.735
tors. eta vs tors. theta energy: -49.491
Dist. restrs. and SS energy: 0.262 (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: 9
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -587.223843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.223843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.751607 (E_RNA)
where:
Base-Base interactions energy: -415.277
where: short stacking energy: -160.346
Base-Backbone interact. energy: -0.996
local terms energy: -171.478246
where:
bonds (distance) C4'-P energy: -35.444
bonds (distance) P-C4' energy: -33.434
flat angles C4'-P-C4' energy: -44.076
flat angles P-C4'-P energy: -18.403
tors. eta vs tors. theta energy: -40.121
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -604.026665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.026665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.094254 (E_RNA)
where:
Base-Base interactions energy: -425.263
where: short stacking energy: -177.768
Base-Backbone interact. energy: -0.428
local terms energy: -179.403238
where:
bonds (distance) C4'-P energy: -34.238
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -41.578
flat angles P-C4'-P energy: -28.226
tors. eta vs tors. theta energy: -48.390
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -755.429135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.429135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.678522 (E_RNA)
where:
Base-Base interactions energy: -553.309
where: short stacking energy: -221.060
Base-Backbone interact. energy: -2.125
local terms energy: -200.244814
where:
bonds (distance) C4'-P energy: -36.570
bonds (distance) P-C4' energy: -32.778
flat angles C4'-P-C4' energy: -40.346
flat angles P-C4'-P energy: -33.769
tors. eta vs tors. theta energy: -56.782
Dist. restrs. and SS energy: 0.249 (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: 2
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -710.421752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.421752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.514460 (E_RNA)
where:
Base-Base interactions energy: -516.412
where: short stacking energy: -217.542
Base-Backbone interact. energy: -0.095
local terms energy: -194.007931
where:
bonds (distance) C4'-P energy: -27.904
bonds (distance) P-C4' energy: -35.300
flat angles C4'-P-C4' energy: -39.444
flat angles P-C4'-P energy: -33.117
tors. eta vs tors. theta energy: -58.244
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -678.201764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.201764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.398077 (E_RNA)
where:
Base-Base interactions energy: -480.544
where: short stacking energy: -206.563
Base-Backbone interact. energy: -0.579
local terms energy: -197.275122
where:
bonds (distance) C4'-P energy: -29.060
bonds (distance) P-C4' energy: -37.437
flat angles C4'-P-C4' energy: -44.018
flat angles P-C4'-P energy: -28.539
tors. eta vs tors. theta energy: -58.221
Dist. restrs. and SS energy: 0.196 (S_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: 480
Temperature: 1.050000
Total energy: -671.954392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.954392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.087665 (E_RNA)
where:
Base-Base interactions energy: -470.557
where: short stacking energy: -188.750
Base-Backbone interact. energy: 1.752
local terms energy: -203.282979
where:
bonds (distance) C4'-P energy: -37.538
bonds (distance) P-C4' energy: -38.606
flat angles C4'-P-C4' energy: -42.567
flat angles P-C4'-P energy: -32.899
tors. eta vs tors. theta energy: -51.674
Dist. restrs. and SS energy: 0.133 (S_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: 480
Temperature: 1.100000
Total energy: -668.523088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.523088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.061998 (E_RNA)
where:
Base-Base interactions energy: -470.239
where: short stacking energy: -199.025
Base-Backbone interact. energy: -0.196
local terms energy: -198.626005
where:
bonds (distance) C4'-P energy: -39.233
bonds (distance) P-C4' energy: -40.613
flat angles C4'-P-C4' energy: -38.448
flat angles P-C4'-P energy: -28.273
tors. eta vs tors. theta energy: -52.060
Dist. restrs. and SS energy: 0.539 (S_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: 480
Temperature: 1.150000
Total energy: -653.488770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.488770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.793822 (E_RNA)
where:
Base-Base interactions energy: -461.202
where: short stacking energy: -198.792
Base-Backbone interact. energy: 0.974
local terms energy: -193.565851
where:
bonds (distance) C4'-P energy: -30.966
bonds (distance) P-C4' energy: -40.013
flat angles C4'-P-C4' energy: -44.799
flat angles P-C4'-P energy: -26.738
tors. eta vs tors. theta energy: -51.051
Dist. restrs. and SS energy: 0.305 (S_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: 480
Temperature: 1.200000
Total energy: -645.181995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.181995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.157403 (E_RNA)
where:
Base-Base interactions energy: -456.072
where: short stacking energy: -185.103
Base-Backbone interact. energy: -0.208
local terms energy: -189.876556
where:
bonds (distance) C4'-P energy: -34.104
bonds (distance) P-C4' energy: -32.398
flat angles C4'-P-C4' energy: -37.749
flat angles P-C4'-P energy: -27.515
tors. eta vs tors. theta energy: -58.111
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -638.942170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.942170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.161340 (E_RNA)
where:
Base-Base interactions energy: -454.722
where: short stacking energy: -196.720
Base-Backbone interact. energy: -0.108
local terms energy: -184.331318
where:
bonds (distance) C4'-P energy: -33.718
bonds (distance) P-C4' energy: -31.243
flat angles C4'-P-C4' energy: -37.666
flat angles P-C4'-P energy: -26.147
tors. eta vs tors. theta energy: -55.557
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -615.890349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.890349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.661580 (E_RNA)
where:
Base-Base interactions energy: -447.438
where: short stacking energy: -189.080
Base-Backbone interact. energy: 0.903
local terms energy: -170.126050
where:
bonds (distance) C4'-P energy: -32.569
bonds (distance) P-C4' energy: -19.417
flat angles C4'-P-C4' energy: -37.203
flat angles P-C4'-P energy: -25.832
tors. eta vs tors. theta energy: -55.104
Dist. restrs. and SS energy: 0.771 (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: 9
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -597.240297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.240297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.473804 (E_RNA)
where:
Base-Base interactions energy: -423.671
where: short stacking energy: -168.711
Base-Backbone interact. energy: -0.110
local terms energy: -173.692887
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -36.834
flat angles P-C4'-P energy: -26.975
tors. eta vs tors. theta energy: -47.558
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -753.202001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.202001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.662547 (E_RNA)
where:
Base-Base interactions energy: -547.746
where: short stacking energy: -221.030
Base-Backbone interact. energy: 1.084
local terms energy: -207.000830
where:
bonds (distance) C4'-P energy: -39.645
bonds (distance) P-C4' energy: -40.980
flat angles C4'-P-C4' energy: -43.451
flat angles P-C4'-P energy: -26.585
tors. eta vs tors. theta energy: -56.339
Dist. restrs. and SS energy: 0.461 (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: 2
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -716.076590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.076590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.386250 (E_RNA)
where:
Base-Base interactions energy: -510.885
where: short stacking energy: -219.947
Base-Backbone interact. energy: -0.450
local terms energy: -205.050650
where:
bonds (distance) C4'-P energy: -38.720
bonds (distance) P-C4' energy: -37.459
flat angles C4'-P-C4' energy: -44.568
flat angles P-C4'-P energy: -29.914
tors. eta vs tors. theta energy: -54.389
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -697.186101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.186101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.328682 (E_RNA)
where:
Base-Base interactions energy: -496.421
where: short stacking energy: -210.452
Base-Backbone interact. energy: -0.419
local terms energy: -200.488445
where:
bonds (distance) C4'-P energy: -34.723
bonds (distance) P-C4' energy: -30.728
flat angles C4'-P-C4' energy: -47.450
flat angles P-C4'-P energy: -25.507
tors. eta vs tors. theta energy: -62.079
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -680.110442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.110442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.660259 (E_RNA)
where:
Base-Base interactions energy: -494.961
where: short stacking energy: -211.698
Base-Backbone interact. energy: -0.095
local terms energy: -185.604175
where:
bonds (distance) C4'-P energy: -30.335
bonds (distance) P-C4' energy: -34.341
flat angles C4'-P-C4' energy: -41.020
flat angles P-C4'-P energy: -24.891
tors. eta vs tors. theta energy: -55.017
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -673.526144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.526144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.086709 (E_RNA)
where:
Base-Base interactions energy: -475.548
where: short stacking energy: -193.738
Base-Backbone interact. energy: 0.106
local terms energy: -198.644655
where:
bonds (distance) C4'-P energy: -40.081
bonds (distance) P-C4' energy: -35.851
flat angles C4'-P-C4' energy: -42.355
flat angles P-C4'-P energy: -19.879
tors. eta vs tors. theta energy: -60.478
Dist. restrs. and SS energy: 0.561 (S_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: 481
Temperature: 1.150000
Total energy: -651.882272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.882272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.197920 (E_RNA)
where:
Base-Base interactions energy: -466.602
where: short stacking energy: -189.637
Base-Backbone interact. energy: -0.139
local terms energy: -185.456866
where:
bonds (distance) C4'-P energy: -31.429
bonds (distance) P-C4' energy: -30.108
flat angles C4'-P-C4' energy: -40.159
flat angles P-C4'-P energy: -28.506
tors. eta vs tors. theta energy: -55.255
Dist. restrs. and SS energy: 0.316 (S_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: 481
Temperature: 1.200000
Total energy: -627.667794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.667794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.183433 (E_RNA)
where:
Base-Base interactions energy: -451.113
where: short stacking energy: -172.900
Base-Backbone interact. energy: -0.331
local terms energy: -176.739774
where:
bonds (distance) C4'-P energy: -33.886
bonds (distance) P-C4' energy: -34.587
flat angles C4'-P-C4' energy: -40.764
flat angles P-C4'-P energy: -20.769
tors. eta vs tors. theta energy: -46.734
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -623.930271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.930271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.774685 (E_RNA)
where:
Base-Base interactions energy: -452.124
where: short stacking energy: -181.069
Base-Backbone interact. energy: -0.920
local terms energy: -171.731142
where:
bonds (distance) C4'-P energy: -26.661
bonds (distance) P-C4' energy: -34.122
flat angles C4'-P-C4' energy: -34.166
flat angles P-C4'-P energy: -24.651
tors. eta vs tors. theta energy: -52.130
Dist. restrs. and SS energy: 0.844 (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: 5
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -626.271985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.271985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.577520 (E_RNA)
where:
Base-Base interactions energy: -463.500
where: short stacking energy: -193.398
Base-Backbone interact. energy: 1.864
local terms energy: -164.941295
where:
bonds (distance) C4'-P energy: -36.681
bonds (distance) P-C4' energy: -25.199
flat angles C4'-P-C4' energy: -25.648
flat angles P-C4'-P energy: -22.326
tors. eta vs tors. theta energy: -55.088
Dist. restrs. and SS energy: 0.306 (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: 9
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -586.522119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.522119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.252046 (E_RNA)
where:
Base-Base interactions energy: -431.293
where: short stacking energy: -179.663
Base-Backbone interact. energy: -0.132
local terms energy: -155.827232
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -35.704
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -42.599
Dist. restrs. and SS energy: 0.730 (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: 3
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -757.648074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.648074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.019051 (E_RNA)
where:
Base-Base interactions energy: -546.922
where: short stacking energy: -209.644
Base-Backbone interact. energy: -0.423
local terms energy: -210.674514
where:
bonds (distance) C4'-P energy: -36.210
bonds (distance) P-C4' energy: -42.851
flat angles C4'-P-C4' energy: -40.945
flat angles P-C4'-P energy: -31.168
tors. eta vs tors. theta energy: -59.501
Dist. restrs. and SS energy: 0.371 (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: 2
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -693.545063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.545063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.968636 (E_RNA)
where:
Base-Base interactions energy: -491.063
where: short stacking energy: -207.615
Base-Backbone interact. energy: -0.144
local terms energy: -202.761375
where:
bonds (distance) C4'-P energy: -36.545
bonds (distance) P-C4' energy: -35.072
flat angles C4'-P-C4' energy: -43.918
flat angles P-C4'-P energy: -34.502
tors. eta vs tors. theta energy: -52.725
Dist. restrs. and SS energy: 0.424 (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: 10
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -681.010906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.010906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.598415 (E_RNA)
where:
Base-Base interactions energy: -489.651
where: short stacking energy: -208.357
Base-Backbone interact. energy: -0.286
local terms energy: -191.661067
where:
bonds (distance) C4'-P energy: -32.017
bonds (distance) P-C4' energy: -37.811
flat angles C4'-P-C4' energy: -38.896
flat angles P-C4'-P energy: -32.892
tors. eta vs tors. theta energy: -50.044
Dist. restrs. and SS energy: 0.588 (S_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: 482
Temperature: 1.050000
Total energy: -689.754460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.754460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.906100 (E_RNA)
where:
Base-Base interactions energy: -478.080
where: short stacking energy: -191.741
Base-Backbone interact. energy: -0.256
local terms energy: -211.569979
where:
bonds (distance) C4'-P energy: -39.582
bonds (distance) P-C4' energy: -39.419
flat angles C4'-P-C4' energy: -44.928
flat angles P-C4'-P energy: -34.387
tors. eta vs tors. theta energy: -53.254
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -645.258726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.258726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.513467 (E_RNA)
where:
Base-Base interactions energy: -460.353
where: short stacking energy: -186.986
Base-Backbone interact. energy: 1.451
local terms energy: -186.611884
where:
bonds (distance) C4'-P energy: -29.739
bonds (distance) P-C4' energy: -32.982
flat angles C4'-P-C4' energy: -41.345
flat angles P-C4'-P energy: -26.787
tors. eta vs tors. theta energy: -55.759
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -648.836076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.836076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.095721 (E_RNA)
where:
Base-Base interactions energy: -477.278
where: short stacking energy: -191.743
Base-Backbone interact. energy: -0.297
local terms energy: -171.521348
where:
bonds (distance) C4'-P energy: -35.107
bonds (distance) P-C4' energy: -30.050
flat angles C4'-P-C4' energy: -31.269
flat angles P-C4'-P energy: -24.019
tors. eta vs tors. theta energy: -51.077
Dist. restrs. and SS energy: 0.260 (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: 8
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -626.408123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.408123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.800026 (E_RNA)
where:
Base-Base interactions energy: -454.766
where: short stacking energy: -186.903
Base-Backbone interact. energy: -0.871
local terms energy: -171.162961
where:
bonds (distance) C4'-P energy: -29.654
bonds (distance) P-C4' energy: -32.640
flat angles C4'-P-C4' energy: -38.251
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -51.941
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -633.867609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.867609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.591206 (E_RNA)
where:
Base-Base interactions energy: -449.907
where: short stacking energy: -184.252
Base-Backbone interact. energy: -0.132
local terms energy: -184.551818
where:
bonds (distance) C4'-P energy: -38.343
bonds (distance) P-C4' energy: -28.221
flat angles C4'-P-C4' energy: -36.435
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -58.454
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -611.736620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.736620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.978528 (E_RNA)
where:
Base-Base interactions energy: -432.018
where: short stacking energy: -173.928
Base-Backbone interact. energy: -1.485
local terms energy: -178.476152
where:
bonds (distance) C4'-P energy: -32.833
bonds (distance) P-C4' energy: -23.918
flat angles C4'-P-C4' energy: -41.662
flat angles P-C4'-P energy: -32.850
tors. eta vs tors. theta energy: -47.214
Dist. restrs. and SS energy: 0.242 (S_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: -603.534905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.534905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.455575 (E_RNA)
where:
Base-Base interactions energy: -430.258
where: short stacking energy: -176.217
Base-Backbone interact. energy: -1.100
local terms energy: -173.097811
where:
bonds (distance) C4'-P energy: -23.769
bonds (distance) P-C4' energy: -33.294
flat angles C4'-P-C4' energy: -38.833
flat angles P-C4'-P energy: -31.170
tors. eta vs tors. theta energy: -46.032
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -750.487636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.487636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.539402 (E_RNA)
where:
Base-Base interactions energy: -550.291
where: short stacking energy: -219.601
Base-Backbone interact. energy: 1.037
local terms energy: -201.285316
where:
bonds (distance) C4'-P energy: -32.187
bonds (distance) P-C4' energy: -33.508
flat angles C4'-P-C4' energy: -42.091
flat angles P-C4'-P energy: -29.397
tors. eta vs tors. theta energy: -64.102
Dist. restrs. and SS energy: 0.052 (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: 2
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -696.475183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.475183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.541569 (E_RNA)
where:
Base-Base interactions energy: -481.944
where: short stacking energy: -203.151
Base-Backbone interact. energy: -0.747
local terms energy: -213.850987
where:
bonds (distance) C4'-P energy: -37.455
bonds (distance) P-C4' energy: -43.623
flat angles C4'-P-C4' energy: -43.226
flat angles P-C4'-P energy: -29.226
tors. eta vs tors. theta energy: -60.321
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -675.121820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.121820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.239426 (E_RNA)
where:
Base-Base interactions energy: -483.850
where: short stacking energy: -207.935
Base-Backbone interact. energy: -0.338
local terms energy: -191.050977
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -38.860
flat angles C4'-P-C4' energy: -44.028
flat angles P-C4'-P energy: -29.334
tors. eta vs tors. theta energy: -50.062
Dist. restrs. and SS energy: 0.118 (S_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: 483
Temperature: 1.050000
Total energy: -674.929141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.929141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.392865 (E_RNA)
where:
Base-Base interactions energy: -475.332
where: short stacking energy: -196.860
Base-Backbone interact. energy: -0.162
local terms energy: -199.898657
where:
bonds (distance) C4'-P energy: -31.507
bonds (distance) P-C4' energy: -41.593
flat angles C4'-P-C4' energy: -40.938
flat angles P-C4'-P energy: -28.831
tors. eta vs tors. theta energy: -57.030
Dist. restrs. and SS energy: 0.464 (S_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: 483
Temperature: 1.100000
Total energy: -668.706250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.706250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.009178 (E_RNA)
where:
Base-Base interactions energy: -473.980
where: short stacking energy: -200.136
Base-Backbone interact. energy: -0.138
local terms energy: -194.891204
where:
bonds (distance) C4'-P energy: -37.266
bonds (distance) P-C4' energy: -29.234
flat angles C4'-P-C4' energy: -40.214
flat angles P-C4'-P energy: -33.538
tors. eta vs tors. theta energy: -54.639
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -663.579027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.579027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.987356 (E_RNA)
where:
Base-Base interactions energy: -474.686
where: short stacking energy: -200.741
Base-Backbone interact. energy: 1.441
local terms energy: -190.742266
where:
bonds (distance) C4'-P energy: -30.123
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -38.381
flat angles P-C4'-P energy: -34.835
tors. eta vs tors. theta energy: -57.065
Dist. restrs. and SS energy: 0.408 (S_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: 483
Temperature: 1.200000
Total energy: -646.159471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.159471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.362003 (E_RNA)
where:
Base-Base interactions energy: -465.424
where: short stacking energy: -191.815
Base-Backbone interact. energy: -0.454
local terms energy: -180.483468
where:
bonds (distance) C4'-P energy: -31.883
bonds (distance) P-C4' energy: -30.252
flat angles C4'-P-C4' energy: -40.975
flat angles P-C4'-P energy: -24.463
tors. eta vs tors. theta energy: -52.910
Dist. restrs. and SS energy: 0.203 (S_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: 483
Temperature: 1.250000
Total energy: -620.242473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.242473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.992634 (E_RNA)
where:
Base-Base interactions energy: -440.383
where: short stacking energy: -172.111
Base-Backbone interact. energy: -0.985
local terms energy: -179.624626
where:
bonds (distance) C4'-P energy: -35.927
bonds (distance) P-C4' energy: -33.375
flat angles C4'-P-C4' energy: -33.383
flat angles P-C4'-P energy: -27.078
tors. eta vs tors. theta energy: -49.862
Dist. restrs. and SS energy: 0.750 (S_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: 483
Temperature: 1.300000
Total energy: -611.690900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.690900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.005581 (E_RNA)
where:
Base-Base interactions energy: -437.866
where: short stacking energy: -178.322
Base-Backbone interact. energy: -0.267
local terms energy: -174.872567
where:
bonds (distance) C4'-P energy: -30.275
bonds (distance) P-C4' energy: -32.674
flat angles C4'-P-C4' energy: -36.095
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -50.713
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -598.199200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.199200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.301026 (E_RNA)
where:
Base-Base interactions energy: -439.408
where: short stacking energy: -177.988
Base-Backbone interact. energy: 0.590
local terms energy: -160.483154
where:
bonds (distance) C4'-P energy: -22.806
bonds (distance) P-C4' energy: -37.705
flat angles C4'-P-C4' energy: -26.970
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -50.302
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: 1, replica: 3
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -750.458348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.458348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.752334 (E_RNA)
where:
Base-Base interactions energy: -540.196
where: short stacking energy: -208.654
Base-Backbone interact. energy: -0.677
local terms energy: -209.878881
where:
bonds (distance) C4'-P energy: -38.346
bonds (distance) P-C4' energy: -39.120
flat angles C4'-P-C4' energy: -40.510
flat angles P-C4'-P energy: -33.451
tors. eta vs tors. theta energy: -58.451
Dist. restrs. and SS energy: 0.294 (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: 2
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -699.749262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.749262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.212670 (E_RNA)
where:
Base-Base interactions energy: -491.371
where: short stacking energy: -208.051
Base-Backbone interact. energy: -0.326
local terms energy: -208.515420
where:
bonds (distance) C4'-P energy: -41.227
bonds (distance) P-C4' energy: -40.917
flat angles C4'-P-C4' energy: -41.194
flat angles P-C4'-P energy: -27.577
tors. eta vs tors. theta energy: -57.601
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -699.325922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.325922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.548016 (E_RNA)
where:
Base-Base interactions energy: -494.504
where: short stacking energy: -208.033
Base-Backbone interact. energy: 0.241
local terms energy: -205.284574
where:
bonds (distance) C4'-P energy: -36.772
bonds (distance) P-C4' energy: -39.066
flat angles C4'-P-C4' energy: -43.500
flat angles P-C4'-P energy: -30.445
tors. eta vs tors. theta energy: -55.501
Dist. restrs. and SS energy: 0.222 (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: 4
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -675.638524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.638524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.822515 (E_RNA)
where:
Base-Base interactions energy: -488.825
where: short stacking energy: -195.496
Base-Backbone interact. energy: -0.391
local terms energy: -186.606898
where:
bonds (distance) C4'-P energy: -39.228
bonds (distance) P-C4' energy: -33.209
flat angles C4'-P-C4' energy: -34.586
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -54.610
Dist. restrs. and SS energy: 0.184 (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: 7
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -681.240484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.240484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.342057 (E_RNA)
where:
Base-Base interactions energy: -492.300
where: short stacking energy: -210.106
Base-Backbone interact. energy: -0.550
local terms energy: -188.491194
where:
bonds (distance) C4'-P energy: -26.530
bonds (distance) P-C4' energy: -36.931
flat angles C4'-P-C4' energy: -43.384
flat angles P-C4'-P energy: -29.626
tors. eta vs tors. theta energy: -52.020
Dist. restrs. and SS energy: 0.102 (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: 1
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -657.969794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.969794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.624579 (E_RNA)
where:
Base-Base interactions energy: -465.026
where: short stacking energy: -197.570
Base-Backbone interact. energy: -0.228
local terms energy: -193.370303
where:
bonds (distance) C4'-P energy: -36.976
bonds (distance) P-C4' energy: -33.658
flat angles C4'-P-C4' energy: -42.023
flat angles P-C4'-P energy: -26.033
tors. eta vs tors. theta energy: -54.680
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -630.236665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.236665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.658684 (E_RNA)
where:
Base-Base interactions energy: -455.568
where: short stacking energy: -180.839
Base-Backbone interact. energy: -0.228
local terms energy: -174.862775
where:
bonds (distance) C4'-P energy: -32.294
bonds (distance) P-C4' energy: -28.257
flat angles C4'-P-C4' energy: -37.776
flat angles P-C4'-P energy: -26.388
tors. eta vs tors. theta energy: -50.149
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -639.045419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.045419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.229179 (E_RNA)
where:
Base-Base interactions energy: -456.985
where: short stacking energy: -184.159
Base-Backbone interact. energy: -0.750
local terms energy: -181.494173
where:
bonds (distance) C4'-P energy: -40.439
bonds (distance) P-C4' energy: -31.637
flat angles C4'-P-C4' energy: -40.632
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -47.337
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -602.821840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.821840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.571687 (E_RNA)
where:
Base-Base interactions energy: -436.970
where: short stacking energy: -170.423
Base-Backbone interact. energy: -0.779
local terms energy: -165.823157
where:
bonds (distance) C4'-P energy: -29.951
bonds (distance) P-C4' energy: -32.410
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -19.872
tors. eta vs tors. theta energy: -52.283
Dist. restrs. and SS energy: 0.750 (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: 6
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -612.670671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.670671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.928431 (E_RNA)
where:
Base-Base interactions energy: -440.544
where: short stacking energy: -171.366
Base-Backbone interact. energy: -0.183
local terms energy: -172.201732
where:
bonds (distance) C4'-P energy: -36.432
bonds (distance) P-C4' energy: -31.913
flat angles C4'-P-C4' energy: -34.980
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -46.064
Dist. restrs. and SS energy: 0.258 (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/tester-c6b0f54e_01
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==================================
temp. level: 1, replica: 3
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -750.606037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.606037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.000190 (E_RNA)
where:
Base-Base interactions energy: -543.410
where: short stacking energy: -218.224
Base-Backbone interact. energy: -0.773
local terms energy: -206.817006
where:
bonds (distance) C4'-P energy: -38.138
bonds (distance) P-C4' energy: -40.384
flat angles C4'-P-C4' energy: -45.715
flat angles P-C4'-P energy: -27.087
tors. eta vs tors. theta energy: -55.493
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -697.347015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.347015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.565952 (E_RNA)
where:
Base-Base interactions energy: -490.890
where: short stacking energy: -207.467
Base-Backbone interact. energy: -0.071
local terms energy: -206.604634
where:
bonds (distance) C4'-P energy: -33.499
bonds (distance) P-C4' energy: -41.545
flat angles C4'-P-C4' energy: -39.831
flat angles P-C4'-P energy: -30.847
tors. eta vs tors. theta energy: -60.883
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -697.615361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.615361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.151695 (E_RNA)
where:
Base-Base interactions energy: -486.000
where: short stacking energy: -205.813
Base-Backbone interact. energy: -0.049
local terms energy: -212.102780
where:
bonds (distance) C4'-P energy: -38.741
bonds (distance) P-C4' energy: -38.548
flat angles C4'-P-C4' energy: -44.208
flat angles P-C4'-P energy: -30.079
tors. eta vs tors. theta energy: -60.527
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -682.407692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.407692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.515396 (E_RNA)
where:
Base-Base interactions energy: -469.389
where: short stacking energy: -199.038
Base-Backbone interact. energy: -0.765
local terms energy: -213.360969
where:
bonds (distance) C4'-P energy: -40.908
bonds (distance) P-C4' energy: -39.269
flat angles C4'-P-C4' energy: -42.420
flat angles P-C4'-P energy: -32.247
tors. eta vs tors. theta energy: -58.517
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -666.105960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.105960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.603151 (E_RNA)
where:
Base-Base interactions energy: -483.639
where: short stacking energy: -200.476
Base-Backbone interact. energy: -1.892
local terms energy: -181.072738
where:
bonds (distance) C4'-P energy: -31.781
bonds (distance) P-C4' energy: -22.789
flat angles C4'-P-C4' energy: -41.862
flat angles P-C4'-P energy: -27.650
tors. eta vs tors. theta energy: -56.991
Dist. restrs. and SS energy: 0.497 (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: 485
Temperature: 1.150000
Total energy: -659.956158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.956158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.277113 (E_RNA)
where:
Base-Base interactions energy: -473.629
where: short stacking energy: -196.835
Base-Backbone interact. energy: -0.537
local terms energy: -186.111002
where:
bonds (distance) C4'-P energy: -34.269
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -37.428
flat angles P-C4'-P energy: -28.403
tors. eta vs tors. theta energy: -58.300
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -652.652034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.652034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.788397 (E_RNA)
where:
Base-Base interactions energy: -478.894
where: short stacking energy: -188.156
Base-Backbone interact. energy: -0.929
local terms energy: -172.965075
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -38.747
flat angles P-C4'-P energy: -28.256
tors. eta vs tors. theta energy: -50.169
Dist. restrs. and SS energy: 0.136 (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: 9
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -622.508737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.508737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.238307 (E_RNA)
where:
Base-Base interactions energy: -455.850
where: short stacking energy: -192.899
Base-Backbone interact. energy: 0.451
local terms energy: -167.839541
where:
bonds (distance) C4'-P energy: -34.581
bonds (distance) P-C4' energy: -21.012
flat angles C4'-P-C4' energy: -37.570
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -55.463
Dist. restrs. and SS energy: 0.730 (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: 8
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -621.130313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.130313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.403413 (E_RNA)
where:
Base-Base interactions energy: -450.183
where: short stacking energy: -175.539
Base-Backbone interact. energy: -0.482
local terms energy: -170.738169
where:
bonds (distance) C4'-P energy: -33.004
bonds (distance) P-C4' energy: -30.121
flat angles C4'-P-C4' energy: -34.943
flat angles P-C4'-P energy: -24.060
tors. eta vs tors. theta energy: -48.610
Dist. restrs. and SS energy: 0.273 (S_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: 485
Temperature: 1.350000
Total energy: -596.176893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.176893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.958648 (E_RNA)
where:
Base-Base interactions energy: -442.686
where: short stacking energy: -186.635
Base-Backbone interact. energy: -0.874
local terms energy: -153.397695
where:
bonds (distance) C4'-P energy: -28.629
bonds (distance) P-C4' energy: -30.535
flat angles C4'-P-C4' energy: -22.375
flat angles P-C4'-P energy: -23.980
tors. eta vs tors. theta energy: -47.878
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)