SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
8 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC_
curr_seq: _CAUAAGGCCCAACUGAAAAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC
chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.......(((((((((((((((((((((.......((((((((........((((.((......)).))))))))))))......_
chain: 2: _)))))))))))))))))))))_
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 42, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 41, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 35, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 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/WNV85-siRNA821-69fd5972/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC_
curr_seq: _CAUAAGGCCCAACUGAAAAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC
chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.......(((((((((((((((((((((.......((((((((........((((.((......)).))))))))))))......_
chain: 2: _)))))))))))))))))))))_
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 42, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 41, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 35, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.964
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC_
curr_seq: _CAUAAGGCCCAACUGAAAAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC
chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.......(((((((((((((((((((((.......((((((((........((((.((......)).))))))))))))......_
chain: 2: _)))))))))))))))))))))_
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 42, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 41, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 35, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.029
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC_
curr_seq: _CAUAAGGCCCAACUGAAAAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC
chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.......(((((((((((((((((((((.......((((((((........((((.((......)).))))))))))))......_
chain: 2: _)))))))))))))))))))))_
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 42, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 41, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 35, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.093
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC_
curr_seq: _CAUAAGGCCCAACUGAAAAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC
chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.......(((((((((((((((((((((.......((((((((........((((.((......)).))))))))))))......_
chain: 2: _)))))))))))))))))))))_
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 42, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 41, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 35, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.157
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC_
curr_seq: _CAUAAGGCCCAACUGAAAAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC
chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.......(((((((((((((((((((((.......((((((((........((((.((......)).))))))))))))......_
chain: 2: _)))))))))))))))))))))_
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 42, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 41, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 35, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.221
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC_
curr_seq: _CAUAAGGCCCAACUGAAAAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC
chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.......(((((((((((((((((((((.......((((((((........((((.((......)).))))))))))))......_
chain: 2: _)))))))))))))))))))))_
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 42, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 41, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 35, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.286
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-69fd5972/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC_
curr_seq: _CAUAAGGCCCAACUGAAAAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCCCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUUCAGC
chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.......(((((((((((((((((((((.......((((((((........((((.((......)).))))))))))))......_
chain: 2: _)))))))))))))))))))))_
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 42, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 41, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 40, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 39, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 38, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 37, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 36, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 35, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 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: 8
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 2884.097062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2884.097062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.386923 (E_RNA)
where:
Base-Base interactions energy: -12.155
where: short stacking energy: -12.155
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3309.484 (S_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: 0.964286
Total energy: 2884.097062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2884.097062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.386923 (E_RNA)
where:
Base-Base interactions energy: -12.155
where: short stacking energy: -12.155
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3309.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 2884.097062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2884.097062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.386923 (E_RNA)
where:
Base-Base interactions energy: -12.155
where: short stacking energy: -12.155
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3309.484 (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: 4
=====================================
Write number: 1
Temperature: 1.092857
Total energy: 2884.097062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2884.097062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.386923 (E_RNA)
where:
Base-Base interactions energy: -12.155
where: short stacking energy: -12.155
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3309.484 (S_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: 1.157143
Total energy: 2884.097062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2884.097062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.386923 (E_RNA)
where:
Base-Base interactions energy: -12.155
where: short stacking energy: -12.155
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3309.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 2884.097062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2884.097062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.386923 (E_RNA)
where:
Base-Base interactions energy: -12.155
where: short stacking energy: -12.155
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3309.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.285714
Total energy: 2884.097062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2884.097062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.386923 (E_RNA)
where:
Base-Base interactions energy: -12.155
where: short stacking energy: -12.155
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3309.484 (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: 1
Temperature: 1.350000
Total energy: 2884.097062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2884.097062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.386923 (E_RNA)
where:
Base-Base interactions energy: -12.155
where: short stacking energy: -12.155
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3309.484 (S_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: 45.100762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 45.100762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.429713 (E_RNA)
where:
Base-Base interactions energy: -191.454
where: short stacking energy: -180.816
Base-Backbone interact. energy: -0.152
local terms energy: -277.907552
where:
bonds (distance) C4'-P energy: -60.821
bonds (distance) P-C4' energy: -71.445
flat angles C4'-P-C4' energy: -61.397
flat angles P-C4'-P energy: -36.836
tors. eta vs tors. theta energy: -47.409
Dist. restrs. and SS energy: 510.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.084 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: 91.998941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 91.998941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.074986 (E_RNA)
where:
Base-Base interactions energy: -205.392
where: short stacking energy: -192.885
Base-Backbone interact. energy: 8.105
local terms energy: -271.365813
where:
bonds (distance) C4'-P energy: -68.445
bonds (distance) P-C4' energy: -59.260
flat angles C4'-P-C4' energy: -64.796
flat angles P-C4'-P energy: -31.351
tors. eta vs tors. theta energy: -47.514
Dist. restrs. and SS energy: 560.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: -170.345338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.345338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.745075 (E_RNA)
where:
Base-Base interactions energy: -154.239
where: short stacking energy: -119.662
Base-Backbone interact. energy: -1.175
local terms energy: -261.764214
where:
bonds (distance) C4'-P energy: -69.628
bonds (distance) P-C4' energy: -62.854
flat angles C4'-P-C4' energy: -55.308
flat angles P-C4'-P energy: -38.189
tors. eta vs tors. theta energy: -35.786
Dist. restrs. and SS energy: 245.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: 192.367801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 192.367801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.543692 (E_RNA)
where:
Base-Base interactions energy: -125.531
where: short stacking energy: -108.537
Base-Backbone interact. energy: -1.548
local terms energy: -230.399840
where:
bonds (distance) C4'-P energy: -66.083
bonds (distance) P-C4' energy: -59.338
flat angles C4'-P-C4' energy: -52.938
flat angles P-C4'-P energy: -27.299
tors. eta vs tors. theta energy: -24.742
Dist. restrs. and SS energy: 537.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 11.935 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.157143
Total energy: -326.723229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.723229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.208779 (E_RNA)
where:
Base-Base interactions energy: -185.789
where: short stacking energy: -132.426
Base-Backbone interact. energy: -0.127
local terms energy: -241.293391
where:
bonds (distance) C4'-P energy: -55.315
bonds (distance) P-C4' energy: -68.097
flat angles C4'-P-C4' energy: -64.216
flat angles P-C4'-P energy: -28.957
tors. eta vs tors. theta energy: -24.708
Dist. restrs. and SS energy: 100.486 (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: 6
=====================================
Write number: 2
Temperature: 1.221429
Total energy: 133.479894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 133.479894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.194220 (E_RNA)
where:
Base-Base interactions energy: -124.498
where: short stacking energy: -104.450
Base-Backbone interact. energy: 0.279
local terms energy: -206.975222
where:
bonds (distance) C4'-P energy: -59.653
bonds (distance) P-C4' energy: -56.593
flat angles C4'-P-C4' energy: -47.500
flat angles P-C4'-P energy: -26.177
tors. eta vs tors. theta energy: -17.052
Dist. restrs. and SS energy: 464.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: 78.198610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 78.198610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.878375 (E_RNA)
where:
Base-Base interactions energy: -133.065
where: short stacking energy: -109.381
Base-Backbone interact. energy: 0.190
local terms energy: -171.111595
where:
bonds (distance) C4'-P energy: -41.964
bonds (distance) P-C4' energy: -53.032
flat angles C4'-P-C4' energy: -46.887
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -8.512
Dist. restrs. and SS energy: 382.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -189.511634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.511634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.337855 (E_RNA)
where:
Base-Base interactions energy: -110.117
where: short stacking energy: -79.502
Base-Backbone interact. energy: -0.106
local terms energy: -181.114629
where:
bonds (distance) C4'-P energy: -52.068
bonds (distance) P-C4' energy: -53.710
flat angles C4'-P-C4' energy: -49.268
flat angles P-C4'-P energy: -22.266
tors. eta vs tors. theta energy: -3.803
Dist. restrs. and SS energy: 101.826 (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: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -339.835421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.835421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.424366 (E_RNA)
where:
Base-Base interactions energy: -283.250
where: short stacking energy: -190.667
Base-Backbone interact. energy: -0.206
local terms energy: -253.968830
where:
bonds (distance) C4'-P energy: -65.565
bonds (distance) P-C4' energy: -58.171
flat angles C4'-P-C4' energy: -47.635
flat angles P-C4'-P energy: -36.862
tors. eta vs tors. theta energy: -45.735
Dist. restrs. and SS energy: 197.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.964286
Total energy: -499.897326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.897326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.808778 (E_RNA)
where:
Base-Base interactions energy: -299.314
where: short stacking energy: -150.141
Base-Backbone interact. energy: -2.039
local terms energy: -249.455039
where:
bonds (distance) C4'-P energy: -64.905
bonds (distance) P-C4' energy: -62.031
flat angles C4'-P-C4' energy: -57.883
flat angles P-C4'-P energy: -31.489
tors. eta vs tors. theta energy: -33.147
Dist. restrs. and SS energy: 50.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.028571
Total energy: -449.589518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.589518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.412318 (E_RNA)
where:
Base-Base interactions energy: -314.029
where: short stacking energy: -217.235
Base-Backbone interact. energy: 1.814
local terms energy: -258.860420
where:
bonds (distance) C4'-P energy: -53.401
bonds (distance) P-C4' energy: -64.573
flat angles C4'-P-C4' energy: -52.340
flat angles P-C4'-P energy: -36.798
tors. eta vs tors. theta energy: -51.749
Dist. restrs. and SS energy: 120.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -569.194841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.194841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.415478 (E_RNA)
where:
Base-Base interactions energy: -364.233
where: short stacking energy: -152.138
Base-Backbone interact. energy: 0.931
local terms energy: -235.113848
where:
bonds (distance) C4'-P energy: -50.144
bonds (distance) P-C4' energy: -67.445
flat angles C4'-P-C4' energy: -52.504
flat angles P-C4'-P energy: -31.842
tors. eta vs tors. theta energy: -33.179
Dist. restrs. and SS energy: 29.221 (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: 3
Temperature: 1.157143
Total energy: -327.008321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.008321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.320917 (E_RNA)
where:
Base-Base interactions energy: -255.745
where: short stacking energy: -144.443
Base-Backbone interact. energy: 0.780
local terms energy: -205.356479
where:
bonds (distance) C4'-P energy: -63.773
bonds (distance) P-C4' energy: -62.605
flat angles C4'-P-C4' energy: -38.445
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -18.184
Dist. restrs. and SS energy: 133.313 (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: 7
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -330.181309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.181309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.054162 (E_RNA)
where:
Base-Base interactions energy: -230.577
where: short stacking energy: -102.983
Base-Backbone interact. energy: -1.275
local terms energy: -184.291919
where:
bonds (distance) C4'-P energy: -53.172
bonds (distance) P-C4' energy: -60.553
flat angles C4'-P-C4' energy: -45.760
flat angles P-C4'-P energy: -17.871
tors. eta vs tors. theta energy: -6.936
Dist. restrs. and SS energy: 82.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.090 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.285714
Total energy: -310.480355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.480355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.370981 (E_RNA)
where:
Base-Base interactions energy: -198.372
where: short stacking energy: -87.303
Base-Backbone interact. energy: 1.490
local terms energy: -186.488932
where:
bonds (distance) C4'-P energy: -57.240
bonds (distance) P-C4' energy: -62.483
flat angles C4'-P-C4' energy: -43.153
flat angles P-C4'-P energy: -20.124
tors. eta vs tors. theta energy: -3.488
Dist. restrs. and SS energy: 72.891 (S_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: 1.350000
Total energy: -364.940994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.940994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.364687 (E_RNA)
where:
Base-Base interactions energy: -229.380
where: short stacking energy: -99.754
Base-Backbone interact. energy: 3.233
local terms energy: -192.589758
where:
bonds (distance) C4'-P energy: -50.700
bonds (distance) P-C4' energy: -48.081
flat angles C4'-P-C4' energy: -52.694
flat angles P-C4'-P energy: -34.134
tors. eta vs tors. theta energy: -6.980
Dist. restrs. and SS energy: 53.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -630.403555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.403555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.415665 (E_RNA)
where:
Base-Base interactions energy: -385.614
where: short stacking energy: -152.638
Base-Backbone interact. energy: -1.465
local terms energy: -281.460485
where:
bonds (distance) C4'-P energy: -66.130
bonds (distance) P-C4' energy: -68.961
flat angles C4'-P-C4' energy: -64.809
flat angles P-C4'-P energy: -39.342
tors. eta vs tors. theta energy: -42.218
Dist. restrs. and SS energy: 38.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.964286
Total energy: -548.846693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.846693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.350124 (E_RNA)
where:
Base-Base interactions energy: -353.865
where: short stacking energy: -189.782
Base-Backbone interact. energy: -2.289
local terms energy: -275.196742
where:
bonds (distance) C4'-P energy: -49.577
bonds (distance) P-C4' energy: -72.641
flat angles C4'-P-C4' energy: -67.984
flat angles P-C4'-P energy: -39.351
tors. eta vs tors. theta energy: -45.644
Dist. restrs. and SS energy: 82.503 (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: 4
Temperature: 1.028571
Total energy: -671.064169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.064169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.419232 (E_RNA)
where:
Base-Base interactions energy: -429.935
where: short stacking energy: -178.298
Base-Backbone interact. energy: -0.042
local terms energy: -265.811399
where:
bonds (distance) C4'-P energy: -58.571
bonds (distance) P-C4' energy: -64.896
flat angles C4'-P-C4' energy: -60.704
flat angles P-C4'-P energy: -42.258
tors. eta vs tors. theta energy: -39.383
Dist. restrs. and SS energy: 23.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.092857
Total energy: -576.343085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.343085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.466897 (E_RNA)
where:
Base-Base interactions energy: -389.451
where: short stacking energy: -163.425
Base-Backbone interact. energy: 2.462
local terms energy: -232.478569
where:
bonds (distance) C4'-P energy: -58.042
bonds (distance) P-C4' energy: -59.885
flat angles C4'-P-C4' energy: -58.320
flat angles P-C4'-P energy: -33.405
tors. eta vs tors. theta energy: -22.825
Dist. restrs. and SS energy: 43.124 (S_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: 4
Temperature: 1.157143
Total energy: -514.920643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.920643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.051014 (E_RNA)
where:
Base-Base interactions energy: -349.788
where: short stacking energy: -164.547
Base-Backbone interact. energy: -0.476
local terms energy: -226.786561
where:
bonds (distance) C4'-P energy: -47.850
bonds (distance) P-C4' energy: -61.685
flat angles C4'-P-C4' energy: -52.831
flat angles P-C4'-P energy: -35.142
tors. eta vs tors. theta energy: -29.278
Dist. restrs. and SS energy: 62.130 (S_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: 4
Temperature: 1.221429
Total energy: -475.954796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.954796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.923242 (E_RNA)
where:
Base-Base interactions energy: -316.804
where: short stacking energy: -124.357
Base-Backbone interact. energy: 3.995
local terms energy: -198.113671
where:
bonds (distance) C4'-P energy: -37.075
bonds (distance) P-C4' energy: -61.267
flat angles C4'-P-C4' energy: -56.109
flat angles P-C4'-P energy: -37.313
tors. eta vs tors. theta energy: -6.350
Dist. restrs. and SS energy: 34.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -426.053056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.053056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.306845 (E_RNA)
where:
Base-Base interactions energy: -261.396
where: short stacking energy: -115.065
Base-Backbone interact. energy: 0.401
local terms energy: -205.311391
where:
bonds (distance) C4'-P energy: -49.660
bonds (distance) P-C4' energy: -54.636
flat angles C4'-P-C4' energy: -47.598
flat angles P-C4'-P energy: -26.883
tors. eta vs tors. theta energy: -26.534
Dist. restrs. and SS energy: 40.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -409.164904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.164904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.757979 (E_RNA)
where:
Base-Base interactions energy: -246.498
where: short stacking energy: -99.580
Base-Backbone interact. energy: -1.036
local terms energy: -190.365910
where:
bonds (distance) C4'-P energy: -48.962
bonds (distance) P-C4' energy: -62.956
flat angles C4'-P-C4' energy: -38.190
flat angles P-C4'-P energy: -32.684
tors. eta vs tors. theta energy: -7.573
Dist. restrs. and SS energy: 27.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -705.631440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.631440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.864334 (E_RNA)
where:
Base-Base interactions energy: -451.757
where: short stacking energy: -187.707
Base-Backbone interact. energy: -0.714
local terms energy: -285.035345
where:
bonds (distance) C4'-P energy: -66.366
bonds (distance) P-C4' energy: -71.358
flat angles C4'-P-C4' energy: -61.324
flat angles P-C4'-P energy: -42.095
tors. eta vs tors. theta energy: -43.892
Dist. restrs. and SS energy: 31.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -736.851963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.851963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.156890 (E_RNA)
where:
Base-Base interactions energy: -487.709
where: short stacking energy: -204.455
Base-Backbone interact. energy: 0.253
local terms energy: -269.199192
where:
bonds (distance) C4'-P energy: -57.317
bonds (distance) P-C4' energy: -59.025
flat angles C4'-P-C4' energy: -57.417
flat angles P-C4'-P energy: -49.002
tors. eta vs tors. theta energy: -46.439
Dist. restrs. and SS energy: 17.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.498 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.028571
Total energy: -607.952993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.952993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.446917 (E_RNA)
where:
Base-Base interactions energy: -404.117
where: short stacking energy: -181.681
Base-Backbone interact. energy: -2.666
local terms energy: -259.663993
where:
bonds (distance) C4'-P energy: -59.205
bonds (distance) P-C4' energy: -70.578
flat angles C4'-P-C4' energy: -57.554
flat angles P-C4'-P energy: -31.418
tors. eta vs tors. theta energy: -40.910
Dist. restrs. and SS energy: 58.494 (S_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: 5
Temperature: 1.092857
Total energy: -573.401872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.401872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.887490 (E_RNA)
where:
Base-Base interactions energy: -385.188
where: short stacking energy: -134.510
Base-Backbone interact. energy: -0.664
local terms energy: -230.035666
where:
bonds (distance) C4'-P energy: -52.079
bonds (distance) P-C4' energy: -69.833
flat angles C4'-P-C4' energy: -52.551
flat angles P-C4'-P energy: -32.095
tors. eta vs tors. theta energy: -23.477
Dist. restrs. and SS energy: 42.486 (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: 4
=====================================
Write number: 5
Temperature: 1.157143
Total energy: -601.036055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.036055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.958838 (E_RNA)
where:
Base-Base interactions energy: -401.116
where: short stacking energy: -147.716
Base-Backbone interact. energy: -1.388
local terms energy: -233.454931
where:
bonds (distance) C4'-P energy: -59.394
bonds (distance) P-C4' energy: -60.000
flat angles C4'-P-C4' energy: -52.531
flat angles P-C4'-P energy: -31.963
tors. eta vs tors. theta energy: -29.566
Dist. restrs. and SS energy: 34.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -518.062040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.062040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.715112 (E_RNA)
where:
Base-Base interactions energy: -343.111
where: short stacking energy: -137.097
Base-Backbone interact. energy: -0.924
local terms energy: -209.166068
where:
bonds (distance) C4'-P energy: -57.310
bonds (distance) P-C4' energy: -54.084
flat angles C4'-P-C4' energy: -57.263
flat angles P-C4'-P energy: -21.356
tors. eta vs tors. theta energy: -19.152
Dist. restrs. and SS energy: 34.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -559.679698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.679698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.514405 (E_RNA)
where:
Base-Base interactions energy: -346.502
where: short stacking energy: -156.262
Base-Backbone interact. energy: 2.761
local terms energy: -249.857555
where:
bonds (distance) C4'-P energy: -63.709
bonds (distance) P-C4' energy: -48.442
flat angles C4'-P-C4' energy: -60.268
flat angles P-C4'-P energy: -35.797
tors. eta vs tors. theta energy: -41.642
Dist. restrs. and SS energy: 33.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -423.385851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.385851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.392167 (E_RNA)
where:
Base-Base interactions energy: -304.092
where: short stacking energy: -116.873
Base-Backbone interact. energy: 3.877
local terms energy: -162.923189
where:
bonds (distance) C4'-P energy: -48.001
bonds (distance) P-C4' energy: -46.709
flat angles C4'-P-C4' energy: -14.264
flat angles P-C4'-P energy: -42.742
tors. eta vs tors. theta energy: -11.207
Dist. restrs. and SS energy: 33.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.746 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -796.322045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.322045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.929339 (E_RNA)
where:
Base-Base interactions energy: -516.165
where: short stacking energy: -212.186
Base-Backbone interact. energy: -1.536
local terms energy: -293.516630
where:
bonds (distance) C4'-P energy: -67.391
bonds (distance) P-C4' energy: -69.249
flat angles C4'-P-C4' energy: -71.278
flat angles P-C4'-P energy: -47.397
tors. eta vs tors. theta energy: -38.203
Dist. restrs. and SS energy: 14.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -718.485550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.485550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.894327 (E_RNA)
where:
Base-Base interactions energy: -455.598
where: short stacking energy: -190.483
Base-Backbone interact. energy: -1.595
local terms energy: -288.343581
where:
bonds (distance) C4'-P energy: -68.848
bonds (distance) P-C4' energy: -72.301
flat angles C4'-P-C4' energy: -63.723
flat angles P-C4'-P energy: -34.471
tors. eta vs tors. theta energy: -49.000
Dist. restrs. and SS energy: 26.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -673.194134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.194134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.261426 (E_RNA)
where:
Base-Base interactions energy: -446.154
where: short stacking energy: -194.751
Base-Backbone interact. energy: -1.085
local terms energy: -265.099103
where:
bonds (distance) C4'-P energy: -66.958
bonds (distance) P-C4' energy: -67.060
flat angles C4'-P-C4' energy: -45.830
flat angles P-C4'-P energy: -36.192
tors. eta vs tors. theta energy: -49.059
Dist. restrs. and SS energy: 38.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -614.269705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.269705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.678090 (E_RNA)
where:
Base-Base interactions energy: -412.432
where: short stacking energy: -162.419
Base-Backbone interact. energy: -0.422
local terms energy: -234.824189
where:
bonds (distance) C4'-P energy: -61.689
bonds (distance) P-C4' energy: -76.876
flat angles C4'-P-C4' energy: -49.802
flat angles P-C4'-P energy: -14.270
tors. eta vs tors. theta energy: -32.187
Dist. restrs. and SS energy: 33.408 (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: 6
Temperature: 1.157143
Total energy: -627.669830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.669830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.622547 (E_RNA)
where:
Base-Base interactions energy: -418.479
where: short stacking energy: -156.937
Base-Backbone interact. energy: -1.534
local terms energy: -239.609693
where:
bonds (distance) C4'-P energy: -42.914
bonds (distance) P-C4' energy: -58.475
flat angles C4'-P-C4' energy: -61.023
flat angles P-C4'-P energy: -36.989
tors. eta vs tors. theta energy: -40.209
Dist. restrs. and SS energy: 31.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 6
Temperature: 1.221429
Total energy: -560.118661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.118661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.373560 (E_RNA)
where:
Base-Base interactions energy: -370.426
where: short stacking energy: -140.868
Base-Backbone interact. energy: -0.513
local terms energy: -214.930039
where:
bonds (distance) C4'-P energy: -62.397
bonds (distance) P-C4' energy: -55.894
flat angles C4'-P-C4' energy: -34.086
flat angles P-C4'-P energy: -35.391
tors. eta vs tors. theta energy: -27.161
Dist. restrs. and SS energy: 24.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -611.166291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.166291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.031640 (E_RNA)
where:
Base-Base interactions energy: -418.239
where: short stacking energy: -175.789
Base-Backbone interact. energy: 0.146
local terms energy: -221.939095
where:
bonds (distance) C4'-P energy: -51.198
bonds (distance) P-C4' energy: -61.961
flat angles C4'-P-C4' energy: -42.472
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -44.645
Dist. restrs. and SS energy: 28.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -511.001432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.001432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.127317 (E_RNA)
where:
Base-Base interactions energy: -340.396
where: short stacking energy: -141.311
Base-Backbone interact. energy: -0.594
local terms energy: -207.836691
where:
bonds (distance) C4'-P energy: -58.046
bonds (distance) P-C4' energy: -46.598
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -43.481
tors. eta vs tors. theta energy: -28.656
Dist. restrs. and SS energy: 34.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.699 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -856.550269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.550269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.818956 (E_RNA)
where:
Base-Base interactions energy: -581.894
where: short stacking energy: -230.094
Base-Backbone interact. energy: -0.581
local terms energy: -289.516003
where:
bonds (distance) C4'-P energy: -67.436
bonds (distance) P-C4' energy: -62.042
flat angles C4'-P-C4' energy: -63.917
flat angles P-C4'-P energy: -46.557
tors. eta vs tors. theta energy: -49.565
Dist. restrs. and SS energy: 14.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -745.808101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.808101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.401568 (E_RNA)
where:
Base-Base interactions energy: -501.862
where: short stacking energy: -201.210
Base-Backbone interact. energy: -0.729
local terms energy: -270.946111
where:
bonds (distance) C4'-P energy: -66.349
bonds (distance) P-C4' energy: -64.585
flat angles C4'-P-C4' energy: -55.444
flat angles P-C4'-P energy: -31.053
tors. eta vs tors. theta energy: -53.515
Dist. restrs. and SS energy: 27.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -677.018103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.018103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.847364 (E_RNA)
where:
Base-Base interactions energy: -482.501
where: short stacking energy: -176.089
Base-Backbone interact. energy: 0.025
local terms energy: -221.370404
where:
bonds (distance) C4'-P energy: -59.034
bonds (distance) P-C4' energy: -47.509
flat angles C4'-P-C4' energy: -32.895
flat angles P-C4'-P energy: -40.500
tors. eta vs tors. theta energy: -41.433
Dist. restrs. and SS energy: 26.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -696.057309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.057309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.914141 (E_RNA)
where:
Base-Base interactions energy: -462.072
where: short stacking energy: -186.694
Base-Backbone interact. energy: -2.189
local terms energy: -252.660431
where:
bonds (distance) C4'-P energy: -45.596
bonds (distance) P-C4' energy: -56.220
flat angles C4'-P-C4' energy: -68.975
flat angles P-C4'-P energy: -42.836
tors. eta vs tors. theta energy: -39.034
Dist. restrs. and SS energy: 18.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -597.044010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.044010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.246083 (E_RNA)
where:
Base-Base interactions energy: -406.744
where: short stacking energy: -170.345
Base-Backbone interact. energy: -2.289
local terms energy: -219.213347
where:
bonds (distance) C4'-P energy: -49.562
bonds (distance) P-C4' energy: -65.444
flat angles C4'-P-C4' energy: -47.619
flat angles P-C4'-P energy: -30.250
tors. eta vs tors. theta energy: -26.338
Dist. restrs. and SS energy: 31.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -667.380638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.380638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.772733 (E_RNA)
where:
Base-Base interactions energy: -458.162
where: short stacking energy: -177.214
Base-Backbone interact. energy: 2.516
local terms energy: -244.495523
where:
bonds (distance) C4'-P energy: -58.766
bonds (distance) P-C4' energy: -51.226
flat angles C4'-P-C4' energy: -57.479
flat angles P-C4'-P energy: -31.096
tors. eta vs tors. theta energy: -45.928
Dist. restrs. and SS energy: 32.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -584.669800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.669800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.827187 (E_RNA)
where:
Base-Base interactions energy: -415.462
where: short stacking energy: -163.857
Base-Backbone interact. energy: -1.626
local terms energy: -193.542209
where:
bonds (distance) C4'-P energy: -42.988
bonds (distance) P-C4' energy: -49.448
flat angles C4'-P-C4' energy: -47.160
flat angles P-C4'-P energy: -32.733
tors. eta vs tors. theta energy: -21.213
Dist. restrs. and SS energy: 25.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -531.640802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.640802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.583960 (E_RNA)
where:
Base-Base interactions energy: -365.370
where: short stacking energy: -139.419
Base-Backbone interact. energy: 3.140
local terms energy: -200.136268
where:
bonds (distance) C4'-P energy: -45.866
bonds (distance) P-C4' energy: -54.695
flat angles C4'-P-C4' energy: -43.421
flat angles P-C4'-P energy: -35.619
tors. eta vs tors. theta energy: -20.535
Dist. restrs. and SS energy: 27.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.782 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -873.759545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.759545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.108445 (E_RNA)
where:
Base-Base interactions energy: -577.155
where: short stacking energy: -238.076
Base-Backbone interact. energy: -0.726
local terms energy: -305.254075
where:
bonds (distance) C4'-P energy: -71.840
bonds (distance) P-C4' energy: -68.458
flat angles C4'-P-C4' energy: -61.751
flat angles P-C4'-P energy: -44.152
tors. eta vs tors. theta energy: -59.052
Dist. restrs. and SS energy: 8.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -777.117009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.117009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.932459 (E_RNA)
where:
Base-Base interactions energy: -525.613
where: short stacking energy: -214.042
Base-Backbone interact. energy: -0.540
local terms energy: -279.779347
where:
bonds (distance) C4'-P energy: -57.686
bonds (distance) P-C4' energy: -68.902
flat angles C4'-P-C4' energy: -56.414
flat angles P-C4'-P energy: -44.788
tors. eta vs tors. theta energy: -51.990
Dist. restrs. and SS energy: 28.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -712.168155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.168155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.020919 (E_RNA)
where:
Base-Base interactions energy: -484.481
where: short stacking energy: -185.508
Base-Backbone interact. energy: -0.943
local terms energy: -248.841864
where:
bonds (distance) C4'-P energy: -63.635
bonds (distance) P-C4' energy: -59.703
flat angles C4'-P-C4' energy: -48.179
flat angles P-C4'-P energy: -35.403
tors. eta vs tors. theta energy: -41.921
Dist. restrs. and SS energy: 20.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -735.076821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.076821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.126783 (E_RNA)
where:
Base-Base interactions energy: -498.871
where: short stacking energy: -193.135
Base-Backbone interact. energy: -1.066
local terms energy: -250.514966
where:
bonds (distance) C4'-P energy: -62.378
bonds (distance) P-C4' energy: -54.054
flat angles C4'-P-C4' energy: -59.880
flat angles P-C4'-P energy: -33.690
tors. eta vs tors. theta energy: -40.513
Dist. restrs. and SS energy: 14.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -702.948396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.948396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.937248 (E_RNA)
where:
Base-Base interactions energy: -477.263
where: short stacking energy: -201.076
Base-Backbone interact. energy: 0.169
local terms energy: -262.932987
where:
bonds (distance) C4'-P energy: -51.402
bonds (distance) P-C4' energy: -59.506
flat angles C4'-P-C4' energy: -55.743
flat angles P-C4'-P energy: -36.138
tors. eta vs tors. theta energy: -60.144
Dist. restrs. and SS energy: 35.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -630.716522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.716522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.639858 (E_RNA)
where:
Base-Base interactions energy: -444.163
where: short stacking energy: -179.976
Base-Backbone interact. energy: 0.172
local terms energy: -220.906534
where:
bonds (distance) C4'-P energy: -43.970
bonds (distance) P-C4' energy: -63.274
flat angles C4'-P-C4' energy: -43.110
flat angles P-C4'-P energy: -27.740
tors. eta vs tors. theta energy: -42.812
Dist. restrs. and SS energy: 33.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -592.563285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.563285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.210663 (E_RNA)
where:
Base-Base interactions energy: -422.212
where: short stacking energy: -169.543
Base-Backbone interact. energy: -0.811
local terms energy: -196.188520
where:
bonds (distance) C4'-P energy: -48.980
bonds (distance) P-C4' energy: -52.107
flat angles C4'-P-C4' energy: -53.619
flat angles P-C4'-P energy: -17.312
tors. eta vs tors. theta energy: -24.170
Dist. restrs. and SS energy: 26.647 (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: 6
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -546.892173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.892173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.445111 (E_RNA)
where:
Base-Base interactions energy: -388.891
where: short stacking energy: -162.294
Base-Backbone interact. energy: -1.628
local terms energy: -189.137254
where:
bonds (distance) C4'-P energy: -44.880
bonds (distance) P-C4' energy: -58.275
flat angles C4'-P-C4' energy: -39.905
flat angles P-C4'-P energy: -17.396
tors. eta vs tors. theta energy: -28.682
Dist. restrs. and SS energy: 29.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.212 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -920.927700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.927700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.704368 (E_RNA)
where:
Base-Base interactions energy: -634.982
where: short stacking energy: -258.335
Base-Backbone interact. energy: -1.369
local terms energy: -296.209889
where:
bonds (distance) C4'-P energy: -57.905
bonds (distance) P-C4' energy: -70.553
flat angles C4'-P-C4' energy: -62.960
flat angles P-C4'-P energy: -44.435
tors. eta vs tors. theta energy: -60.357
Dist. restrs. and SS energy: 10.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -810.086471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.086471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.268208 (E_RNA)
where:
Base-Base interactions energy: -551.616
where: short stacking energy: -240.417
Base-Backbone interact. energy: 0.214
local terms energy: -278.901610
where:
bonds (distance) C4'-P energy: -57.892
bonds (distance) P-C4' energy: -63.518
flat angles C4'-P-C4' energy: -58.075
flat angles P-C4'-P energy: -38.133
tors. eta vs tors. theta energy: -61.284
Dist. restrs. and SS energy: 19.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -727.544206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.544206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.886386 (E_RNA)
where:
Base-Base interactions energy: -496.636
where: short stacking energy: -191.019
Base-Backbone interact. energy: -0.219
local terms energy: -254.031294
where:
bonds (distance) C4'-P energy: -60.852
bonds (distance) P-C4' energy: -61.497
flat angles C4'-P-C4' energy: -53.449
flat angles P-C4'-P energy: -35.895
tors. eta vs tors. theta energy: -42.339
Dist. restrs. and SS energy: 23.342 (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: 4
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -716.012008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.012008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.467508 (E_RNA)
where:
Base-Base interactions energy: -488.716
where: short stacking energy: -171.680
Base-Backbone interact. energy: -2.147
local terms energy: -248.717221
where:
bonds (distance) C4'-P energy: -61.123
bonds (distance) P-C4' energy: -62.248
flat angles C4'-P-C4' energy: -54.316
flat angles P-C4'-P energy: -36.744
tors. eta vs tors. theta energy: -34.286
Dist. restrs. and SS energy: 22.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -710.761316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.761316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.930851 (E_RNA)
where:
Base-Base interactions energy: -477.648
where: short stacking energy: -174.299
Base-Backbone interact. energy: -0.500
local terms energy: -258.782546
where:
bonds (distance) C4'-P energy: -62.943
bonds (distance) P-C4' energy: -58.563
flat angles C4'-P-C4' energy: -50.098
flat angles P-C4'-P energy: -34.593
tors. eta vs tors. theta energy: -52.586
Dist. restrs. and SS energy: 26.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -669.983376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.983376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.559970 (E_RNA)
where:
Base-Base interactions energy: -450.822
where: short stacking energy: -169.289
Base-Backbone interact. energy: -2.156
local terms energy: -238.582532
where:
bonds (distance) C4'-P energy: -53.888
bonds (distance) P-C4' energy: -60.007
flat angles C4'-P-C4' energy: -60.158
flat angles P-C4'-P energy: -27.649
tors. eta vs tors. theta energy: -36.882
Dist. restrs. and SS energy: 21.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -623.149389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.149389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.682744 (E_RNA)
where:
Base-Base interactions energy: -449.586
where: short stacking energy: -192.555
Base-Backbone interact. energy: -0.299
local terms energy: -199.797938
where:
bonds (distance) C4'-P energy: -39.352
bonds (distance) P-C4' energy: -52.885
flat angles C4'-P-C4' energy: -50.251
flat angles P-C4'-P energy: -15.671
tors. eta vs tors. theta energy: -41.640
Dist. restrs. and SS energy: 26.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -529.081431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.081431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.160805 (E_RNA)
where:
Base-Base interactions energy: -377.651
where: short stacking energy: -152.909
Base-Backbone interact. energy: 0.335
local terms energy: -196.330809
where:
bonds (distance) C4'-P energy: -45.099
bonds (distance) P-C4' energy: -67.545
flat angles C4'-P-C4' energy: -43.343
flat angles P-C4'-P energy: -16.055
tors. eta vs tors. theta energy: -24.288
Dist. restrs. and SS energy: 40.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.486 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -921.373097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.373097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.442641 (E_RNA)
where:
Base-Base interactions energy: -642.695
where: short stacking energy: -267.138
Base-Backbone interact. energy: 3.329
local terms energy: -290.575856
where:
bonds (distance) C4'-P energy: -63.483
bonds (distance) P-C4' energy: -65.962
flat angles C4'-P-C4' energy: -56.007
flat angles P-C4'-P energy: -40.181
tors. eta vs tors. theta energy: -64.944
Dist. restrs. and SS energy: 7.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -842.587353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.587353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.781960 (E_RNA)
where:
Base-Base interactions energy: -574.545
where: short stacking energy: -248.819
Base-Backbone interact. energy: -0.884
local terms energy: -285.690227
where:
bonds (distance) C4'-P energy: -66.253
bonds (distance) P-C4' energy: -63.110
flat angles C4'-P-C4' energy: -54.894
flat angles P-C4'-P energy: -33.331
tors. eta vs tors. theta energy: -68.103
Dist. restrs. and SS energy: 18.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -734.120056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.120056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.493256 (E_RNA)
where:
Base-Base interactions energy: -493.270
where: short stacking energy: -204.005
Base-Backbone interact. energy: -0.613
local terms energy: -258.196645
where:
bonds (distance) C4'-P energy: -59.009
bonds (distance) P-C4' energy: -60.517
flat angles C4'-P-C4' energy: -55.892
flat angles P-C4'-P energy: -37.840
tors. eta vs tors. theta energy: -44.939
Dist. restrs. and SS energy: 15.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -655.130502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.130502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.049748 (E_RNA)
where:
Base-Base interactions energy: -440.059
where: short stacking energy: -162.439
Base-Backbone interact. energy: 0.021
local terms energy: -246.416280
where:
bonds (distance) C4'-P energy: -72.972
bonds (distance) P-C4' energy: -50.961
flat angles C4'-P-C4' energy: -46.545
flat angles P-C4'-P energy: -43.137
tors. eta vs tors. theta energy: -32.801
Dist. restrs. and SS energy: 29.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -749.105426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.105426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.020586 (E_RNA)
where:
Base-Base interactions energy: -508.531
where: short stacking energy: -216.252
Base-Backbone interact. energy: -1.190
local terms energy: -266.299810
where:
bonds (distance) C4'-P energy: -57.261
bonds (distance) P-C4' energy: -70.090
flat angles C4'-P-C4' energy: -42.335
flat angles P-C4'-P energy: -44.515
tors. eta vs tors. theta energy: -52.099
Dist. restrs. and SS energy: 26.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -672.418169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.418169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.559829 (E_RNA)
where:
Base-Base interactions energy: -454.618
where: short stacking energy: -198.819
Base-Backbone interact. energy: 1.764
local terms energy: -248.705459
where:
bonds (distance) C4'-P energy: -60.571
bonds (distance) P-C4' energy: -58.293
flat angles C4'-P-C4' energy: -60.835
flat angles P-C4'-P energy: -30.928
tors. eta vs tors. theta energy: -38.079
Dist. restrs. and SS energy: 29.142 (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: 10
Temperature: 1.285714
Total energy: -601.442630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.442630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.997667 (E_RNA)
where:
Base-Base interactions energy: -419.613
where: short stacking energy: -179.119
Base-Backbone interact. energy: -0.600
local terms energy: -205.784718
where:
bonds (distance) C4'-P energy: -53.785
bonds (distance) P-C4' energy: -43.043
flat angles C4'-P-C4' energy: -51.606
flat angles P-C4'-P energy: -25.042
tors. eta vs tors. theta energy: -32.308
Dist. restrs. and SS energy: 24.555 (S_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: 10
Temperature: 1.350000
Total energy: -540.155930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.155930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.220892 (E_RNA)
where:
Base-Base interactions energy: -354.546
where: short stacking energy: -142.675
Base-Backbone interact. energy: 1.250
local terms energy: -211.333046
where:
bonds (distance) C4'-P energy: -53.425
bonds (distance) P-C4' energy: -57.803
flat angles C4'-P-C4' energy: -46.538
flat angles P-C4'-P energy: -31.655
tors. eta vs tors. theta energy: -21.911
Dist. restrs. and SS energy: 20.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.407 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -936.485650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.485650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.002332 (E_RNA)
where:
Base-Base interactions energy: -649.428
where: short stacking energy: -262.651
Base-Backbone interact. energy: -0.837
local terms energy: -292.050168
where:
bonds (distance) C4'-P energy: -64.181
bonds (distance) P-C4' energy: -64.940
flat angles C4'-P-C4' energy: -63.316
flat angles P-C4'-P energy: -39.869
tors. eta vs tors. theta energy: -59.745
Dist. restrs. and SS energy: 5.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -817.519526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.519526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.499891 (E_RNA)
where:
Base-Base interactions energy: -550.868
where: short stacking energy: -217.010
Base-Backbone interact. energy: -3.292
local terms energy: -280.339439
where:
bonds (distance) C4'-P energy: -60.545
bonds (distance) P-C4' energy: -64.205
flat angles C4'-P-C4' energy: -58.415
flat angles P-C4'-P energy: -36.277
tors. eta vs tors. theta energy: -60.897
Dist. restrs. and SS energy: 16.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -783.964706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.964706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.702593 (E_RNA)
where:
Base-Base interactions energy: -532.663
where: short stacking energy: -210.222
Base-Backbone interact. energy: 1.150
local terms energy: -275.732914
where:
bonds (distance) C4'-P energy: -61.010
bonds (distance) P-C4' energy: -67.158
flat angles C4'-P-C4' energy: -65.091
flat angles P-C4'-P energy: -39.793
tors. eta vs tors. theta energy: -42.681
Dist. restrs. and SS energy: 22.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -800.592278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.592278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.144932 (E_RNA)
where:
Base-Base interactions energy: -564.397
where: short stacking energy: -226.128
Base-Backbone interact. energy: 4.403
local terms energy: -263.285449
where:
bonds (distance) C4'-P energy: -61.351
bonds (distance) P-C4' energy: -71.117
flat angles C4'-P-C4' energy: -59.503
flat angles P-C4'-P energy: -22.023
tors. eta vs tors. theta energy: -49.291
Dist. restrs. and SS energy: 21.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -665.938429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.938429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.921363 (E_RNA)
where:
Base-Base interactions energy: -450.808
where: short stacking energy: -179.253
Base-Backbone interact. energy: 0.912
local terms energy: -238.726160
where:
bonds (distance) C4'-P energy: -59.457
bonds (distance) P-C4' energy: -68.586
flat angles C4'-P-C4' energy: -46.118
flat angles P-C4'-P energy: -22.423
tors. eta vs tors. theta energy: -42.142
Dist. restrs. and SS energy: 21.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -695.553072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.553072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.214648 (E_RNA)
where:
Base-Base interactions energy: -483.122
where: short stacking energy: -191.941
Base-Backbone interact. energy: -0.423
local terms energy: -228.669873
where:
bonds (distance) C4'-P energy: -51.386
bonds (distance) P-C4' energy: -53.912
flat angles C4'-P-C4' energy: -58.070
flat angles P-C4'-P energy: -27.834
tors. eta vs tors. theta energy: -37.467
Dist. restrs. and SS energy: 16.662 (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: 2
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -606.747968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.747968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.515777 (E_RNA)
where:
Base-Base interactions energy: -409.409
where: short stacking energy: -162.882
Base-Backbone interact. energy: 1.296
local terms energy: -219.402099
where:
bonds (distance) C4'-P energy: -47.833
bonds (distance) P-C4' energy: -62.941
flat angles C4'-P-C4' energy: -48.017
flat angles P-C4'-P energy: -26.357
tors. eta vs tors. theta energy: -34.253
Dist. restrs. and SS energy: 20.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -531.603137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.603137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.446103 (E_RNA)
where:
Base-Base interactions energy: -364.310
where: short stacking energy: -137.043
Base-Backbone interact. energy: -0.272
local terms energy: -196.764964
where:
bonds (distance) C4'-P energy: -59.452
bonds (distance) P-C4' energy: -51.635
flat angles C4'-P-C4' energy: -41.382
flat angles P-C4'-P energy: -27.181
tors. eta vs tors. theta energy: -17.115
Dist. restrs. and SS energy: 27.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -939.132520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.132520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.885312 (E_RNA)
where:
Base-Base interactions energy: -671.698
where: short stacking energy: -263.902
Base-Backbone interact. energy: -0.989
local terms energy: -276.341007
where:
bonds (distance) C4'-P energy: -44.194
bonds (distance) P-C4' energy: -67.230
flat angles C4'-P-C4' energy: -63.846
flat angles P-C4'-P energy: -37.244
tors. eta vs tors. theta energy: -63.826
Dist. restrs. and SS energy: 8.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -845.685583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.685583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.671666 (E_RNA)
where:
Base-Base interactions energy: -577.479
where: short stacking energy: -233.564
Base-Backbone interact. energy: -0.917
local terms energy: -280.274927
where:
bonds (distance) C4'-P energy: -65.289
bonds (distance) P-C4' energy: -71.195
flat angles C4'-P-C4' energy: -60.275
flat angles P-C4'-P energy: -27.987
tors. eta vs tors. theta energy: -55.529
Dist. restrs. and SS energy: 12.986 (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: 4
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -831.751304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.751304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.387817 (E_RNA)
where:
Base-Base interactions energy: -572.037
where: short stacking energy: -218.099
Base-Backbone interact. energy: -2.895
local terms energy: -273.233887
where:
bonds (distance) C4'-P energy: -56.582
bonds (distance) P-C4' energy: -67.429
flat angles C4'-P-C4' energy: -59.758
flat angles P-C4'-P energy: -39.174
tors. eta vs tors. theta energy: -50.291
Dist. restrs. and SS energy: 15.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -852.610135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.610135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.308762 (E_RNA)
where:
Base-Base interactions energy: -589.349
where: short stacking energy: -232.794
Base-Backbone interact. energy: -1.217
local terms energy: -279.743111
where:
bonds (distance) C4'-P energy: -55.850
bonds (distance) P-C4' energy: -56.430
flat angles C4'-P-C4' energy: -64.902
flat angles P-C4'-P energy: -41.490
tors. eta vs tors. theta energy: -61.071
Dist. restrs. and SS energy: 17.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -731.884692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.884692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.272912 (E_RNA)
where:
Base-Base interactions energy: -519.364
where: short stacking energy: -200.188
Base-Backbone interact. energy: 3.502
local terms energy: -229.412059
where:
bonds (distance) C4'-P energy: -50.007
bonds (distance) P-C4' energy: -48.085
flat angles C4'-P-C4' energy: -54.084
flat angles P-C4'-P energy: -40.826
tors. eta vs tors. theta energy: -36.410
Dist. restrs. and SS energy: 13.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -652.386417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.386417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.096098 (E_RNA)
where:
Base-Base interactions energy: -440.744
where: short stacking energy: -163.173
Base-Backbone interact. energy: -1.421
local terms energy: -227.930604
where:
bonds (distance) C4'-P energy: -53.469
bonds (distance) P-C4' energy: -65.732
flat angles C4'-P-C4' energy: -52.156
flat angles P-C4'-P energy: -32.126
tors. eta vs tors. theta energy: -24.447
Dist. restrs. and SS energy: 17.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -583.905705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.905705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.855307 (E_RNA)
where:
Base-Base interactions energy: -423.974
where: short stacking energy: -158.642
Base-Backbone interact. energy: 2.094
local terms energy: -195.320402
where:
bonds (distance) C4'-P energy: -24.460
bonds (distance) P-C4' energy: -65.624
flat angles C4'-P-C4' energy: -54.132
flat angles P-C4'-P energy: -32.005
tors. eta vs tors. theta energy: -19.099
Dist. restrs. and SS energy: 28.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.345 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -594.212278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.212278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.052021 (E_RNA)
where:
Base-Base interactions energy: -405.745
where: short stacking energy: -152.728
Base-Backbone interact. energy: -0.780
local terms energy: -215.809904
where:
bonds (distance) C4'-P energy: -61.906
bonds (distance) P-C4' energy: -50.212
flat angles C4'-P-C4' energy: -40.860
flat angles P-C4'-P energy: -39.025
tors. eta vs tors. theta energy: -23.807
Dist. restrs. and SS energy: 27.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -921.035472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.035472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.052976 (E_RNA)
where:
Base-Base interactions energy: -643.692
where: short stacking energy: -242.453
Base-Backbone interact. energy: -0.429
local terms energy: -281.578816
where:
bonds (distance) C4'-P energy: -65.811
bonds (distance) P-C4' energy: -66.693
flat angles C4'-P-C4' energy: -53.433
flat angles P-C4'-P energy: -43.391
tors. eta vs tors. theta energy: -52.251
Dist. restrs. and SS energy: 4.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -845.309114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.309114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.691641 (E_RNA)
where:
Base-Base interactions energy: -578.032
where: short stacking energy: -222.269
Base-Backbone interact. energy: 0.344
local terms energy: -281.003674
where:
bonds (distance) C4'-P energy: -63.457
bonds (distance) P-C4' energy: -65.709
flat angles C4'-P-C4' energy: -52.815
flat angles P-C4'-P energy: -42.566
tors. eta vs tors. theta energy: -56.457
Dist. restrs. and SS energy: 13.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -864.246100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.246100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.741116 (E_RNA)
where:
Base-Base interactions energy: -603.413
where: short stacking energy: -222.815
Base-Backbone interact. energy: -0.006
local terms energy: -275.322424
where:
bonds (distance) C4'-P energy: -61.812
bonds (distance) P-C4' energy: -67.279
flat angles C4'-P-C4' energy: -59.163
flat angles P-C4'-P energy: -34.249
tors. eta vs tors. theta energy: -52.820
Dist. restrs. and SS energy: 14.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -877.160965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.160965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.284713 (E_RNA)
where:
Base-Base interactions energy: -615.933
where: short stacking energy: -259.113
Base-Backbone interact. energy: 2.144
local terms energy: -283.495167
where:
bonds (distance) C4'-P energy: -73.390
bonds (distance) P-C4' energy: -59.223
flat angles C4'-P-C4' energy: -49.028
flat angles P-C4'-P energy: -38.549
tors. eta vs tors. theta energy: -63.306
Dist. restrs. and SS energy: 20.124 (S_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: 13
Temperature: 1.157143
Total energy: -743.379101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.379101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.829179 (E_RNA)
where:
Base-Base interactions energy: -526.208
where: short stacking energy: -205.568
Base-Backbone interact. energy: -1.014
local terms energy: -231.606469
where:
bonds (distance) C4'-P energy: -47.620
bonds (distance) P-C4' energy: -45.791
flat angles C4'-P-C4' energy: -58.798
flat angles P-C4'-P energy: -38.215
tors. eta vs tors. theta energy: -41.182
Dist. restrs. and SS energy: 15.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -644.084571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.084571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.771522 (E_RNA)
where:
Base-Base interactions energy: -456.424
where: short stacking energy: -166.858
Base-Backbone interact. energy: -0.197
local terms energy: -208.151175
where:
bonds (distance) C4'-P energy: -47.986
bonds (distance) P-C4' energy: -43.258
flat angles C4'-P-C4' energy: -59.834
flat angles P-C4'-P energy: -25.993
tors. eta vs tors. theta energy: -31.080
Dist. restrs. and SS energy: 20.687 (S_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: 13
Temperature: 1.285714
Total energy: -623.013551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.013551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.775253 (E_RNA)
where:
Base-Base interactions energy: -438.694
where: short stacking energy: -154.845
Base-Backbone interact. energy: -0.838
local terms energy: -205.684552
where:
bonds (distance) C4'-P energy: -37.860
bonds (distance) P-C4' energy: -57.039
flat angles C4'-P-C4' energy: -51.273
flat angles P-C4'-P energy: -37.919
tors. eta vs tors. theta energy: -21.594
Dist. restrs. and SS energy: 17.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.442 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -636.095152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.095152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.854015 (E_RNA)
where:
Base-Base interactions energy: -456.061
where: short stacking energy: -158.920
Base-Backbone interact. energy: 0.016
local terms energy: -201.548805
where:
bonds (distance) C4'-P energy: -49.914
bonds (distance) P-C4' energy: -46.486
flat angles C4'-P-C4' energy: -46.328
flat angles P-C4'-P energy: -29.571
tors. eta vs tors. theta energy: -29.250
Dist. restrs. and SS energy: 20.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -926.738303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.738303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.857114 (E_RNA)
where:
Base-Base interactions energy: -653.842
where: short stacking energy: -244.592
Base-Backbone interact. energy: -0.635
local terms energy: -277.902036
where:
bonds (distance) C4'-P energy: -67.361
bonds (distance) P-C4' energy: -66.318
flat angles C4'-P-C4' energy: -46.071
flat angles P-C4'-P energy: -46.257
tors. eta vs tors. theta energy: -51.895
Dist. restrs. and SS energy: 5.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -847.595023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.595023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.598169 (E_RNA)
where:
Base-Base interactions energy: -587.319
where: short stacking energy: -231.391
Base-Backbone interact. energy: -1.399
local terms energy: -270.925482
where:
bonds (distance) C4'-P energy: -62.986
bonds (distance) P-C4' energy: -65.657
flat angles C4'-P-C4' energy: -45.380
flat angles P-C4'-P energy: -41.522
tors. eta vs tors. theta energy: -55.381
Dist. restrs. and SS energy: 12.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -864.558159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.558159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.927802 (E_RNA)
where:
Base-Base interactions energy: -619.033
where: short stacking energy: -227.529
Base-Backbone interact. energy: -0.877
local terms energy: -256.017550
where:
bonds (distance) C4'-P energy: -56.849
bonds (distance) P-C4' energy: -56.601
flat angles C4'-P-C4' energy: -51.818
flat angles P-C4'-P energy: -41.990
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 11.370 (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: 8
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -871.394281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.394281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.486531 (E_RNA)
where:
Base-Base interactions energy: -586.837
where: short stacking energy: -252.180
Base-Backbone interact. energy: 1.433
local terms energy: -307.082282
where:
bonds (distance) C4'-P energy: -57.227
bonds (distance) P-C4' energy: -68.421
flat angles C4'-P-C4' energy: -70.533
flat angles P-C4'-P energy: -41.528
tors. eta vs tors. theta energy: -69.374
Dist. restrs. and SS energy: 21.092 (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: 7
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -759.496801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.496801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.837115 (E_RNA)
where:
Base-Base interactions energy: -551.951
where: short stacking energy: -221.284
Base-Backbone interact. energy: -2.072
local terms energy: -223.814445
where:
bonds (distance) C4'-P energy: -59.512
bonds (distance) P-C4' energy: -60.932
flat angles C4'-P-C4' energy: -46.227
flat angles P-C4'-P energy: -14.684
tors. eta vs tors. theta energy: -42.458
Dist. restrs. and SS energy: 18.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -657.338278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.338278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.196175 (E_RNA)
where:
Base-Base interactions energy: -452.437
where: short stacking energy: -181.654
Base-Backbone interact. energy: -0.113
local terms energy: -226.998419
where:
bonds (distance) C4'-P energy: -60.169
bonds (distance) P-C4' energy: -66.538
flat angles C4'-P-C4' energy: -48.503
flat angles P-C4'-P energy: -23.287
tors. eta vs tors. theta energy: -28.502
Dist. restrs. and SS energy: 21.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -601.392257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.392257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.176248 (E_RNA)
where:
Base-Base interactions energy: -425.430
where: short stacking energy: -140.341
Base-Backbone interact. energy: -1.902
local terms energy: -203.331474
where:
bonds (distance) C4'-P energy: -62.875
bonds (distance) P-C4' energy: -47.602
flat angles C4'-P-C4' energy: -36.452
flat angles P-C4'-P energy: -38.379
tors. eta vs tors. theta energy: -18.024
Dist. restrs. and SS energy: 24.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.488 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -685.901079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.901079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.063037 (E_RNA)
where:
Base-Base interactions energy: -497.383
where: short stacking energy: -194.226
Base-Backbone interact. energy: 1.259
local terms energy: -197.938964
where:
bonds (distance) C4'-P energy: -44.767
bonds (distance) P-C4' energy: -46.094
flat angles C4'-P-C4' energy: -37.973
flat angles P-C4'-P energy: -30.821
tors. eta vs tors. theta energy: -38.284
Dist. restrs. and SS energy: 8.162 (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: 5
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -933.692333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.692333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.331154 (E_RNA)
where:
Base-Base interactions energy: -646.784
where: short stacking energy: -251.429
Base-Backbone interact. energy: -1.315
local terms energy: -295.232771
where:
bonds (distance) C4'-P energy: -64.893
bonds (distance) P-C4' energy: -70.821
flat angles C4'-P-C4' energy: -69.360
flat angles P-C4'-P energy: -36.720
tors. eta vs tors. theta energy: -53.440
Dist. restrs. and SS energy: 9.639 (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: 3
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -873.402590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.402590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.596259 (E_RNA)
where:
Base-Base interactions energy: -600.025
where: short stacking energy: -236.611
Base-Backbone interact. energy: -1.198
local terms energy: -285.055990
where:
bonds (distance) C4'-P energy: -62.931
bonds (distance) P-C4' energy: -57.760
flat angles C4'-P-C4' energy: -69.562
flat angles P-C4'-P energy: -40.695
tors. eta vs tors. theta energy: -54.107
Dist. restrs. and SS energy: 12.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -834.598623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.598623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.341871 (E_RNA)
where:
Base-Base interactions energy: -570.862
where: short stacking energy: -217.246
Base-Backbone interact. energy: -0.031
local terms energy: -282.448565
where:
bonds (distance) C4'-P energy: -71.434
bonds (distance) P-C4' energy: -67.912
flat angles C4'-P-C4' energy: -61.108
flat angles P-C4'-P energy: -30.593
tors. eta vs tors. theta energy: -51.401
Dist. restrs. and SS energy: 18.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -849.508501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.508501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.480939 (E_RNA)
where:
Base-Base interactions energy: -604.672
where: short stacking energy: -235.506
Base-Backbone interact. energy: 0.891
local terms energy: -264.874606
where:
bonds (distance) C4'-P energy: -65.676
bonds (distance) P-C4' energy: -41.508
flat angles C4'-P-C4' energy: -63.128
flat angles P-C4'-P energy: -33.929
tors. eta vs tors. theta energy: -60.633
Dist. restrs. and SS energy: 18.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -734.364748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.364748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.002233 (E_RNA)
where:
Base-Base interactions energy: -499.493
where: short stacking energy: -181.636
Base-Backbone interact. energy: -0.506
local terms energy: -247.002815
where:
bonds (distance) C4'-P energy: -58.312
bonds (distance) P-C4' energy: -57.822
flat angles C4'-P-C4' energy: -54.162
flat angles P-C4'-P energy: -32.014
tors. eta vs tors. theta energy: -44.692
Dist. restrs. and SS energy: 12.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -694.373686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.373686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.090674 (E_RNA)
where:
Base-Base interactions energy: -489.949
where: short stacking energy: -195.630
Base-Backbone interact. energy: -1.650
local terms energy: -228.979308
where:
bonds (distance) C4'-P energy: -48.926
bonds (distance) P-C4' energy: -61.988
flat angles C4'-P-C4' energy: -45.690
flat angles P-C4'-P energy: -36.910
tors. eta vs tors. theta energy: -35.465
Dist. restrs. and SS energy: 22.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.488 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -599.932763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.932763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.982007 (E_RNA)
where:
Base-Base interactions energy: -446.679
where: short stacking energy: -144.754
Base-Backbone interact. energy: 1.439
local terms energy: -172.075648
where:
bonds (distance) C4'-P energy: -60.817
bonds (distance) P-C4' energy: -42.366
flat angles C4'-P-C4' energy: -35.388
flat angles P-C4'-P energy: -17.592
tors. eta vs tors. theta energy: -15.912
Dist. restrs. and SS energy: 13.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.334 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -681.367837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.367837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.316362 (E_RNA)
where:
Base-Base interactions energy: -475.661
where: short stacking energy: -180.267
Base-Backbone interact. energy: -0.853
local terms energy: -214.802370
where:
bonds (distance) C4'-P energy: -54.317
bonds (distance) P-C4' energy: -49.592
flat angles C4'-P-C4' energy: -52.550
flat angles P-C4'-P energy: -27.664
tors. eta vs tors. theta energy: -30.679
Dist. restrs. and SS energy: 9.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -954.678470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.678470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.488085 (E_RNA)
where:
Base-Base interactions energy: -680.903
where: short stacking energy: -258.001
Base-Backbone interact. energy: 3.398
local terms energy: -283.983521
where:
bonds (distance) C4'-P energy: -66.595
bonds (distance) P-C4' energy: -58.445
flat angles C4'-P-C4' energy: -66.213
flat angles P-C4'-P energy: -39.355
tors. eta vs tors. theta energy: -53.376
Dist. restrs. and SS energy: 6.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -819.012022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.012022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.975662 (E_RNA)
where:
Base-Base interactions energy: -566.353
where: short stacking energy: -207.686
Base-Backbone interact. energy: -1.738
local terms energy: -262.706343
where:
bonds (distance) C4'-P energy: -62.313
bonds (distance) P-C4' energy: -62.535
flat angles C4'-P-C4' energy: -48.792
flat angles P-C4'-P energy: -35.573
tors. eta vs tors. theta energy: -53.494
Dist. restrs. and SS energy: 10.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -898.712977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.712977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.081175 (E_RNA)
where:
Base-Base interactions energy: -621.715
where: short stacking energy: -267.478
Base-Backbone interact. energy: 1.614
local terms energy: -296.980422
where:
bonds (distance) C4'-P energy: -54.202
bonds (distance) P-C4' energy: -63.980
flat angles C4'-P-C4' energy: -64.351
flat angles P-C4'-P energy: -43.156
tors. eta vs tors. theta energy: -71.292
Dist. restrs. and SS energy: 18.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -820.829588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.829588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.473934 (E_RNA)
where:
Base-Base interactions energy: -585.010
where: short stacking energy: -238.320
Base-Backbone interact. energy: 1.121
local terms energy: -248.585845
where:
bonds (distance) C4'-P energy: -55.199
bonds (distance) P-C4' energy: -47.973
flat angles C4'-P-C4' energy: -57.334
flat angles P-C4'-P energy: -25.568
tors. eta vs tors. theta energy: -62.513
Dist. restrs. and SS energy: 11.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -778.930361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.930361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.918814 (E_RNA)
where:
Base-Base interactions energy: -545.663
where: short stacking energy: -202.252
Base-Backbone interact. energy: -1.644
local terms energy: -243.610942
where:
bonds (distance) C4'-P energy: -46.280
bonds (distance) P-C4' energy: -56.858
flat angles C4'-P-C4' energy: -54.959
flat angles P-C4'-P energy: -38.073
tors. eta vs tors. theta energy: -47.440
Dist. restrs. and SS energy: 11.988 (S_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: 16
Temperature: 1.221429
Total energy: -667.810101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.810101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.519055 (E_RNA)
where:
Base-Base interactions energy: -454.685
where: short stacking energy: -178.646
Base-Backbone interact. energy: 0.910
local terms energy: -235.489711
where:
bonds (distance) C4'-P energy: -55.578
bonds (distance) P-C4' energy: -61.710
flat angles C4'-P-C4' energy: -40.969
flat angles P-C4'-P energy: -33.492
tors. eta vs tors. theta energy: -43.741
Dist. restrs. and SS energy: 20.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -698.303838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.303838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.175372 (E_RNA)
where:
Base-Base interactions energy: -488.898
where: short stacking energy: -183.391
Base-Backbone interact. energy: -3.668
local terms energy: -221.609288
where:
bonds (distance) C4'-P energy: -55.576
bonds (distance) P-C4' energy: -56.957
flat angles C4'-P-C4' energy: -47.203
flat angles P-C4'-P energy: -33.699
tors. eta vs tors. theta energy: -28.174
Dist. restrs. and SS energy: 15.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -566.066123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.066123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.232066 (E_RNA)
where:
Base-Base interactions energy: -394.317
where: short stacking energy: -147.694
Base-Backbone interact. energy: -0.804
local terms energy: -197.413846
where:
bonds (distance) C4'-P energy: -54.971
bonds (distance) P-C4' energy: -46.190
flat angles C4'-P-C4' energy: -42.812
flat angles P-C4'-P energy: -27.222
tors. eta vs tors. theta energy: -26.220
Dist. restrs. and SS energy: 25.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -953.178902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.178902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.620567 (E_RNA)
where:
Base-Base interactions energy: -646.240
where: short stacking energy: -257.227
Base-Backbone interact. energy: -1.723
local terms energy: -314.732026
where:
bonds (distance) C4'-P energy: -68.066
bonds (distance) P-C4' energy: -73.739
flat angles C4'-P-C4' energy: -69.195
flat angles P-C4'-P energy: -44.801
tors. eta vs tors. theta energy: -58.930
Dist. restrs. and SS energy: 9.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -969.992999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.992999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.587470 (E_RNA)
where:
Base-Base interactions energy: -672.806
where: short stacking energy: -291.705
Base-Backbone interact. energy: -0.990
local terms energy: -315.791560
where:
bonds (distance) C4'-P energy: -66.581
bonds (distance) P-C4' energy: -67.454
flat angles C4'-P-C4' energy: -66.294
flat angles P-C4'-P energy: -39.296
tors. eta vs tors. theta energy: -76.166
Dist. restrs. and SS energy: 19.594 (S_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: 17
Temperature: 1.028571
Total energy: -849.021131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.021131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.740312 (E_RNA)
where:
Base-Base interactions energy: -571.149
where: short stacking energy: -216.676
Base-Backbone interact. energy: -0.738
local terms energy: -290.852753
where:
bonds (distance) C4'-P energy: -70.214
bonds (distance) P-C4' energy: -67.565
flat angles C4'-P-C4' energy: -60.368
flat angles P-C4'-P energy: -33.589
tors. eta vs tors. theta energy: -59.117
Dist. restrs. and SS energy: 13.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -810.296668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.296668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.046755 (E_RNA)
where:
Base-Base interactions energy: -541.743
where: short stacking energy: -196.696
Base-Backbone interact. energy: -0.785
local terms energy: -285.519197
where:
bonds (distance) C4'-P energy: -63.716
bonds (distance) P-C4' energy: -72.272
flat angles C4'-P-C4' energy: -58.931
flat angles P-C4'-P energy: -43.027
tors. eta vs tors. theta energy: -47.574
Dist. restrs. and SS energy: 17.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -788.044984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.044984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.317512 (E_RNA)
where:
Base-Base interactions energy: -555.421
where: short stacking energy: -230.427
Base-Backbone interact. energy: -0.928
local terms energy: -244.116560
where:
bonds (distance) C4'-P energy: -51.678
bonds (distance) P-C4' energy: -58.208
flat angles C4'-P-C4' energy: -56.042
flat angles P-C4'-P energy: -32.535
tors. eta vs tors. theta energy: -45.653
Dist. restrs. and SS energy: 12.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -747.032417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.032417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.484816 (E_RNA)
where:
Base-Base interactions energy: -524.175
where: short stacking energy: -203.035
Base-Backbone interact. energy: 0.640
local terms energy: -238.949564
where:
bonds (distance) C4'-P energy: -57.116
bonds (distance) P-C4' energy: -61.406
flat angles C4'-P-C4' energy: -60.559
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -35.361
Dist. restrs. and SS energy: 15.452 (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: 1
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -656.175474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.175474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.379001 (E_RNA)
where:
Base-Base interactions energy: -457.933
where: short stacking energy: -178.576
Base-Backbone interact. energy: -1.222
local terms energy: -226.961079
where:
bonds (distance) C4'-P energy: -40.244
bonds (distance) P-C4' energy: -57.357
flat angles C4'-P-C4' energy: -44.908
flat angles P-C4'-P energy: -39.508
tors. eta vs tors. theta energy: -44.944
Dist. restrs. and SS energy: 25.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.737 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -587.734130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.734130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.882213 (E_RNA)
where:
Base-Base interactions energy: -388.329
where: short stacking energy: -136.872
Base-Backbone interact. energy: -0.113
local terms energy: -226.950999
where:
bonds (distance) C4'-P energy: -53.273
bonds (distance) P-C4' energy: -60.647
flat angles C4'-P-C4' energy: -49.363
flat angles P-C4'-P energy: -38.934
tors. eta vs tors. theta energy: -24.734
Dist. restrs. and SS energy: 25.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -961.602809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.602809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.552305 (E_RNA)
where:
Base-Base interactions energy: -678.524
where: short stacking energy: -254.970
Base-Backbone interact. energy: -0.128
local terms energy: -290.209933
where:
bonds (distance) C4'-P energy: -62.323
bonds (distance) P-C4' energy: -70.803
flat angles C4'-P-C4' energy: -62.579
flat angles P-C4'-P energy: -38.628
tors. eta vs tors. theta energy: -55.878
Dist. restrs. and SS energy: 4.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -982.523895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.523895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.734623 (E_RNA)
where:
Base-Base interactions energy: -689.323
where: short stacking energy: -289.659
Base-Backbone interact. energy: -1.515
local terms energy: -311.896270
where:
bonds (distance) C4'-P energy: -58.642
bonds (distance) P-C4' energy: -65.598
flat angles C4'-P-C4' energy: -69.494
flat angles P-C4'-P energy: -44.931
tors. eta vs tors. theta energy: -73.231
Dist. restrs. and SS energy: 20.211 (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: 4
=====================================
Write number: 18
Temperature: 1.028571
Total energy: -877.474523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.474523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.623498 (E_RNA)
where:
Base-Base interactions energy: -585.718
where: short stacking energy: -236.200
Base-Backbone interact. energy: -2.437
local terms energy: -299.468493
where:
bonds (distance) C4'-P energy: -55.526
bonds (distance) P-C4' energy: -65.068
flat angles C4'-P-C4' energy: -69.181
flat angles P-C4'-P energy: -48.269
tors. eta vs tors. theta energy: -61.425
Dist. restrs. and SS energy: 10.149 (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: 3
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -770.751923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.751923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.471696 (E_RNA)
where:
Base-Base interactions energy: -537.934
where: short stacking energy: -209.515
Base-Backbone interact. energy: -2.332
local terms energy: -253.227632
where:
bonds (distance) C4'-P energy: -59.785
bonds (distance) P-C4' energy: -50.980
flat angles C4'-P-C4' energy: -65.704
flat angles P-C4'-P energy: -27.589
tors. eta vs tors. theta energy: -49.170
Dist. restrs. and SS energy: 19.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.021 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -761.379762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.379762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.529864 (E_RNA)
where:
Base-Base interactions energy: -523.122
where: short stacking energy: -194.630
Base-Backbone interact. energy: 1.510
local terms energy: -252.918172
where:
bonds (distance) C4'-P energy: -61.288
bonds (distance) P-C4' energy: -65.237
flat angles C4'-P-C4' energy: -56.951
flat angles P-C4'-P energy: -32.653
tors. eta vs tors. theta energy: -36.789
Dist. restrs. and SS energy: 13.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -712.222405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.222405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.227227 (E_RNA)
where:
Base-Base interactions energy: -500.975
where: short stacking energy: -201.300
Base-Backbone interact. energy: -1.296
local terms energy: -225.956843
where:
bonds (distance) C4'-P energy: -54.640
bonds (distance) P-C4' energy: -50.001
flat angles C4'-P-C4' energy: -49.654
flat angles P-C4'-P energy: -31.720
tors. eta vs tors. theta energy: -39.941
Dist. restrs. and SS energy: 16.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -700.802994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.802994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.519636 (E_RNA)
where:
Base-Base interactions energy: -495.438
where: short stacking energy: -195.975
Base-Backbone interact. energy: -1.087
local terms energy: -226.994781
where:
bonds (distance) C4'-P energy: -52.511
bonds (distance) P-C4' energy: -65.006
flat angles C4'-P-C4' energy: -51.604
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -37.770
Dist. restrs. and SS energy: 22.717 (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: 6
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -578.676383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.676383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.848177 (E_RNA)
where:
Base-Base interactions energy: -400.650
where: short stacking energy: -143.933
Base-Backbone interact. energy: -0.960
local terms energy: -215.883429
where:
bonds (distance) C4'-P energy: -53.691
bonds (distance) P-C4' energy: -53.438
flat angles C4'-P-C4' energy: -45.381
flat angles P-C4'-P energy: -30.178
tors. eta vs tors. theta energy: -33.195
Dist. restrs. and SS energy: 35.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.646 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -977.363721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.363721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.031147 (E_RNA)
where:
Base-Base interactions energy: -685.764
where: short stacking energy: -268.262
Base-Backbone interact. energy: 0.642
local terms energy: -299.177912
where:
bonds (distance) C4'-P energy: -74.202
bonds (distance) P-C4' energy: -60.489
flat angles C4'-P-C4' energy: -70.042
flat angles P-C4'-P energy: -30.632
tors. eta vs tors. theta energy: -63.813
Dist. restrs. and SS energy: 6.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -965.415246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.415246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.465547 (E_RNA)
where:
Base-Base interactions energy: -657.948
where: short stacking energy: -272.075
Base-Backbone interact. energy: -2.290
local terms energy: -326.227085
where:
bonds (distance) C4'-P energy: -70.474
bonds (distance) P-C4' energy: -75.399
flat angles C4'-P-C4' energy: -69.857
flat angles P-C4'-P energy: -45.688
tors. eta vs tors. theta energy: -64.809
Dist. restrs. and SS energy: 21.050 (S_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: 19
Temperature: 1.028571
Total energy: -829.937524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.937524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.342928 (E_RNA)
where:
Base-Base interactions energy: -573.746
where: short stacking energy: -226.407
Base-Backbone interact. energy: -0.263
local terms energy: -274.334049
where:
bonds (distance) C4'-P energy: -66.860
bonds (distance) P-C4' energy: -69.497
flat angles C4'-P-C4' energy: -55.011
flat angles P-C4'-P energy: -35.105
tors. eta vs tors. theta energy: -47.861
Dist. restrs. and SS energy: 18.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -816.032047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.032047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.146650 (E_RNA)
where:
Base-Base interactions energy: -576.508
where: short stacking energy: -218.704
Base-Backbone interact. energy: 0.242
local terms energy: -262.726218
where:
bonds (distance) C4'-P energy: -51.158
bonds (distance) P-C4' energy: -61.964
flat angles C4'-P-C4' energy: -56.702
flat angles P-C4'-P energy: -35.869
tors. eta vs tors. theta energy: -57.035
Dist. restrs. and SS energy: 22.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -755.045109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.045109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.191012 (E_RNA)
where:
Base-Base interactions energy: -524.726
where: short stacking energy: -196.213
Base-Backbone interact. energy: -0.375
local terms energy: -244.090565
where:
bonds (distance) C4'-P energy: -57.659
bonds (distance) P-C4' energy: -61.715
flat angles C4'-P-C4' energy: -54.272
flat angles P-C4'-P energy: -33.391
tors. eta vs tors. theta energy: -37.053
Dist. restrs. and SS energy: 14.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -751.266035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.266035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.445990 (E_RNA)
where:
Base-Base interactions energy: -527.351
where: short stacking energy: -207.428
Base-Backbone interact. energy: -2.145
local terms energy: -239.204776
where:
bonds (distance) C4'-P energy: -43.088
bonds (distance) P-C4' energy: -60.515
flat angles C4'-P-C4' energy: -56.622
flat angles P-C4'-P energy: -33.423
tors. eta vs tors. theta energy: -45.556
Dist. restrs. and SS energy: 17.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -690.386163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.386163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.385071 (E_RNA)
where:
Base-Base interactions energy: -464.430
where: short stacking energy: -170.049
Base-Backbone interact. energy: -1.166
local terms energy: -238.771290
where:
bonds (distance) C4'-P energy: -56.003
bonds (distance) P-C4' energy: -59.982
flat angles C4'-P-C4' energy: -50.909
flat angles P-C4'-P energy: -35.873
tors. eta vs tors. theta energy: -36.004
Dist. restrs. and SS energy: 12.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -603.570006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.570006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.065717 (E_RNA)
where:
Base-Base interactions energy: -417.983
where: short stacking energy: -159.490
Base-Backbone interact. energy: -1.577
local terms energy: -210.317826
where:
bonds (distance) C4'-P energy: -50.415
bonds (distance) P-C4' energy: -45.558
flat angles C4'-P-C4' energy: -61.494
flat angles P-C4'-P energy: -25.159
tors. eta vs tors. theta energy: -27.691
Dist. restrs. and SS energy: 24.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -978.230268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.230268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.821920 (E_RNA)
where:
Base-Base interactions energy: -681.900
where: short stacking energy: -263.784
Base-Backbone interact. energy: -0.270
local terms energy: -302.920732
where:
bonds (distance) C4'-P energy: -72.650
bonds (distance) P-C4' energy: -65.451
flat angles C4'-P-C4' energy: -70.948
flat angles P-C4'-P energy: -30.964
tors. eta vs tors. theta energy: -62.909
Dist. restrs. and SS energy: 6.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -946.553025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.553025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.644688 (E_RNA)
where:
Base-Base interactions energy: -665.990
where: short stacking energy: -280.171
Base-Backbone interact. energy: 0.101
local terms energy: -295.755223
where:
bonds (distance) C4'-P energy: -57.692
bonds (distance) P-C4' energy: -54.737
flat angles C4'-P-C4' energy: -69.436
flat angles P-C4'-P energy: -49.764
tors. eta vs tors. theta energy: -64.126
Dist. restrs. and SS energy: 15.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -848.483159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.483159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.565083 (E_RNA)
where:
Base-Base interactions energy: -581.571
where: short stacking energy: -238.863
Base-Backbone interact. energy: 0.538
local terms energy: -281.532350
where:
bonds (distance) C4'-P energy: -60.256
bonds (distance) P-C4' energy: -64.420
flat angles C4'-P-C4' energy: -58.709
flat angles P-C4'-P energy: -38.024
tors. eta vs tors. theta energy: -60.124
Dist. restrs. and SS energy: 14.082 (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: 4
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -841.322576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.322576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.094763 (E_RNA)
where:
Base-Base interactions energy: -571.665
where: short stacking energy: -235.440
Base-Backbone interact. energy: -0.740
local terms energy: -278.689240
where:
bonds (distance) C4'-P energy: -59.527
bonds (distance) P-C4' energy: -62.801
flat angles C4'-P-C4' energy: -58.580
flat angles P-C4'-P energy: -37.072
tors. eta vs tors. theta energy: -60.710
Dist. restrs. and SS energy: 9.772 (S_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: 1.157143
Total energy: -782.449535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.449535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.189704 (E_RNA)
where:
Base-Base interactions energy: -559.671
where: short stacking energy: -215.078
Base-Backbone interact. energy: -2.656
local terms energy: -231.863191
where:
bonds (distance) C4'-P energy: -48.282
bonds (distance) P-C4' energy: -44.922
flat angles C4'-P-C4' energy: -52.316
flat angles P-C4'-P energy: -37.442
tors. eta vs tors. theta energy: -48.902
Dist. restrs. and SS energy: 11.740 (S_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: 20
Temperature: 1.221429
Total energy: -768.653391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.653391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.510116 (E_RNA)
where:
Base-Base interactions energy: -539.700
where: short stacking energy: -209.934
Base-Backbone interact. energy: -1.930
local terms energy: -249.019731
where:
bonds (distance) C4'-P energy: -61.741
bonds (distance) P-C4' energy: -60.019
flat angles C4'-P-C4' energy: -60.514
flat angles P-C4'-P energy: -22.834
tors. eta vs tors. theta energy: -43.912
Dist. restrs. and SS energy: 18.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.140 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -665.220101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.220101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.138860 (E_RNA)
where:
Base-Base interactions energy: -474.052
where: short stacking energy: -174.330
Base-Backbone interact. energy: 2.942
local terms energy: -214.029069
where:
bonds (distance) C4'-P energy: -57.159
bonds (distance) P-C4' energy: -47.344
flat angles C4'-P-C4' energy: -55.752
flat angles P-C4'-P energy: -20.992
tors. eta vs tors. theta energy: -32.782
Dist. restrs. and SS energy: 19.919 (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: 20
Temperature: 1.350000
Total energy: -614.613657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.613657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.961735 (E_RNA)
where:
Base-Base interactions energy: -470.865
where: short stacking energy: -160.447
Base-Backbone interact. energy: -1.251
local terms energy: -161.225390
where:
bonds (distance) C4'-P energy: -15.682
bonds (distance) P-C4' energy: -42.346
flat angles C4'-P-C4' energy: -52.634
flat angles P-C4'-P energy: -25.738
tors. eta vs tors. theta energy: -24.826
Dist. restrs. and SS energy: 18.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -960.841406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.841406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.664949 (E_RNA)
where:
Base-Base interactions energy: -679.114
where: short stacking energy: -249.182
Base-Backbone interact. energy: 1.168
local terms energy: -286.719336
where:
bonds (distance) C4'-P energy: -63.291
bonds (distance) P-C4' energy: -55.452
flat angles C4'-P-C4' energy: -61.153
flat angles P-C4'-P energy: -53.529
tors. eta vs tors. theta energy: -53.294
Dist. restrs. and SS energy: 3.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -997.836080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.836080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.424131 (E_RNA)
where:
Base-Base interactions energy: -681.826
where: short stacking energy: -301.567
Base-Backbone interact. energy: -1.761
local terms energy: -329.837019
where:
bonds (distance) C4'-P energy: -59.330
bonds (distance) P-C4' energy: -68.987
flat angles C4'-P-C4' energy: -66.574
flat angles P-C4'-P energy: -51.006
tors. eta vs tors. theta energy: -83.940
Dist. restrs. and SS energy: 15.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -839.245197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.245197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.775596 (E_RNA)
where:
Base-Base interactions energy: -586.083
where: short stacking energy: -236.866
Base-Backbone interact. energy: -4.223
local terms energy: -265.469735
where:
bonds (distance) C4'-P energy: -61.591
bonds (distance) P-C4' energy: -59.919
flat angles C4'-P-C4' energy: -47.679
flat angles P-C4'-P energy: -38.592
tors. eta vs tors. theta energy: -57.688
Dist. restrs. and SS energy: 16.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -832.581360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.581360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.077820 (E_RNA)
where:
Base-Base interactions energy: -562.728
where: short stacking energy: -229.446
Base-Backbone interact. energy: -1.240
local terms energy: -280.109236
where:
bonds (distance) C4'-P energy: -55.135
bonds (distance) P-C4' energy: -61.764
flat angles C4'-P-C4' energy: -68.503
flat angles P-C4'-P energy: -31.357
tors. eta vs tors. theta energy: -63.350
Dist. restrs. and SS energy: 11.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -814.243828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.243828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.224517 (E_RNA)
where:
Base-Base interactions energy: -548.389
where: short stacking energy: -200.825
Base-Backbone interact. energy: 1.805
local terms energy: -273.640137
where:
bonds (distance) C4'-P energy: -55.085
bonds (distance) P-C4' energy: -66.134
flat angles C4'-P-C4' energy: -61.655
flat angles P-C4'-P energy: -41.647
tors. eta vs tors. theta energy: -49.120
Dist. restrs. and SS energy: 5.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -702.783950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.783950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.787408 (E_RNA)
where:
Base-Base interactions energy: -492.618
where: short stacking energy: -176.019
Base-Backbone interact. energy: -0.530
local terms energy: -238.531280
where:
bonds (distance) C4'-P energy: -49.968
bonds (distance) P-C4' energy: -63.542
flat angles C4'-P-C4' energy: -52.511
flat angles P-C4'-P energy: -35.984
tors. eta vs tors. theta energy: -36.526
Dist. restrs. and SS energy: 27.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -638.935589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.935589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.764699 (E_RNA)
where:
Base-Base interactions energy: -456.336
where: short stacking energy: -180.533
Base-Backbone interact. energy: -2.239
local terms energy: -201.190164
where:
bonds (distance) C4'-P energy: -36.927
bonds (distance) P-C4' energy: -47.188
flat angles C4'-P-C4' energy: -50.379
flat angles P-C4'-P energy: -25.366
tors. eta vs tors. theta energy: -41.330
Dist. restrs. and SS energy: 20.829 (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: 6
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -606.863156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.863156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.583803 (E_RNA)
where:
Base-Base interactions energy: -422.996
where: short stacking energy: -155.789
Base-Backbone interact. energy: -1.360
local terms energy: -200.263688
where:
bonds (distance) C4'-P energy: -52.960
bonds (distance) P-C4' energy: -50.561
flat angles C4'-P-C4' energy: -49.381
flat angles P-C4'-P energy: -24.454
tors. eta vs tors. theta energy: -22.908
Dist. restrs. and SS energy: 17.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -991.698796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.698796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.872068 (E_RNA)
where:
Base-Base interactions energy: -686.803
where: short stacking energy: -311.818
Base-Backbone interact. energy: 4.345
local terms energy: -326.413662
where:
bonds (distance) C4'-P energy: -60.558
bonds (distance) P-C4' energy: -73.497
flat angles C4'-P-C4' energy: -65.421
flat angles P-C4'-P energy: -45.343
tors. eta vs tors. theta energy: -81.596
Dist. restrs. and SS energy: 17.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -927.870975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.870975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.333103 (E_RNA)
where:
Base-Base interactions energy: -655.086
where: short stacking energy: -258.002
Base-Backbone interact. energy: 1.070
local terms energy: -279.316969
where:
bonds (distance) C4'-P energy: -50.404
bonds (distance) P-C4' energy: -64.475
flat angles C4'-P-C4' energy: -66.314
flat angles P-C4'-P energy: -39.967
tors. eta vs tors. theta energy: -58.157
Dist. restrs. and SS energy: 5.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -823.680514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.680514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.070699 (E_RNA)
where:
Base-Base interactions energy: -583.556
where: short stacking energy: -232.698
Base-Backbone interact. energy: -0.428
local terms energy: -255.087217
where:
bonds (distance) C4'-P energy: -56.780
bonds (distance) P-C4' energy: -48.451
flat angles C4'-P-C4' energy: -65.100
flat angles P-C4'-P energy: -30.186
tors. eta vs tors. theta energy: -54.572
Dist. restrs. and SS energy: 15.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -852.201837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.201837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.430086 (E_RNA)
where:
Base-Base interactions energy: -608.197
where: short stacking energy: -236.574
Base-Backbone interact. energy: -2.378
local terms energy: -252.048512
where:
bonds (distance) C4'-P energy: -63.679
bonds (distance) P-C4' energy: -55.039
flat angles C4'-P-C4' energy: -50.550
flat angles P-C4'-P energy: -32.983
tors. eta vs tors. theta energy: -49.797
Dist. restrs. and SS energy: 10.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -803.758487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.758487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.795748 (E_RNA)
where:
Base-Base interactions energy: -571.152
where: short stacking energy: -243.839
Base-Backbone interact. energy: -2.422
local terms energy: -253.221714
where:
bonds (distance) C4'-P energy: -55.657
bonds (distance) P-C4' energy: -55.643
flat angles C4'-P-C4' energy: -50.252
flat angles P-C4'-P energy: -35.616
tors. eta vs tors. theta energy: -56.053
Dist. restrs. and SS energy: 23.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -730.604872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.604872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.982829 (E_RNA)
where:
Base-Base interactions energy: -511.902
where: short stacking energy: -196.936
Base-Backbone interact. energy: -0.023
local terms energy: -232.305203
where:
bonds (distance) C4'-P energy: -42.354
bonds (distance) P-C4' energy: -60.211
flat angles C4'-P-C4' energy: -63.692
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -41.513
Dist. restrs. and SS energy: 13.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -662.517206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.517206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.095570 (E_RNA)
where:
Base-Base interactions energy: -462.644
where: short stacking energy: -180.227
Base-Backbone interact. energy: -0.807
local terms energy: -215.644787
where:
bonds (distance) C4'-P energy: -37.197
bonds (distance) P-C4' energy: -63.797
flat angles C4'-P-C4' energy: -48.183
flat angles P-C4'-P energy: -28.560
tors. eta vs tors. theta energy: -37.909
Dist. restrs. and SS energy: 16.578 (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: 6
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -618.846370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.846370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.773675 (E_RNA)
where:
Base-Base interactions energy: -456.341
where: short stacking energy: -159.989
Base-Backbone interact. energy: 0.546
local terms energy: -187.978807
where:
bonds (distance) C4'-P energy: -44.448
bonds (distance) P-C4' energy: -48.486
flat angles C4'-P-C4' energy: -43.126
flat angles P-C4'-P energy: -27.056
tors. eta vs tors. theta energy: -24.863
Dist. restrs. and SS energy: 24.927 (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: 8
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -1000.433405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.433405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.502038 (E_RNA)
where:
Base-Base interactions energy: -675.355
where: short stacking energy: -290.404
Base-Backbone interact. energy: -0.494
local terms energy: -342.652388
where:
bonds (distance) C4'-P energy: -65.221
bonds (distance) P-C4' energy: -73.970
flat angles C4'-P-C4' energy: -68.123
flat angles P-C4'-P energy: -51.866
tors. eta vs tors. theta energy: -83.472
Dist. restrs. and SS energy: 18.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -948.182256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.182256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.763372 (E_RNA)
where:
Base-Base interactions energy: -658.262
where: short stacking energy: -267.365
Base-Backbone interact. energy: -0.215
local terms energy: -294.286371
where:
bonds (distance) C4'-P energy: -65.277
bonds (distance) P-C4' energy: -61.439
flat angles C4'-P-C4' energy: -61.483
flat angles P-C4'-P energy: -44.424
tors. eta vs tors. theta energy: -61.663
Dist. restrs. and SS energy: 4.581 (S_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: 23
Temperature: 1.028571
Total energy: -880.285782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.285782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.553905 (E_RNA)
where:
Base-Base interactions energy: -600.875
where: short stacking energy: -252.550
Base-Backbone interact. energy: 0.404
local terms energy: -296.498549
where:
bonds (distance) C4'-P energy: -62.013
bonds (distance) P-C4' energy: -68.400
flat angles C4'-P-C4' energy: -70.714
flat angles P-C4'-P energy: -37.984
tors. eta vs tors. theta energy: -57.388
Dist. restrs. and SS energy: 16.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -878.030563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.030563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.473092 (E_RNA)
where:
Base-Base interactions energy: -607.627
where: short stacking energy: -236.438
Base-Backbone interact. energy: -1.287
local terms energy: -281.901679
where:
bonds (distance) C4'-P energy: -58.477
bonds (distance) P-C4' energy: -60.488
flat angles C4'-P-C4' energy: -65.446
flat angles P-C4'-P energy: -42.394
tors. eta vs tors. theta energy: -55.097
Dist. restrs. and SS energy: 12.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -810.715102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.715102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.478435 (E_RNA)
where:
Base-Base interactions energy: -560.634
where: short stacking energy: -224.313
Base-Backbone interact. energy: -1.021
local terms energy: -255.823523
where:
bonds (distance) C4'-P energy: -52.074
bonds (distance) P-C4' energy: -61.459
flat angles C4'-P-C4' energy: -58.895
flat angles P-C4'-P energy: -33.096
tors. eta vs tors. theta energy: -50.299
Dist. restrs. and SS energy: 6.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -757.481414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.481414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.453646 (E_RNA)
where:
Base-Base interactions energy: -538.006
where: short stacking energy: -211.867
Base-Backbone interact. energy: -1.908
local terms energy: -236.540011
where:
bonds (distance) C4'-P energy: -60.254
bonds (distance) P-C4' energy: -54.504
flat angles C4'-P-C4' energy: -49.634
flat angles P-C4'-P energy: -20.652
tors. eta vs tors. theta energy: -51.495
Dist. restrs. and SS energy: 18.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -688.040709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.040709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.723543 (E_RNA)
where:
Base-Base interactions energy: -486.016
where: short stacking energy: -180.527
Base-Backbone interact. energy: 2.624
local terms energy: -217.330932
where:
bonds (distance) C4'-P energy: -46.535
bonds (distance) P-C4' energy: -56.021
flat angles C4'-P-C4' energy: -50.822
flat angles P-C4'-P energy: -24.806
tors. eta vs tors. theta energy: -39.146
Dist. restrs. and SS energy: 12.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -620.321504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.321504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.783434 (E_RNA)
where:
Base-Base interactions energy: -437.808
where: short stacking energy: -176.841
Base-Backbone interact. energy: 0.158
local terms energy: -209.133340
where:
bonds (distance) C4'-P energy: -39.282
bonds (distance) P-C4' energy: -53.517
flat angles C4'-P-C4' energy: -47.838
flat angles P-C4'-P energy: -26.208
tors. eta vs tors. theta energy: -42.289
Dist. restrs. and SS energy: 26.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -994.007397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.007397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.962062 (E_RNA)
where:
Base-Base interactions energy: -670.244
where: short stacking energy: -298.640
Base-Backbone interact. energy: -1.719
local terms energy: -340.999310
where:
bonds (distance) C4'-P energy: -71.738
bonds (distance) P-C4' energy: -71.533
flat angles C4'-P-C4' energy: -69.116
flat angles P-C4'-P energy: -45.487
tors. eta vs tors. theta energy: -83.126
Dist. restrs. and SS energy: 18.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -947.610053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.610053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.464795 (E_RNA)
where:
Base-Base interactions energy: -663.691
where: short stacking energy: -275.098
Base-Backbone interact. energy: -1.068
local terms energy: -289.920454
where:
bonds (distance) C4'-P energy: -55.850
bonds (distance) P-C4' energy: -71.927
flat angles C4'-P-C4' energy: -55.046
flat angles P-C4'-P energy: -47.936
tors. eta vs tors. theta energy: -59.162
Dist. restrs. and SS energy: 6.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -860.827363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.827363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.787823 (E_RNA)
where:
Base-Base interactions energy: -578.033
where: short stacking energy: -238.980
Base-Backbone interact. energy: -0.759
local terms energy: -301.094423
where:
bonds (distance) C4'-P energy: -61.153
bonds (distance) P-C4' energy: -71.300
flat angles C4'-P-C4' energy: -66.093
flat angles P-C4'-P energy: -41.562
tors. eta vs tors. theta energy: -60.986
Dist. restrs. and SS energy: 18.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -902.583861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.583861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.566315 (E_RNA)
where:
Base-Base interactions energy: -634.277
where: short stacking energy: -259.042
Base-Backbone interact. energy: -1.903
local terms energy: -279.387005
where:
bonds (distance) C4'-P energy: -61.737
bonds (distance) P-C4' energy: -65.133
flat angles C4'-P-C4' energy: -48.525
flat angles P-C4'-P energy: -47.238
tors. eta vs tors. theta energy: -56.754
Dist. restrs. and SS energy: 12.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -797.134177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.134177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.717733 (E_RNA)
where:
Base-Base interactions energy: -533.834
where: short stacking energy: -218.192
Base-Backbone interact. energy: 1.568
local terms energy: -278.451350
where:
bonds (distance) C4'-P energy: -68.113
bonds (distance) P-C4' energy: -66.243
flat angles C4'-P-C4' energy: -58.139
flat angles P-C4'-P energy: -31.743
tors. eta vs tors. theta energy: -54.213
Dist. restrs. and SS energy: 13.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -802.306052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.306052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.899393 (E_RNA)
where:
Base-Base interactions energy: -597.422
where: short stacking energy: -235.014
Base-Backbone interact. energy: -2.488
local terms energy: -213.988783
where:
bonds (distance) C4'-P energy: -39.499
bonds (distance) P-C4' energy: -50.699
flat angles C4'-P-C4' energy: -44.756
flat angles P-C4'-P energy: -32.303
tors. eta vs tors. theta energy: -46.732
Dist. restrs. and SS energy: 11.593 (S_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: 1.285714
Total energy: -696.910364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.910364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.162142 (E_RNA)
where:
Base-Base interactions energy: -487.760
where: short stacking energy: -178.345
Base-Backbone interact. energy: -0.164
local terms energy: -225.238184
where:
bonds (distance) C4'-P energy: -54.569
bonds (distance) P-C4' energy: -54.933
flat angles C4'-P-C4' energy: -42.593
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -50.195
Dist. restrs. and SS energy: 16.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -652.641381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.641381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.024139 (E_RNA)
where:
Base-Base interactions energy: -461.379
where: short stacking energy: -164.621
Base-Backbone interact. energy: -1.374
local terms energy: -218.270627
where:
bonds (distance) C4'-P energy: -53.046
bonds (distance) P-C4' energy: -46.918
flat angles C4'-P-C4' energy: -54.318
flat angles P-C4'-P energy: -29.665
tors. eta vs tors. theta energy: -34.324
Dist. restrs. and SS energy: 28.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1001.811885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.811885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.383181 (E_RNA)
where:
Base-Base interactions energy: -685.248
where: short stacking energy: -304.558
Base-Backbone interact. energy: -0.910
local terms energy: -332.224440
where:
bonds (distance) C4'-P energy: -58.715
bonds (distance) P-C4' energy: -68.630
flat angles C4'-P-C4' energy: -68.895
flat angles P-C4'-P energy: -46.521
tors. eta vs tors. theta energy: -89.464
Dist. restrs. and SS energy: 16.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -951.205887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.205887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.289152 (E_RNA)
where:
Base-Base interactions energy: -658.476
where: short stacking energy: -275.352
Base-Backbone interact. energy: 0.710
local terms energy: -298.021158
where:
bonds (distance) C4'-P energy: -70.081
bonds (distance) P-C4' energy: -63.441
flat angles C4'-P-C4' energy: -62.257
flat angles P-C4'-P energy: -33.222
tors. eta vs tors. theta energy: -69.020
Dist. restrs. and SS energy: 3.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -847.056979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.056979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.800450 (E_RNA)
where:
Base-Base interactions energy: -599.994
where: short stacking energy: -231.896
Base-Backbone interact. energy: 1.270
local terms energy: -262.075867
where:
bonds (distance) C4'-P energy: -61.341
bonds (distance) P-C4' energy: -56.637
flat angles C4'-P-C4' energy: -59.950
flat angles P-C4'-P energy: -29.117
tors. eta vs tors. theta energy: -55.031
Dist. restrs. and SS energy: 13.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -851.162409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.162409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.012224 (E_RNA)
where:
Base-Base interactions energy: -595.385
where: short stacking energy: -236.789
Base-Backbone interact. energy: -1.206
local terms energy: -266.421015
where:
bonds (distance) C4'-P energy: -47.742
bonds (distance) P-C4' energy: -60.560
flat angles C4'-P-C4' energy: -69.672
flat angles P-C4'-P energy: -38.954
tors. eta vs tors. theta energy: -49.493
Dist. restrs. and SS energy: 11.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -834.212013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.212013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.448957 (E_RNA)
where:
Base-Base interactions energy: -581.747
where: short stacking energy: -237.191
Base-Backbone interact. energy: -1.037
local terms energy: -266.595551
where:
bonds (distance) C4'-P energy: -63.162
bonds (distance) P-C4' energy: -62.396
flat angles C4'-P-C4' energy: -55.795
flat angles P-C4'-P energy: -29.893
tors. eta vs tors. theta energy: -55.351
Dist. restrs. and SS energy: 14.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -806.847833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.847833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.954296 (E_RNA)
where:
Base-Base interactions energy: -582.844
where: short stacking energy: -229.100
Base-Backbone interact. energy: -3.038
local terms energy: -232.072253
where:
bonds (distance) C4'-P energy: -48.006
bonds (distance) P-C4' energy: -55.394
flat angles C4'-P-C4' energy: -46.365
flat angles P-C4'-P energy: -27.435
tors. eta vs tors. theta energy: -54.872
Dist. restrs. and SS energy: 11.106 (S_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: 25
Temperature: 1.285714
Total energy: -714.885603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.885603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.155033 (E_RNA)
where:
Base-Base interactions energy: -507.374
where: short stacking energy: -183.992
Base-Backbone interact. energy: -1.431
local terms energy: -219.349909
where:
bonds (distance) C4'-P energy: -56.431
bonds (distance) P-C4' energy: -35.323
flat angles C4'-P-C4' energy: -60.527
flat angles P-C4'-P energy: -21.133
tors. eta vs tors. theta energy: -45.936
Dist. restrs. and SS energy: 13.269 (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: 6
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -655.613038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.613038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.530838 (E_RNA)
where:
Base-Base interactions energy: -480.003
where: short stacking energy: -184.475
Base-Backbone interact. energy: -0.428
local terms energy: -200.100345
where:
bonds (distance) C4'-P energy: -54.840
bonds (distance) P-C4' energy: -41.682
flat angles C4'-P-C4' energy: -50.064
flat angles P-C4'-P energy: -14.851
tors. eta vs tors. theta energy: -38.663
Dist. restrs. and SS energy: 24.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1013.867578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.867578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.987504 (E_RNA)
where:
Base-Base interactions energy: -699.332
where: short stacking energy: -307.404
Base-Backbone interact. energy: 0.074
local terms energy: -331.729767
where:
bonds (distance) C4'-P energy: -69.095
bonds (distance) P-C4' energy: -69.467
flat angles C4'-P-C4' energy: -77.611
flat angles P-C4'-P energy: -39.853
tors. eta vs tors. theta energy: -75.704
Dist. restrs. and SS energy: 17.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -964.694682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.694682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.870307 (E_RNA)
where:
Base-Base interactions energy: -677.943
where: short stacking energy: -281.464
Base-Backbone interact. energy: -1.117
local terms energy: -289.877759
where:
bonds (distance) C4'-P energy: -59.859
bonds (distance) P-C4' energy: -60.568
flat angles C4'-P-C4' energy: -63.728
flat angles P-C4'-P energy: -38.844
tors. eta vs tors. theta energy: -66.879
Dist. restrs. and SS energy: 4.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -898.127484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.127484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.455983 (E_RNA)
where:
Base-Base interactions energy: -654.918
where: short stacking energy: -255.122
Base-Backbone interact. energy: -0.928
local terms energy: -250.875682
where:
bonds (distance) C4'-P energy: -59.301
bonds (distance) P-C4' energy: -63.395
flat angles C4'-P-C4' energy: -42.633
flat angles P-C4'-P energy: -29.112
tors. eta vs tors. theta energy: -56.434
Dist. restrs. and SS energy: 8.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -832.258394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.258394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.536232 (E_RNA)
where:
Base-Base interactions energy: -548.162
where: short stacking energy: -234.714
Base-Backbone interact. energy: -1.707
local terms energy: -293.667203
where:
bonds (distance) C4'-P energy: -73.010
bonds (distance) P-C4' energy: -71.234
flat angles C4'-P-C4' energy: -60.471
flat angles P-C4'-P energy: -30.005
tors. eta vs tors. theta energy: -58.946
Dist. restrs. and SS energy: 11.278 (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: 7
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -828.577754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.577754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.800642 (E_RNA)
where:
Base-Base interactions energy: -581.126
where: short stacking energy: -234.367
Base-Backbone interact. energy: 0.148
local terms energy: -268.083820
where:
bonds (distance) C4'-P energy: -60.766
bonds (distance) P-C4' energy: -52.447
flat angles C4'-P-C4' energy: -69.294
flat angles P-C4'-P energy: -30.602
tors. eta vs tors. theta energy: -54.976
Dist. restrs. and SS energy: 19.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -750.097446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.097446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.608676 (E_RNA)
where:
Base-Base interactions energy: -528.125
where: short stacking energy: -216.390
Base-Backbone interact. energy: -1.239
local terms energy: -236.244099
where:
bonds (distance) C4'-P energy: -49.331
bonds (distance) P-C4' energy: -50.724
flat angles C4'-P-C4' energy: -51.805
flat angles P-C4'-P energy: -36.142
tors. eta vs tors. theta energy: -48.241
Dist. restrs. and SS energy: 15.511 (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: 1
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -723.267737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.267737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.389394 (E_RNA)
where:
Base-Base interactions energy: -506.775
where: short stacking energy: -204.180
Base-Backbone interact. energy: 1.124
local terms energy: -233.738066
where:
bonds (distance) C4'-P energy: -36.601
bonds (distance) P-C4' energy: -58.792
flat angles C4'-P-C4' energy: -56.149
flat angles P-C4'-P energy: -33.870
tors. eta vs tors. theta energy: -48.325
Dist. restrs. and SS energy: 16.122 (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: 26
Temperature: 1.350000
Total energy: -668.366600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.366600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.605798 (E_RNA)
where:
Base-Base interactions energy: -464.495
where: short stacking energy: -178.939
Base-Backbone interact. energy: 0.390
local terms energy: -220.717306
where:
bonds (distance) C4'-P energy: -46.277
bonds (distance) P-C4' energy: -60.337
flat angles C4'-P-C4' energy: -43.820
flat angles P-C4'-P energy: -28.445
tors. eta vs tors. theta energy: -41.839
Dist. restrs. and SS energy: 16.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -996.747301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.747301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.092351 (E_RNA)
where:
Base-Base interactions energy: -673.468
where: short stacking energy: -284.813
Base-Backbone interact. energy: -1.267
local terms energy: -338.357399
where:
bonds (distance) C4'-P energy: -65.645
bonds (distance) P-C4' energy: -71.289
flat angles C4'-P-C4' energy: -78.307
flat angles P-C4'-P energy: -44.619
tors. eta vs tors. theta energy: -78.497
Dist. restrs. and SS energy: 16.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -939.728822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.728822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.058243 (E_RNA)
where:
Base-Base interactions energy: -668.276
where: short stacking energy: -255.111
Base-Backbone interact. energy: -0.082
local terms energy: -282.699972
where:
bonds (distance) C4'-P energy: -61.085
bonds (distance) P-C4' energy: -68.398
flat angles C4'-P-C4' energy: -57.805
flat angles P-C4'-P energy: -33.715
tors. eta vs tors. theta energy: -61.697
Dist. restrs. and SS energy: 11.329 (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: 27
Temperature: 1.028571
Total energy: -936.905730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.905730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.206942 (E_RNA)
where:
Base-Base interactions energy: -667.774
where: short stacking energy: -264.990
Base-Backbone interact. energy: -0.546
local terms energy: -273.886394
where:
bonds (distance) C4'-P energy: -56.405
bonds (distance) P-C4' energy: -64.224
flat angles C4'-P-C4' energy: -57.727
flat angles P-C4'-P energy: -30.283
tors. eta vs tors. theta energy: -65.248
Dist. restrs. and SS energy: 5.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -808.506700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.506700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.947550 (E_RNA)
where:
Base-Base interactions energy: -560.078
where: short stacking energy: -236.266
Base-Backbone interact. energy: -1.411
local terms energy: -263.458918
where:
bonds (distance) C4'-P energy: -61.135
bonds (distance) P-C4' energy: -61.095
flat angles C4'-P-C4' energy: -47.700
flat angles P-C4'-P energy: -36.575
tors. eta vs tors. theta energy: -56.955
Dist. restrs. and SS energy: 16.441 (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: 7
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -843.051484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.051484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.487184 (E_RNA)
where:
Base-Base interactions energy: -575.035
where: short stacking energy: -227.140
Base-Backbone interact. energy: -1.012
local terms energy: -276.521279
where:
bonds (distance) C4'-P energy: -58.289
bonds (distance) P-C4' energy: -66.607
flat angles C4'-P-C4' energy: -55.140
flat angles P-C4'-P energy: -40.001
tors. eta vs tors. theta energy: -56.484
Dist. restrs. and SS energy: 9.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -780.551504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.551504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.962902 (E_RNA)
where:
Base-Base interactions energy: -548.217
where: short stacking energy: -207.650
Base-Backbone interact. energy: -0.846
local terms energy: -238.900445
where:
bonds (distance) C4'-P energy: -45.933
bonds (distance) P-C4' energy: -51.483
flat angles C4'-P-C4' energy: -53.701
flat angles P-C4'-P energy: -30.655
tors. eta vs tors. theta energy: -57.129
Dist. restrs. and SS energy: 7.411 (S_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: 27
Temperature: 1.285714
Total energy: -772.565172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.565172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.789604 (E_RNA)
where:
Base-Base interactions energy: -522.463
where: short stacking energy: -229.041
Base-Backbone interact. energy: -0.447
local terms energy: -265.880206
where:
bonds (distance) C4'-P energy: -60.477
bonds (distance) P-C4' energy: -53.974
flat angles C4'-P-C4' energy: -56.183
flat angles P-C4'-P energy: -44.651
tors. eta vs tors. theta energy: -50.595
Dist. restrs. and SS energy: 16.224 (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: 6
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -665.121690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.121690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.738698 (E_RNA)
where:
Base-Base interactions energy: -496.768
where: short stacking energy: -197.068
Base-Backbone interact. energy: 2.150
local terms energy: -188.121181
where:
bonds (distance) C4'-P energy: -40.236
bonds (distance) P-C4' energy: -45.681
flat angles C4'-P-C4' energy: -35.741
flat angles P-C4'-P energy: -40.020
tors. eta vs tors. theta energy: -26.444
Dist. restrs. and SS energy: 17.617 (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: 8
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1010.151100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.151100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.354175 (E_RNA)
where:
Base-Base interactions energy: -708.029
where: short stacking energy: -306.309
Base-Backbone interact. energy: -0.192
local terms energy: -324.133446
where:
bonds (distance) C4'-P energy: -57.495
bonds (distance) P-C4' energy: -68.653
flat angles C4'-P-C4' energy: -65.052
flat angles P-C4'-P energy: -46.057
tors. eta vs tors. theta energy: -86.875
Dist. restrs. and SS energy: 22.203 (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: 3
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -943.049065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.049065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.685738 (E_RNA)
where:
Base-Base interactions energy: -656.714
where: short stacking energy: -263.706
Base-Backbone interact. energy: -2.335
local terms energy: -295.636519
where:
bonds (distance) C4'-P energy: -64.267
bonds (distance) P-C4' energy: -61.879
flat angles C4'-P-C4' energy: -61.987
flat angles P-C4'-P energy: -44.361
tors. eta vs tors. theta energy: -63.142
Dist. restrs. and SS energy: 11.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -951.532066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.532066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.454069 (E_RNA)
where:
Base-Base interactions energy: -673.943
where: short stacking energy: -272.516
Base-Backbone interact. energy: -0.976
local terms energy: -285.832717
where:
bonds (distance) C4'-P energy: -64.599
bonds (distance) P-C4' energy: -64.795
flat angles C4'-P-C4' energy: -55.846
flat angles P-C4'-P energy: -34.365
tors. eta vs tors. theta energy: -66.228
Dist. restrs. and SS energy: 5.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.298 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -804.374555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.374555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.872613 (E_RNA)
where:
Base-Base interactions energy: -549.590
where: short stacking energy: -227.766
Base-Backbone interact. energy: -0.605
local terms energy: -266.676935
where:
bonds (distance) C4'-P energy: -62.036
bonds (distance) P-C4' energy: -59.289
flat angles C4'-P-C4' energy: -47.212
flat angles P-C4'-P energy: -34.875
tors. eta vs tors. theta energy: -63.264
Dist. restrs. and SS energy: 12.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -867.771513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.771513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.268701 (E_RNA)
where:
Base-Base interactions energy: -596.980
where: short stacking energy: -246.464
Base-Backbone interact. energy: -0.572
local terms energy: -282.815874
where:
bonds (distance) C4'-P energy: -67.728
bonds (distance) P-C4' energy: -62.439
flat angles C4'-P-C4' energy: -54.917
flat angles P-C4'-P energy: -33.223
tors. eta vs tors. theta energy: -64.509
Dist. restrs. and SS energy: 12.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -770.874465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.874465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.391063 (E_RNA)
where:
Base-Base interactions energy: -525.333
where: short stacking energy: -210.661
Base-Backbone interact. energy: 0.900
local terms energy: -258.957634
where:
bonds (distance) C4'-P energy: -49.214
bonds (distance) P-C4' energy: -67.274
flat angles C4'-P-C4' energy: -48.491
flat angles P-C4'-P energy: -36.010
tors. eta vs tors. theta energy: -57.968
Dist. restrs. and SS energy: 12.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -801.487561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.487561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.158799 (E_RNA)
where:
Base-Base interactions energy: -577.863
where: short stacking energy: -226.964
Base-Backbone interact. energy: -0.508
local terms energy: -238.786921
where:
bonds (distance) C4'-P energy: -62.209
bonds (distance) P-C4' energy: -54.646
flat angles C4'-P-C4' energy: -47.851
flat angles P-C4'-P energy: -23.331
tors. eta vs tors. theta energy: -50.750
Dist. restrs. and SS energy: 15.671 (S_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: 28
Temperature: 1.350000
Total energy: -621.341534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.341534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.553969 (E_RNA)
where:
Base-Base interactions energy: -443.163
where: short stacking energy: -174.741
Base-Backbone interact. energy: -1.486
local terms energy: -203.916610
where:
bonds (distance) C4'-P energy: -48.499
bonds (distance) P-C4' energy: -57.014
flat angles C4'-P-C4' energy: -46.678
flat angles P-C4'-P energy: -26.642
tors. eta vs tors. theta energy: -25.082
Dist. restrs. and SS energy: 27.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1014.625291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.625291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.660974 (E_RNA)
where:
Base-Base interactions energy: -703.924
where: short stacking energy: -300.545
Base-Backbone interact. energy: 0.595
local terms energy: -330.331219
where:
bonds (distance) C4'-P energy: -70.158
bonds (distance) P-C4' energy: -67.336
flat angles C4'-P-C4' energy: -61.966
flat angles P-C4'-P energy: -51.133
tors. eta vs tors. theta energy: -79.739
Dist. restrs. and SS energy: 19.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -964.937086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.937086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.868876 (E_RNA)
where:
Base-Base interactions energy: -669.176
where: short stacking energy: -282.001
Base-Backbone interact. energy: -2.020
local terms energy: -303.672823
where:
bonds (distance) C4'-P energy: -58.562
bonds (distance) P-C4' energy: -68.299
flat angles C4'-P-C4' energy: -63.540
flat angles P-C4'-P energy: -35.832
tors. eta vs tors. theta energy: -77.439
Dist. restrs. and SS energy: 9.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -949.321513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.321513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.178190 (E_RNA)
where:
Base-Base interactions energy: -675.605
where: short stacking energy: -267.785
Base-Backbone interact. energy: -0.845
local terms energy: -276.794706
where:
bonds (distance) C4'-P energy: -52.540
bonds (distance) P-C4' energy: -60.182
flat angles C4'-P-C4' energy: -66.382
flat angles P-C4'-P energy: -40.564
tors. eta vs tors. theta energy: -57.127
Dist. restrs. and SS energy: 3.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -884.757961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.757961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.966115 (E_RNA)
where:
Base-Base interactions energy: -617.944
where: short stacking energy: -244.140
Base-Backbone interact. energy: 1.638
local terms energy: -279.085361
where:
bonds (distance) C4'-P energy: -62.553
bonds (distance) P-C4' energy: -57.054
flat angles C4'-P-C4' energy: -56.691
flat angles P-C4'-P energy: -44.521
tors. eta vs tors. theta energy: -58.266
Dist. restrs. and SS energy: 9.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -771.671989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.671989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.229572 (E_RNA)
where:
Base-Base interactions energy: -558.903
where: short stacking energy: -224.232
Base-Backbone interact. energy: -0.483
local terms energy: -227.389083
where:
bonds (distance) C4'-P energy: -52.024
bonds (distance) P-C4' energy: -46.207
flat angles C4'-P-C4' energy: -53.088
flat angles P-C4'-P energy: -22.332
tors. eta vs tors. theta energy: -53.738
Dist. restrs. and SS energy: 12.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -826.455044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.455044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.156765 (E_RNA)
where:
Base-Base interactions energy: -592.986
where: short stacking energy: -225.052
Base-Backbone interact. energy: 2.579
local terms energy: -249.886300
where:
bonds (distance) C4'-P energy: -50.667
bonds (distance) P-C4' energy: -63.553
flat angles C4'-P-C4' energy: -51.652
flat angles P-C4'-P energy: -29.864
tors. eta vs tors. theta energy: -54.150
Dist. restrs. and SS energy: 13.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -753.088098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.088098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.307812 (E_RNA)
where:
Base-Base interactions energy: -523.497
where: short stacking energy: -207.919
Base-Backbone interact. energy: 1.936
local terms energy: -254.746497
where:
bonds (distance) C4'-P energy: -60.673
bonds (distance) P-C4' energy: -52.092
flat angles C4'-P-C4' energy: -50.546
flat angles P-C4'-P energy: -29.657
tors. eta vs tors. theta energy: -61.778
Dist. restrs. and SS energy: 23.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -684.026393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.026393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.829660 (E_RNA)
where:
Base-Base interactions energy: -492.170
where: short stacking energy: -185.042
Base-Backbone interact. energy: -0.851
local terms energy: -206.980655
where:
bonds (distance) C4'-P energy: -38.647
bonds (distance) P-C4' energy: -44.102
flat angles C4'-P-C4' energy: -53.676
flat angles P-C4'-P energy: -35.725
tors. eta vs tors. theta energy: -34.830
Dist. restrs. and SS energy: 14.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1029.033865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.033865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.133198 (E_RNA)
where:
Base-Base interactions energy: -715.416
where: short stacking energy: -317.719
Base-Backbone interact. energy: -0.774
local terms energy: -334.942674
where:
bonds (distance) C4'-P energy: -62.270
bonds (distance) P-C4' energy: -74.920
flat angles C4'-P-C4' energy: -72.250
flat angles P-C4'-P energy: -49.957
tors. eta vs tors. theta energy: -75.545
Dist. restrs. and SS energy: 22.099 (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: 30
Temperature: 0.964286
Total energy: -971.070941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.070941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.171528 (E_RNA)
where:
Base-Base interactions energy: -683.217
where: short stacking energy: -279.940
Base-Backbone interact. energy: -1.055
local terms energy: -295.899165
where:
bonds (distance) C4'-P energy: -63.985
bonds (distance) P-C4' energy: -57.131
flat angles C4'-P-C4' energy: -57.702
flat angles P-C4'-P energy: -42.053
tors. eta vs tors. theta energy: -75.028
Dist. restrs. and SS energy: 9.101 (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: 7
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -923.157754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.157754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.312462 (E_RNA)
where:
Base-Base interactions energy: -640.427
where: short stacking energy: -262.579
Base-Backbone interact. energy: -0.949
local terms energy: -291.937301
where:
bonds (distance) C4'-P energy: -60.130
bonds (distance) P-C4' energy: -61.736
flat angles C4'-P-C4' energy: -61.947
flat angles P-C4'-P energy: -45.350
tors. eta vs tors. theta energy: -62.774
Dist. restrs. and SS energy: 10.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -908.412255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.412255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.906643 (E_RNA)
where:
Base-Base interactions energy: -626.004
where: short stacking energy: -255.861
Base-Backbone interact. energy: -0.406
local terms energy: -289.638237
where:
bonds (distance) C4'-P energy: -61.952
bonds (distance) P-C4' energy: -61.520
flat angles C4'-P-C4' energy: -67.776
flat angles P-C4'-P energy: -38.597
tors. eta vs tors. theta energy: -59.794
Dist. restrs. and SS energy: 6.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -846.638167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.638167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.474634 (E_RNA)
where:
Base-Base interactions energy: -627.755
where: short stacking energy: -250.152
Base-Backbone interact. energy: 3.563
local terms energy: -233.283204
where:
bonds (distance) C4'-P energy: -51.074
bonds (distance) P-C4' energy: -36.310
flat angles C4'-P-C4' energy: -54.063
flat angles P-C4'-P energy: -34.321
tors. eta vs tors. theta energy: -57.516
Dist. restrs. and SS energy: 10.836 (S_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: 30
Temperature: 1.221429
Total energy: -697.306583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.306583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.774530 (E_RNA)
where:
Base-Base interactions energy: -494.399
where: short stacking energy: -176.923
Base-Backbone interact. energy: -1.209
local terms energy: -220.166052
where:
bonds (distance) C4'-P energy: -50.353
bonds (distance) P-C4' energy: -54.413
flat angles C4'-P-C4' energy: -55.799
flat angles P-C4'-P energy: -18.225
tors. eta vs tors. theta energy: -41.376
Dist. restrs. and SS energy: 18.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -803.075999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.075999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.052561 (E_RNA)
where:
Base-Base interactions energy: -567.895
where: short stacking energy: -208.909
Base-Backbone interact. energy: 0.175
local terms energy: -248.332791
where:
bonds (distance) C4'-P energy: -50.780
bonds (distance) P-C4' energy: -57.148
flat angles C4'-P-C4' energy: -64.258
flat angles P-C4'-P energy: -26.479
tors. eta vs tors. theta energy: -49.668
Dist. restrs. and SS energy: 12.977 (S_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: 30
Temperature: 1.350000
Total energy: -680.496415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.496415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.899280 (E_RNA)
where:
Base-Base interactions energy: -481.282
where: short stacking energy: -183.228
Base-Backbone interact. energy: -0.162
local terms energy: -220.182519
where:
bonds (distance) C4'-P energy: -39.160
bonds (distance) P-C4' energy: -59.088
flat angles C4'-P-C4' energy: -52.129
flat angles P-C4'-P energy: -34.476
tors. eta vs tors. theta energy: -35.329
Dist. restrs. and SS energy: 20.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1013.445067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.445067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.038578 (E_RNA)
where:
Base-Base interactions energy: -718.983
where: short stacking energy: -311.335
Base-Backbone interact. energy: 0.156
local terms energy: -315.211746
where:
bonds (distance) C4'-P energy: -62.402
bonds (distance) P-C4' energy: -63.602
flat angles C4'-P-C4' energy: -69.099
flat angles P-C4'-P energy: -45.833
tors. eta vs tors. theta energy: -74.276
Dist. restrs. and SS energy: 20.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -977.832802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.832802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.511125 (E_RNA)
where:
Base-Base interactions energy: -692.849
where: short stacking energy: -286.863
Base-Backbone interact. energy: 0.230
local terms energy: -295.891464
where:
bonds (distance) C4'-P energy: -51.220
bonds (distance) P-C4' energy: -63.795
flat angles C4'-P-C4' energy: -66.549
flat angles P-C4'-P energy: -40.619
tors. eta vs tors. theta energy: -73.709
Dist. restrs. and SS energy: 10.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -936.824556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.824556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.343122 (E_RNA)
where:
Base-Base interactions energy: -653.657
where: short stacking energy: -256.541
Base-Backbone interact. energy: -1.089
local terms energy: -290.597056
where:
bonds (distance) C4'-P energy: -70.656
bonds (distance) P-C4' energy: -56.135
flat angles C4'-P-C4' energy: -60.968
flat angles P-C4'-P energy: -36.638
tors. eta vs tors. theta energy: -66.200
Dist. restrs. and SS energy: 8.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -914.454948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.454948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.466923 (E_RNA)
where:
Base-Base interactions energy: -648.337
where: short stacking energy: -253.719
Base-Backbone interact. energy: -1.921
local terms energy: -269.209498
where:
bonds (distance) C4'-P energy: -58.389
bonds (distance) P-C4' energy: -62.764
flat angles C4'-P-C4' energy: -44.430
flat angles P-C4'-P energy: -41.566
tors. eta vs tors. theta energy: -62.060
Dist. restrs. and SS energy: 5.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -862.622859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.622859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.634684 (E_RNA)
where:
Base-Base interactions energy: -621.213
where: short stacking energy: -241.394
Base-Backbone interact. energy: -1.842
local terms energy: -245.580071
where:
bonds (distance) C4'-P energy: -51.439
bonds (distance) P-C4' energy: -61.000
flat angles C4'-P-C4' energy: -52.738
flat angles P-C4'-P energy: -27.685
tors. eta vs tors. theta energy: -52.718
Dist. restrs. and SS energy: 6.012 (S_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: 31
Temperature: 1.221429
Total energy: -813.752683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.752683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.544799 (E_RNA)
where:
Base-Base interactions energy: -574.590
where: short stacking energy: -237.251
Base-Backbone interact. energy: 0.205
local terms energy: -249.159715
where:
bonds (distance) C4'-P energy: -37.438
bonds (distance) P-C4' energy: -64.325
flat angles C4'-P-C4' energy: -72.917
flat angles P-C4'-P energy: -19.919
tors. eta vs tors. theta energy: -54.560
Dist. restrs. and SS energy: 9.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -695.466662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.466662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.309242 (E_RNA)
where:
Base-Base interactions energy: -451.066
where: short stacking energy: -185.416
Base-Backbone interact. energy: -1.094
local terms energy: -267.148723
where:
bonds (distance) C4'-P energy: -55.933
bonds (distance) P-C4' energy: -69.843
flat angles C4'-P-C4' energy: -61.549
flat angles P-C4'-P energy: -38.871
tors. eta vs tors. theta energy: -40.953
Dist. restrs. and SS energy: 23.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -681.306118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.306118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.776268 (E_RNA)
where:
Base-Base interactions energy: -489.315
where: short stacking energy: -186.727
Base-Backbone interact. energy: 1.544
local terms energy: -211.234534
where:
bonds (distance) C4'-P energy: -47.929
bonds (distance) P-C4' energy: -57.056
flat angles C4'-P-C4' energy: -38.656
flat angles P-C4'-P energy: -34.962
tors. eta vs tors. theta energy: -32.632
Dist. restrs. and SS energy: 17.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1033.241820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.241820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.255495 (E_RNA)
where:
Base-Base interactions energy: -719.494
where: short stacking energy: -302.693
Base-Backbone interact. energy: -1.335
local terms energy: -329.426957
where:
bonds (distance) C4'-P energy: -69.822
bonds (distance) P-C4' energy: -62.424
flat angles C4'-P-C4' energy: -69.154
flat angles P-C4'-P energy: -50.181
tors. eta vs tors. theta energy: -77.846
Dist. restrs. and SS energy: 17.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -983.113088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.113088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.364533 (E_RNA)
where:
Base-Base interactions energy: -681.103
where: short stacking energy: -260.385
Base-Backbone interact. energy: 0.166
local terms energy: -308.427378
where:
bonds (distance) C4'-P energy: -67.523
bonds (distance) P-C4' energy: -67.126
flat angles C4'-P-C4' energy: -65.139
flat angles P-C4'-P energy: -39.388
tors. eta vs tors. theta energy: -69.251
Dist. restrs. and SS energy: 6.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -950.976373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.976373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.023694 (E_RNA)
where:
Base-Base interactions energy: -660.590
where: short stacking energy: -265.835
Base-Backbone interact. energy: 1.794
local terms energy: -302.227706
where:
bonds (distance) C4'-P energy: -64.787
bonds (distance) P-C4' energy: -62.275
flat angles C4'-P-C4' energy: -69.535
flat angles P-C4'-P energy: -36.998
tors. eta vs tors. theta energy: -68.632
Dist. restrs. and SS energy: 10.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -918.312143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.312143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.793632 (E_RNA)
where:
Base-Base interactions energy: -637.452
where: short stacking energy: -261.083
Base-Backbone interact. energy: -2.136
local terms energy: -287.204826
where:
bonds (distance) C4'-P energy: -57.622
bonds (distance) P-C4' energy: -61.776
flat angles C4'-P-C4' energy: -61.144
flat angles P-C4'-P energy: -43.082
tors. eta vs tors. theta energy: -63.580
Dist. restrs. and SS energy: 8.481 (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: 5
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -869.059147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.059147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.819889 (E_RNA)
where:
Base-Base interactions energy: -602.709
where: short stacking energy: -241.827
Base-Backbone interact. energy: -1.782
local terms energy: -273.328260
where:
bonds (distance) C4'-P energy: -59.961
bonds (distance) P-C4' energy: -62.277
flat angles C4'-P-C4' energy: -46.209
flat angles P-C4'-P energy: -44.154
tors. eta vs tors. theta energy: -60.727
Dist. restrs. and SS energy: 8.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -776.287218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.287218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.586683 (E_RNA)
where:
Base-Base interactions energy: -543.642
where: short stacking energy: -221.186
Base-Backbone interact. energy: 1.339
local terms energy: -246.284466
where:
bonds (distance) C4'-P energy: -54.391
bonds (distance) P-C4' energy: -45.493
flat angles C4'-P-C4' energy: -52.574
flat angles P-C4'-P energy: -40.901
tors. eta vs tors. theta energy: -52.926
Dist. restrs. and SS energy: 12.299 (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: 6
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -692.436805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.436805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.890768 (E_RNA)
where:
Base-Base interactions energy: -521.292
where: short stacking energy: -196.950
Base-Backbone interact. energy: -1.135
local terms energy: -183.681965
where:
bonds (distance) C4'-P energy: -42.130
bonds (distance) P-C4' energy: -39.583
flat angles C4'-P-C4' energy: -42.637
flat angles P-C4'-P energy: -25.962
tors. eta vs tors. theta energy: -33.370
Dist. restrs. and SS energy: 13.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -677.392198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.392198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.330020 (E_RNA)
where:
Base-Base interactions energy: -464.345
where: short stacking energy: -171.491
Base-Backbone interact. energy: -0.520
local terms energy: -227.465350
where:
bonds (distance) C4'-P energy: -53.749
bonds (distance) P-C4' energy: -60.133
flat angles C4'-P-C4' energy: -43.545
flat angles P-C4'-P energy: -27.599
tors. eta vs tors. theta energy: -42.439
Dist. restrs. and SS energy: 14.938 (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: 33
Temperature: 0.900000
Total energy: -1052.675585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.675585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.187342 (E_RNA)
where:
Base-Base interactions energy: -725.846
where: short stacking energy: -316.257
Base-Backbone interact. energy: -0.697
local terms energy: -342.644444
where:
bonds (distance) C4'-P energy: -73.164
bonds (distance) P-C4' energy: -61.673
flat angles C4'-P-C4' energy: -79.187
flat angles P-C4'-P energy: -48.516
tors. eta vs tors. theta energy: -80.105
Dist. restrs. and SS energy: 16.512 (S_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: 33
Temperature: 0.964286
Total energy: -966.466200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.466200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.272794 (E_RNA)
where:
Base-Base interactions energy: -657.410
where: short stacking energy: -277.547
Base-Backbone interact. energy: -0.688
local terms energy: -321.174918
where:
bonds (distance) C4'-P energy: -65.749
bonds (distance) P-C4' energy: -74.645
flat angles C4'-P-C4' energy: -61.113
flat angles P-C4'-P energy: -45.305
tors. eta vs tors. theta energy: -74.363
Dist. restrs. and SS energy: 12.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -944.766003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.766003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.068119 (E_RNA)
where:
Base-Base interactions energy: -683.406
where: short stacking energy: -278.321
Base-Backbone interact. energy: -0.176
local terms energy: -267.486347
where:
bonds (distance) C4'-P energy: -52.889
bonds (distance) P-C4' energy: -50.089
flat angles C4'-P-C4' energy: -54.934
flat angles P-C4'-P energy: -34.560
tors. eta vs tors. theta energy: -75.013
Dist. restrs. and SS energy: 6.302 (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: 2
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -885.899367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.899367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.902430 (E_RNA)
where:
Base-Base interactions energy: -614.787
where: short stacking energy: -248.333
Base-Backbone interact. energy: -0.881
local terms energy: -273.234620
where:
bonds (distance) C4'-P energy: -60.499
bonds (distance) P-C4' energy: -62.206
flat angles C4'-P-C4' energy: -50.531
flat angles P-C4'-P energy: -36.760
tors. eta vs tors. theta energy: -63.237
Dist. restrs. and SS energy: 3.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -877.633729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.633729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.129696 (E_RNA)
where:
Base-Base interactions energy: -627.016
where: short stacking energy: -248.894
Base-Backbone interact. energy: -1.414
local terms energy: -256.699948
where:
bonds (distance) C4'-P energy: -51.019
bonds (distance) P-C4' energy: -63.412
flat angles C4'-P-C4' energy: -52.993
flat angles P-C4'-P energy: -30.790
tors. eta vs tors. theta energy: -58.487
Dist. restrs. and SS energy: 7.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -876.550405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.550405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.330350 (E_RNA)
where:
Base-Base interactions energy: -615.222
where: short stacking energy: -240.376
Base-Backbone interact. energy: 1.628
local terms energy: -267.735569
where:
bonds (distance) C4'-P energy: -56.253
bonds (distance) P-C4' energy: -59.081
flat angles C4'-P-C4' energy: -52.331
flat angles P-C4'-P energy: -37.336
tors. eta vs tors. theta energy: -62.735
Dist. restrs. and SS energy: 4.780 (S_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: 33
Temperature: 1.285714
Total energy: -721.518536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.518536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.987301 (E_RNA)
where:
Base-Base interactions energy: -521.370
where: short stacking energy: -186.016
Base-Backbone interact. energy: -1.085
local terms energy: -217.635948
where:
bonds (distance) C4'-P energy: -51.070
bonds (distance) P-C4' energy: -43.137
flat angles C4'-P-C4' energy: -55.269
flat angles P-C4'-P energy: -28.399
tors. eta vs tors. theta energy: -39.761
Dist. restrs. and SS energy: 18.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -646.393418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.393418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.104246 (E_RNA)
where:
Base-Base interactions energy: -440.025
where: short stacking energy: -159.724
Base-Backbone interact. energy: -1.734
local terms energy: -222.344966
where:
bonds (distance) C4'-P energy: -44.340
bonds (distance) P-C4' energy: -51.955
flat angles C4'-P-C4' energy: -49.777
flat angles P-C4'-P energy: -30.995
tors. eta vs tors. theta energy: -45.278
Dist. restrs. and SS energy: 17.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1048.939514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.939514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.463245 (E_RNA)
where:
Base-Base interactions energy: -727.623
where: short stacking energy: -315.976
Base-Backbone interact. energy: -0.808
local terms energy: -336.031838
where:
bonds (distance) C4'-P energy: -63.691
bonds (distance) P-C4' energy: -72.821
flat angles C4'-P-C4' energy: -65.203
flat angles P-C4'-P energy: -51.830
tors. eta vs tors. theta energy: -82.487
Dist. restrs. and SS energy: 15.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -988.894451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.894451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.387087 (E_RNA)
where:
Base-Base interactions energy: -683.945
where: short stacking energy: -270.781
Base-Backbone interact. energy: -0.462
local terms energy: -309.980278
where:
bonds (distance) C4'-P energy: -62.932
bonds (distance) P-C4' energy: -64.200
flat angles C4'-P-C4' energy: -69.605
flat angles P-C4'-P energy: -43.201
tors. eta vs tors. theta energy: -70.043
Dist. restrs. and SS energy: 5.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -970.091280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.091280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.741931 (E_RNA)
where:
Base-Base interactions energy: -692.013
where: short stacking energy: -290.257
Base-Backbone interact. energy: -1.079
local terms energy: -287.649999
where:
bonds (distance) C4'-P energy: -50.301
bonds (distance) P-C4' energy: -64.937
flat angles C4'-P-C4' energy: -57.452
flat angles P-C4'-P energy: -36.112
tors. eta vs tors. theta energy: -78.848
Dist. restrs. and SS energy: 10.651 (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: 2
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -918.844491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.844491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.604868 (E_RNA)
where:
Base-Base interactions energy: -642.656
where: short stacking energy: -264.339
Base-Backbone interact. energy: 1.543
local terms energy: -282.491782
where:
bonds (distance) C4'-P energy: -58.056
bonds (distance) P-C4' energy: -46.236
flat angles C4'-P-C4' energy: -57.885
flat angles P-C4'-P energy: -52.960
tors. eta vs tors. theta energy: -67.356
Dist. restrs. and SS energy: 4.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -849.529333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.529333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.309705 (E_RNA)
where:
Base-Base interactions energy: -599.555
where: short stacking energy: -232.411
Base-Backbone interact. energy: -0.765
local terms energy: -260.988893
where:
bonds (distance) C4'-P energy: -54.037
bonds (distance) P-C4' energy: -60.075
flat angles C4'-P-C4' energy: -53.593
flat angles P-C4'-P energy: -35.034
tors. eta vs tors. theta energy: -58.250
Dist. restrs. and SS energy: 11.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -825.225680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.225680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.701167 (E_RNA)
where:
Base-Base interactions energy: -592.576
where: short stacking energy: -231.371
Base-Backbone interact. energy: -0.857
local terms energy: -240.268442
where:
bonds (distance) C4'-P energy: -35.907
bonds (distance) P-C4' energy: -56.366
flat angles C4'-P-C4' energy: -60.038
flat angles P-C4'-P energy: -32.096
tors. eta vs tors. theta energy: -55.862
Dist. restrs. and SS energy: 8.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -765.757230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.757230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.513102 (E_RNA)
where:
Base-Base interactions energy: -548.362
where: short stacking energy: -210.555
Base-Backbone interact. energy: 0.148
local terms energy: -229.299616
where:
bonds (distance) C4'-P energy: -46.033
bonds (distance) P-C4' energy: -62.499
flat angles C4'-P-C4' energy: -48.739
flat angles P-C4'-P energy: -26.365
tors. eta vs tors. theta energy: -45.664
Dist. restrs. and SS energy: 11.756 (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: 34
Temperature: 1.350000
Total energy: -633.989826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.989826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.625368 (E_RNA)
where:
Base-Base interactions energy: -430.446
where: short stacking energy: -175.440
Base-Backbone interact. energy: -0.942
local terms energy: -238.237041
where:
bonds (distance) C4'-P energy: -62.673
bonds (distance) P-C4' energy: -54.927
flat angles C4'-P-C4' energy: -51.269
flat angles P-C4'-P energy: -35.156
tors. eta vs tors. theta energy: -34.211
Dist. restrs. and SS energy: 35.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1026.962065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.962065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.659184 (E_RNA)
where:
Base-Base interactions energy: -709.933
where: short stacking energy: -329.427
Base-Backbone interact. energy: 0.042
local terms energy: -335.768480
where:
bonds (distance) C4'-P energy: -69.627
bonds (distance) P-C4' energy: -59.088
flat angles C4'-P-C4' energy: -66.258
flat angles P-C4'-P energy: -54.428
tors. eta vs tors. theta energy: -86.366
Dist. restrs. and SS energy: 18.697 (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: 3
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -984.856239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.856239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.052263 (E_RNA)
where:
Base-Base interactions energy: -693.424
where: short stacking energy: -261.305
Base-Backbone interact. energy: 1.334
local terms energy: -301.030104
where:
bonds (distance) C4'-P energy: -70.138
bonds (distance) P-C4' energy: -67.499
flat angles C4'-P-C4' energy: -50.941
flat angles P-C4'-P energy: -40.417
tors. eta vs tors. theta energy: -72.036
Dist. restrs. and SS energy: 7.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -959.345249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.345249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.819073 (E_RNA)
where:
Base-Base interactions energy: -682.112
where: short stacking energy: -260.192
Base-Backbone interact. energy: -1.037
local terms energy: -280.669986
where:
bonds (distance) C4'-P energy: -53.063
bonds (distance) P-C4' energy: -60.029
flat angles C4'-P-C4' energy: -58.217
flat angles P-C4'-P energy: -38.910
tors. eta vs tors. theta energy: -70.451
Dist. restrs. and SS energy: 4.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -920.826673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.826673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.486370 (E_RNA)
where:
Base-Base interactions energy: -644.715
where: short stacking energy: -255.385
Base-Backbone interact. energy: -1.337
local terms energy: -280.435035
where:
bonds (distance) C4'-P energy: -53.550
bonds (distance) P-C4' energy: -63.092
flat angles C4'-P-C4' energy: -56.849
flat angles P-C4'-P energy: -42.152
tors. eta vs tors. theta energy: -64.792
Dist. restrs. and SS energy: 5.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -867.079842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.079842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.571396 (E_RNA)
where:
Base-Base interactions energy: -594.368
where: short stacking energy: -236.272
Base-Backbone interact. energy: -0.426
local terms energy: -280.777548
where:
bonds (distance) C4'-P energy: -56.271
bonds (distance) P-C4' energy: -62.939
flat angles C4'-P-C4' energy: -57.790
flat angles P-C4'-P energy: -39.902
tors. eta vs tors. theta energy: -63.875
Dist. restrs. and SS energy: 8.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -852.524480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.524480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.597387 (E_RNA)
where:
Base-Base interactions energy: -605.191
where: short stacking energy: -246.118
Base-Backbone interact. energy: 0.982
local terms energy: -257.388163
where:
bonds (distance) C4'-P energy: -45.990
bonds (distance) P-C4' energy: -56.091
flat angles C4'-P-C4' energy: -54.663
flat angles P-C4'-P energy: -46.134
tors. eta vs tors. theta energy: -54.510
Dist. restrs. and SS energy: 9.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -797.980992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.980992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.242356 (E_RNA)
where:
Base-Base interactions energy: -563.184
where: short stacking energy: -215.825
Base-Backbone interact. energy: 2.349
local terms energy: -248.787708
where:
bonds (distance) C4'-P energy: -59.947
bonds (distance) P-C4' energy: -60.834
flat angles C4'-P-C4' energy: -44.408
flat angles P-C4'-P energy: -36.751
tors. eta vs tors. theta energy: -46.847
Dist. restrs. and SS energy: 10.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -691.030056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.030056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.858758 (E_RNA)
where:
Base-Base interactions energy: -462.244
where: short stacking energy: -188.482
Base-Backbone interact. energy: 0.097
local terms energy: -252.712387
where:
bonds (distance) C4'-P energy: -59.343
bonds (distance) P-C4' energy: -61.582
flat angles C4'-P-C4' energy: -47.299
flat angles P-C4'-P energy: -33.489
tors. eta vs tors. theta energy: -50.999
Dist. restrs. and SS energy: 23.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1021.306107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.306107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.978660 (E_RNA)
where:
Base-Base interactions energy: -703.724
where: short stacking energy: -305.493
Base-Backbone interact. energy: -0.490
local terms energy: -333.764590
where:
bonds (distance) C4'-P energy: -63.183
bonds (distance) P-C4' energy: -64.361
flat angles C4'-P-C4' energy: -72.778
flat angles P-C4'-P energy: -51.772
tors. eta vs tors. theta energy: -81.671
Dist. restrs. and SS energy: 16.673 (S_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: 36
Temperature: 0.964286
Total energy: -974.031164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.031164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.922145 (E_RNA)
where:
Base-Base interactions energy: -691.311
where: short stacking energy: -286.359
Base-Backbone interact. energy: -0.592
local terms energy: -289.018644
where:
bonds (distance) C4'-P energy: -57.270
bonds (distance) P-C4' energy: -64.367
flat angles C4'-P-C4' energy: -57.048
flat angles P-C4'-P energy: -32.891
tors. eta vs tors. theta energy: -77.443
Dist. restrs. and SS energy: 6.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -995.762547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.762547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.970130 (E_RNA)
where:
Base-Base interactions energy: -717.581
where: short stacking energy: -286.498
Base-Backbone interact. energy: 0.752
local terms energy: -286.140349
where:
bonds (distance) C4'-P energy: -58.885
bonds (distance) P-C4' energy: -57.859
flat angles C4'-P-C4' energy: -59.820
flat angles P-C4'-P energy: -34.931
tors. eta vs tors. theta energy: -74.645
Dist. restrs. and SS energy: 7.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -920.974807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.974807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.782995 (E_RNA)
where:
Base-Base interactions energy: -643.754
where: short stacking energy: -262.828
Base-Backbone interact. energy: -0.382
local terms energy: -283.646985
where:
bonds (distance) C4'-P energy: -53.710
bonds (distance) P-C4' energy: -72.208
flat angles C4'-P-C4' energy: -62.872
flat angles P-C4'-P energy: -29.952
tors. eta vs tors. theta energy: -64.905
Dist. restrs. and SS energy: 6.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -872.764923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.764923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.781982 (E_RNA)
where:
Base-Base interactions energy: -621.409
where: short stacking energy: -239.813
Base-Backbone interact. energy: -1.583
local terms energy: -254.790549
where:
bonds (distance) C4'-P energy: -49.956
bonds (distance) P-C4' energy: -52.257
flat angles C4'-P-C4' energy: -56.598
flat angles P-C4'-P energy: -31.241
tors. eta vs tors. theta energy: -64.738
Dist. restrs. and SS energy: 5.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -833.212589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.212589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.368198 (E_RNA)
where:
Base-Base interactions energy: -571.265
where: short stacking energy: -225.831
Base-Backbone interact. energy: 0.236
local terms energy: -276.728721
where:
bonds (distance) C4'-P energy: -63.072
bonds (distance) P-C4' energy: -54.547
flat angles C4'-P-C4' energy: -71.688
flat angles P-C4'-P energy: -39.307
tors. eta vs tors. theta energy: -48.115
Dist. restrs. and SS energy: 11.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.390 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -730.768311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.768311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.760381 (E_RNA)
where:
Base-Base interactions energy: -522.055
where: short stacking energy: -213.811
Base-Backbone interact. energy: -0.774
local terms energy: -236.930848
where:
bonds (distance) C4'-P energy: -54.597
bonds (distance) P-C4' energy: -43.154
flat angles C4'-P-C4' energy: -56.724
flat angles P-C4'-P energy: -39.153
tors. eta vs tors. theta energy: -43.303
Dist. restrs. and SS energy: 28.992 (S_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: 36
Temperature: 1.350000
Total energy: -770.962232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.962232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.709898 (E_RNA)
where:
Base-Base interactions energy: -564.907
where: short stacking energy: -220.692
Base-Backbone interact. energy: 0.213
local terms energy: -222.483234
where:
bonds (distance) C4'-P energy: -48.444
bonds (distance) P-C4' energy: -46.439
flat angles C4'-P-C4' energy: -47.167
flat angles P-C4'-P energy: -32.413
tors. eta vs tors. theta energy: -48.020
Dist. restrs. and SS energy: 14.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1062.135896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.135896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.336222 (E_RNA)
where:
Base-Base interactions energy: -742.713
where: short stacking energy: -320.281
Base-Backbone interact. energy: 1.240
local terms energy: -337.483756
where:
bonds (distance) C4'-P energy: -74.334
bonds (distance) P-C4' energy: -67.637
flat angles C4'-P-C4' energy: -67.465
flat angles P-C4'-P energy: -49.652
tors. eta vs tors. theta energy: -78.396
Dist. restrs. and SS energy: 16.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 37
Temperature: 0.964286
Total energy: -1033.468523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.468523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.458431 (E_RNA)
where:
Base-Base interactions energy: -708.105
where: short stacking energy: -288.910
Base-Backbone interact. energy: 0.288
local terms energy: -329.641433
where:
bonds (distance) C4'-P energy: -63.237
bonds (distance) P-C4' energy: -68.310
flat angles C4'-P-C4' energy: -75.637
flat angles P-C4'-P energy: -42.940
tors. eta vs tors. theta energy: -79.519
Dist. restrs. and SS energy: 3.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -971.024784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.024784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.695820 (E_RNA)
where:
Base-Base interactions energy: -676.225
where: short stacking energy: -274.806
Base-Backbone interact. energy: -0.272
local terms energy: -301.199352
where:
bonds (distance) C4'-P energy: -65.271
bonds (distance) P-C4' energy: -75.724
flat angles C4'-P-C4' energy: -61.241
flat angles P-C4'-P energy: -33.067
tors. eta vs tors. theta energy: -65.896
Dist. restrs. and SS energy: 6.671 (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: 2
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -937.816695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.816695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.406895 (E_RNA)
where:
Base-Base interactions energy: -660.168
where: short stacking energy: -268.022
Base-Backbone interact. energy: -1.232
local terms energy: -283.006759
where:
bonds (distance) C4'-P energy: -57.606
bonds (distance) P-C4' energy: -54.186
flat angles C4'-P-C4' energy: -67.718
flat angles P-C4'-P energy: -34.344
tors. eta vs tors. theta energy: -69.153
Dist. restrs. and SS energy: 6.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -890.867366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.867366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.898893 (E_RNA)
where:
Base-Base interactions energy: -633.874
where: short stacking energy: -258.156
Base-Backbone interact. energy: -1.513
local terms energy: -265.512565
where:
bonds (distance) C4'-P energy: -50.668
bonds (distance) P-C4' energy: -49.760
flat angles C4'-P-C4' energy: -54.419
flat angles P-C4'-P energy: -32.723
tors. eta vs tors. theta energy: -77.942
Dist. restrs. and SS energy: 10.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -864.496418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.496418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.164488 (E_RNA)
where:
Base-Base interactions energy: -621.417
where: short stacking energy: -235.676
Base-Backbone interact. energy: -0.375
local terms energy: -249.825496
where:
bonds (distance) C4'-P energy: -54.999
bonds (distance) P-C4' energy: -36.369
flat angles C4'-P-C4' energy: -62.659
flat angles P-C4'-P energy: -45.244
tors. eta vs tors. theta energy: -50.554
Dist. restrs. and SS energy: 6.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -718.671440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.671440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.548264 (E_RNA)
where:
Base-Base interactions energy: -504.952
where: short stacking energy: -185.814
Base-Backbone interact. energy: 0.192
local terms energy: -242.788253
where:
bonds (distance) C4'-P energy: -57.328
bonds (distance) P-C4' energy: -43.624
flat angles C4'-P-C4' energy: -57.819
flat angles P-C4'-P energy: -37.260
tors. eta vs tors. theta energy: -46.757
Dist. restrs. and SS energy: 28.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -763.694147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.694147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.303772 (E_RNA)
where:
Base-Base interactions energy: -561.019
where: short stacking energy: -201.208
Base-Backbone interact. energy: -0.615
local terms energy: -214.670158
where:
bonds (distance) C4'-P energy: -45.271
bonds (distance) P-C4' energy: -35.072
flat angles C4'-P-C4' energy: -57.466
flat angles P-C4'-P energy: -30.069
tors. eta vs tors. theta energy: -46.792
Dist. restrs. and SS energy: 12.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1055.416465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.416465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.097398 (E_RNA)
where:
Base-Base interactions energy: -746.874
where: short stacking energy: -323.841
Base-Backbone interact. energy: -0.830
local terms energy: -322.393419
where:
bonds (distance) C4'-P energy: -61.748
bonds (distance) P-C4' energy: -56.521
flat angles C4'-P-C4' energy: -72.295
flat angles P-C4'-P energy: -48.170
tors. eta vs tors. theta energy: -83.660
Dist. restrs. and SS energy: 14.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -1010.387220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.387220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.747794 (E_RNA)
where:
Base-Base interactions energy: -701.023
where: short stacking energy: -290.880
Base-Backbone interact. energy: 0.330
local terms energy: -318.054775
where:
bonds (distance) C4'-P energy: -66.079
bonds (distance) P-C4' energy: -59.320
flat angles C4'-P-C4' energy: -78.412
flat angles P-C4'-P energy: -38.025
tors. eta vs tors. theta energy: -76.219
Dist. restrs. and SS energy: 8.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -976.518824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.518824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.062470 (E_RNA)
where:
Base-Base interactions energy: -679.875
where: short stacking energy: -274.516
Base-Backbone interact. energy: 0.476
local terms energy: -305.524107
where:
bonds (distance) C4'-P energy: -59.242
bonds (distance) P-C4' energy: -65.935
flat angles C4'-P-C4' energy: -62.348
flat angles P-C4'-P energy: -46.356
tors. eta vs tors. theta energy: -71.643
Dist. restrs. and SS energy: 7.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -958.955196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.955196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.731986 (E_RNA)
where:
Base-Base interactions energy: -675.087
where: short stacking energy: -256.021
Base-Backbone interact. energy: 1.041
local terms energy: -288.685862
where:
bonds (distance) C4'-P energy: -57.679
bonds (distance) P-C4' energy: -66.678
flat angles C4'-P-C4' energy: -65.900
flat angles P-C4'-P energy: -33.592
tors. eta vs tors. theta energy: -64.836
Dist. restrs. and SS energy: 3.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -876.454871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.454871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.545472 (E_RNA)
where:
Base-Base interactions energy: -613.031
where: short stacking energy: -248.219
Base-Backbone interact. energy: -1.594
local terms energy: -268.920086
where:
bonds (distance) C4'-P energy: -60.349
bonds (distance) P-C4' energy: -46.106
flat angles C4'-P-C4' energy: -65.377
flat angles P-C4'-P energy: -31.479
tors. eta vs tors. theta energy: -65.608
Dist. restrs. and SS energy: 7.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -852.677309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.677309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.392932 (E_RNA)
where:
Base-Base interactions energy: -596.526
where: short stacking energy: -216.073
Base-Backbone interact. energy: 0.309
local terms energy: -261.176123
where:
bonds (distance) C4'-P energy: -52.753
bonds (distance) P-C4' energy: -54.477
flat angles C4'-P-C4' energy: -58.343
flat angles P-C4'-P energy: -43.508
tors. eta vs tors. theta energy: -52.094
Dist. restrs. and SS energy: 4.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -754.446914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.446914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.262612 (E_RNA)
where:
Base-Base interactions energy: -526.772
where: short stacking energy: -209.803
Base-Backbone interact. energy: 1.009
local terms energy: -243.865141
where:
bonds (distance) C4'-P energy: -57.374
bonds (distance) P-C4' energy: -57.772
flat angles C4'-P-C4' energy: -47.007
flat angles P-C4'-P energy: -40.239
tors. eta vs tors. theta energy: -41.473
Dist. restrs. and SS energy: 12.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -744.469615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.469615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.497040 (E_RNA)
where:
Base-Base interactions energy: -570.095
where: short stacking energy: -218.046
Base-Backbone interact. energy: 1.433
local terms energy: -195.835568
where:
bonds (distance) C4'-P energy: -34.280
bonds (distance) P-C4' energy: -49.355
flat angles C4'-P-C4' energy: -48.661
flat angles P-C4'-P energy: -29.627
tors. eta vs tors. theta energy: -33.912
Dist. restrs. and SS energy: 20.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1088.661532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.661532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.757006 (E_RNA)
where:
Base-Base interactions energy: -762.617
where: short stacking energy: -332.667
Base-Backbone interact. energy: -0.791
local terms energy: -339.420297
where:
bonds (distance) C4'-P energy: -66.308
bonds (distance) P-C4' energy: -64.737
flat angles C4'-P-C4' energy: -73.180
flat angles P-C4'-P energy: -44.832
tors. eta vs tors. theta energy: -90.363
Dist. restrs. and SS energy: 14.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -996.707966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.707966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.682655 (E_RNA)
where:
Base-Base interactions energy: -693.545
where: short stacking energy: -276.529
Base-Backbone interact. energy: -0.491
local terms energy: -309.033170
where:
bonds (distance) C4'-P energy: -62.288
bonds (distance) P-C4' energy: -74.136
flat angles C4'-P-C4' energy: -68.059
flat angles P-C4'-P energy: -32.031
tors. eta vs tors. theta energy: -72.518
Dist. restrs. and SS energy: 5.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -969.704403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.704403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.363203 (E_RNA)
where:
Base-Base interactions energy: -688.362
where: short stacking energy: -282.574
Base-Backbone interact. energy: -0.909
local terms energy: -290.092877
where:
bonds (distance) C4'-P energy: -50.675
bonds (distance) P-C4' energy: -61.483
flat angles C4'-P-C4' energy: -67.187
flat angles P-C4'-P energy: -42.746
tors. eta vs tors. theta energy: -68.002
Dist. restrs. and SS energy: 9.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -991.754960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.754960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.030006 (E_RNA)
where:
Base-Base interactions energy: -712.091
where: short stacking energy: -290.466
Base-Backbone interact. energy: -1.678
local terms energy: -282.261739
where:
bonds (distance) C4'-P energy: -64.269
bonds (distance) P-C4' energy: -53.546
flat angles C4'-P-C4' energy: -62.817
flat angles P-C4'-P energy: -39.873
tors. eta vs tors. theta energy: -61.756
Dist. restrs. and SS energy: 4.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -865.911561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.911561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.229243 (E_RNA)
where:
Base-Base interactions energy: -590.812
where: short stacking energy: -234.444
Base-Backbone interact. energy: -0.899
local terms energy: -286.518549
where:
bonds (distance) C4'-P energy: -57.383
bonds (distance) P-C4' energy: -60.682
flat angles C4'-P-C4' energy: -62.903
flat angles P-C4'-P energy: -37.734
tors. eta vs tors. theta energy: -67.816
Dist. restrs. and SS energy: 12.318 (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: 4
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -780.212584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.212584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.596815 (E_RNA)
where:
Base-Base interactions energy: -579.953
where: short stacking energy: -235.183
Base-Backbone interact. energy: -0.711
local terms energy: -220.202151
where:
bonds (distance) C4'-P energy: -33.843
bonds (distance) P-C4' energy: -44.237
flat angles C4'-P-C4' energy: -61.127
flat angles P-C4'-P energy: -17.818
tors. eta vs tors. theta energy: -63.179
Dist. restrs. and SS energy: 18.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -818.744412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.744412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.772723 (E_RNA)
where:
Base-Base interactions energy: -580.400
where: short stacking energy: -221.900
Base-Backbone interact. energy: 0.798
local terms energy: -246.170778
where:
bonds (distance) C4'-P energy: -47.827
bonds (distance) P-C4' energy: -46.435
flat angles C4'-P-C4' energy: -62.488
flat angles P-C4'-P energy: -29.110
tors. eta vs tors. theta energy: -60.311
Dist. restrs. and SS energy: 7.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -762.773477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.773477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.689946 (E_RNA)
where:
Base-Base interactions energy: -556.329
where: short stacking energy: -220.230
Base-Backbone interact. energy: -1.839
local terms energy: -226.521779
where:
bonds (distance) C4'-P energy: -58.984
bonds (distance) P-C4' energy: -47.327
flat angles C4'-P-C4' energy: -45.454
flat angles P-C4'-P energy: -21.784
tors. eta vs tors. theta energy: -52.973
Dist. restrs. and SS energy: 21.916 (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: 8
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1055.708289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.708289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.497730 (E_RNA)
where:
Base-Base interactions energy: -728.884
where: short stacking energy: -317.860
Base-Backbone interact. energy: -1.763
local terms energy: -342.860640
where:
bonds (distance) C4'-P energy: -75.847
bonds (distance) P-C4' energy: -67.232
flat angles C4'-P-C4' energy: -69.657
flat angles P-C4'-P energy: -43.523
tors. eta vs tors. theta energy: -86.601
Dist. restrs. and SS energy: 17.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -1004.082982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.082982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.714219 (E_RNA)
where:
Base-Base interactions energy: -698.639
where: short stacking energy: -277.749
Base-Backbone interact. energy: -0.943
local terms energy: -311.132167
where:
bonds (distance) C4'-P energy: -63.536
bonds (distance) P-C4' energy: -63.497
flat angles C4'-P-C4' energy: -72.553
flat angles P-C4'-P energy: -42.189
tors. eta vs tors. theta energy: -69.357
Dist. restrs. and SS energy: 6.631 (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: 2
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -975.835749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.835749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.999287 (E_RNA)
where:
Base-Base interactions energy: -683.022
where: short stacking energy: -275.090
Base-Backbone interact. energy: -0.663
local terms energy: -296.314502
where:
bonds (distance) C4'-P energy: -71.240
bonds (distance) P-C4' energy: -54.675
flat angles C4'-P-C4' energy: -68.354
flat angles P-C4'-P energy: -33.271
tors. eta vs tors. theta energy: -68.775
Dist. restrs. and SS energy: 4.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -941.478887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.478887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.312568 (E_RNA)
where:
Base-Base interactions energy: -667.624
where: short stacking energy: -267.996
Base-Backbone interact. energy: -1.530
local terms energy: -276.158242
where:
bonds (distance) C4'-P energy: -66.363
bonds (distance) P-C4' energy: -55.037
flat angles C4'-P-C4' energy: -58.885
flat angles P-C4'-P energy: -32.387
tors. eta vs tors. theta energy: -63.486
Dist. restrs. and SS energy: 3.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -867.208179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.208179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.438669 (E_RNA)
where:
Base-Base interactions energy: -620.209
where: short stacking energy: -247.591
Base-Backbone interact. energy: 0.226
local terms energy: -255.455530
where:
bonds (distance) C4'-P energy: -58.117
bonds (distance) P-C4' energy: -59.142
flat angles C4'-P-C4' energy: -56.088
flat angles P-C4'-P energy: -30.473
tors. eta vs tors. theta energy: -51.636
Dist. restrs. and SS energy: 8.230 (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: 4
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -805.270038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.270038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.224211 (E_RNA)
where:
Base-Base interactions energy: -553.942
where: short stacking energy: -220.296
Base-Backbone interact. energy: -0.425
local terms energy: -268.483355
where:
bonds (distance) C4'-P energy: -54.568
bonds (distance) P-C4' energy: -59.798
flat angles C4'-P-C4' energy: -67.285
flat angles P-C4'-P energy: -33.540
tors. eta vs tors. theta energy: -53.292
Dist. restrs. and SS energy: 16.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -811.257311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.257311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.979488 (E_RNA)
where:
Base-Base interactions energy: -586.580
where: short stacking energy: -232.735
Base-Backbone interact. energy: 0.073
local terms energy: -229.472777
where:
bonds (distance) C4'-P energy: -34.932
bonds (distance) P-C4' energy: -53.632
flat angles C4'-P-C4' energy: -61.646
flat angles P-C4'-P energy: -23.452
tors. eta vs tors. theta energy: -55.810
Dist. restrs. and SS energy: 4.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -751.542418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.542418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.232431 (E_RNA)
where:
Base-Base interactions energy: -544.479
where: short stacking energy: -236.846
Base-Backbone interact. energy: 0.034
local terms energy: -223.787975
where:
bonds (distance) C4'-P energy: -42.960
bonds (distance) P-C4' energy: -50.550
flat angles C4'-P-C4' energy: -55.761
flat angles P-C4'-P energy: -27.563
tors. eta vs tors. theta energy: -46.954
Dist. restrs. and SS energy: 16.690 (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: 41
Temperature: 0.900000
Total energy: -1050.389757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.389757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.870579 (E_RNA)
where:
Base-Base interactions energy: -731.650
where: short stacking energy: -310.106
Base-Backbone interact. energy: -1.864
local terms energy: -333.688196
where:
bonds (distance) C4'-P energy: -65.690
bonds (distance) P-C4' energy: -72.905
flat angles C4'-P-C4' energy: -76.959
flat angles P-C4'-P energy: -47.074
tors. eta vs tors. theta energy: -71.059
Dist. restrs. and SS energy: 16.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -984.833574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.833574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.654635 (E_RNA)
where:
Base-Base interactions energy: -675.622
where: short stacking energy: -277.762
Base-Backbone interact. energy: -0.730
local terms energy: -320.302136
where:
bonds (distance) C4'-P energy: -70.564
bonds (distance) P-C4' energy: -64.470
flat angles C4'-P-C4' energy: -66.688
flat angles P-C4'-P energy: -44.469
tors. eta vs tors. theta energy: -74.111
Dist. restrs. and SS energy: 11.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -990.262288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.262288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.405301 (E_RNA)
where:
Base-Base interactions energy: -701.813
where: short stacking energy: -296.546
Base-Backbone interact. energy: -1.514
local terms energy: -294.078726
where:
bonds (distance) C4'-P energy: -49.715
bonds (distance) P-C4' energy: -57.388
flat angles C4'-P-C4' energy: -73.638
flat angles P-C4'-P energy: -39.284
tors. eta vs tors. theta energy: -74.054
Dist. restrs. and SS energy: 7.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -945.214684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.214684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.904201 (E_RNA)
where:
Base-Base interactions energy: -678.462
where: short stacking energy: -278.320
Base-Backbone interact. energy: -0.070
local terms energy: -273.373058
where:
bonds (distance) C4'-P energy: -53.096
bonds (distance) P-C4' energy: -56.790
flat angles C4'-P-C4' energy: -56.894
flat angles P-C4'-P energy: -36.991
tors. eta vs tors. theta energy: -69.601
Dist. restrs. and SS energy: 6.690 (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: 1
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -884.481118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.481118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.225114 (E_RNA)
where:
Base-Base interactions energy: -645.684
where: short stacking energy: -253.832
Base-Backbone interact. energy: -1.415
local terms energy: -245.126036
where:
bonds (distance) C4'-P energy: -52.850
bonds (distance) P-C4' energy: -44.991
flat angles C4'-P-C4' energy: -53.684
flat angles P-C4'-P energy: -35.083
tors. eta vs tors. theta energy: -58.517
Dist. restrs. and SS energy: 7.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -802.246173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.246173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.248102 (E_RNA)
where:
Base-Base interactions energy: -553.556
where: short stacking energy: -214.560
Base-Backbone interact. energy: -0.446
local terms energy: -265.222245
where:
bonds (distance) C4'-P energy: -46.945
bonds (distance) P-C4' energy: -59.950
flat angles C4'-P-C4' energy: -67.099
flat angles P-C4'-P energy: -35.815
tors. eta vs tors. theta energy: -55.413
Dist. restrs. and SS energy: 16.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -843.524277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.524277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.445310 (E_RNA)
where:
Base-Base interactions energy: -574.750
where: short stacking energy: -217.696
Base-Backbone interact. energy: -1.508
local terms energy: -274.187365
where:
bonds (distance) C4'-P energy: -56.544
bonds (distance) P-C4' energy: -67.432
flat angles C4'-P-C4' energy: -66.252
flat angles P-C4'-P energy: -30.858
tors. eta vs tors. theta energy: -53.101
Dist. restrs. and SS energy: 6.921 (S_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: 41
Temperature: 1.350000
Total energy: -777.763930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.763930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.056133 (E_RNA)
where:
Base-Base interactions energy: -531.874
where: short stacking energy: -206.532
Base-Backbone interact. energy: 1.986
local terms energy: -260.168049
where:
bonds (distance) C4'-P energy: -61.637
bonds (distance) P-C4' energy: -60.715
flat angles C4'-P-C4' energy: -53.127
flat angles P-C4'-P energy: -32.261
tors. eta vs tors. theta energy: -52.428
Dist. restrs. and SS energy: 12.292 (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: 42
Temperature: 0.900000
Total energy: -1038.858269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.858269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.207805 (E_RNA)
where:
Base-Base interactions energy: -738.177
where: short stacking energy: -317.281
Base-Backbone interact. energy: 1.655
local terms energy: -317.685074
where:
bonds (distance) C4'-P energy: -70.296
bonds (distance) P-C4' energy: -62.606
flat angles C4'-P-C4' energy: -67.752
flat angles P-C4'-P energy: -38.299
tors. eta vs tors. theta energy: -78.733
Dist. restrs. and SS energy: 15.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -991.282996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.282996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.157150 (E_RNA)
where:
Base-Base interactions energy: -684.334
where: short stacking energy: -281.781
Base-Backbone interact. energy: -2.293
local terms energy: -312.954079
where:
bonds (distance) C4'-P energy: -62.025
bonds (distance) P-C4' energy: -68.549
flat angles C4'-P-C4' energy: -69.987
flat angles P-C4'-P energy: -40.884
tors. eta vs tors. theta energy: -71.510
Dist. restrs. and SS energy: 6.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -964.086641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.086641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.176711 (E_RNA)
where:
Base-Base interactions energy: -687.511
where: short stacking energy: -295.860
Base-Backbone interact. energy: 1.317
local terms energy: -285.982094
where:
bonds (distance) C4'-P energy: -60.781
bonds (distance) P-C4' energy: -54.901
flat angles C4'-P-C4' energy: -61.180
flat angles P-C4'-P energy: -40.916
tors. eta vs tors. theta energy: -68.205
Dist. restrs. and SS energy: 8.090 (S_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: 42
Temperature: 1.092857
Total energy: -953.578031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.578031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.968760 (E_RNA)
where:
Base-Base interactions energy: -674.929
where: short stacking energy: -276.255
Base-Backbone interact. energy: -0.244
local terms energy: -284.795901
where:
bonds (distance) C4'-P energy: -56.897
bonds (distance) P-C4' energy: -62.357
flat angles C4'-P-C4' energy: -60.634
flat angles P-C4'-P energy: -33.817
tors. eta vs tors. theta energy: -71.091
Dist. restrs. and SS energy: 6.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -908.277960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.277960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.993653 (E_RNA)
where:
Base-Base interactions energy: -653.586
where: short stacking energy: -256.587
Base-Backbone interact. energy: -0.045
local terms energy: -259.363262
where:
bonds (distance) C4'-P energy: -51.909
bonds (distance) P-C4' energy: -58.439
flat angles C4'-P-C4' energy: -53.440
flat angles P-C4'-P energy: -37.793
tors. eta vs tors. theta energy: -57.783
Dist. restrs. and SS energy: 4.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -794.514445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.514445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.354805 (E_RNA)
where:
Base-Base interactions energy: -551.721
where: short stacking energy: -216.621
Base-Backbone interact. energy: -1.052
local terms energy: -257.187855
where:
bonds (distance) C4'-P energy: -59.446
bonds (distance) P-C4' energy: -60.857
flat angles C4'-P-C4' energy: -46.035
flat angles P-C4'-P energy: -37.157
tors. eta vs tors. theta energy: -53.694
Dist. restrs. and SS energy: 14.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -821.412276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.412276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.471317 (E_RNA)
where:
Base-Base interactions energy: -586.183
where: short stacking energy: -214.929
Base-Backbone interact. energy: 3.135
local terms energy: -253.423144
where:
bonds (distance) C4'-P energy: -40.146
bonds (distance) P-C4' energy: -65.225
flat angles C4'-P-C4' energy: -71.343
flat angles P-C4'-P energy: -25.273
tors. eta vs tors. theta energy: -51.437
Dist. restrs. and SS energy: 15.059 (S_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: 1.350000
Total energy: -827.200917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.200917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.366698 (E_RNA)
where:
Base-Base interactions energy: -572.666
where: short stacking energy: -225.742
Base-Backbone interact. energy: 0.099
local terms energy: -263.234705
where:
bonds (distance) C4'-P energy: -60.894
bonds (distance) P-C4' energy: -57.123
flat angles C4'-P-C4' energy: -58.039
flat angles P-C4'-P energy: -26.969
tors. eta vs tors. theta energy: -60.210
Dist. restrs. and SS energy: 7.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1044.689455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.689455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.225287 (E_RNA)
where:
Base-Base interactions energy: -745.192
where: short stacking energy: -308.910
Base-Backbone interact. energy: -0.865
local terms energy: -313.168725
where:
bonds (distance) C4'-P energy: -59.580
bonds (distance) P-C4' energy: -67.070
flat angles C4'-P-C4' energy: -66.586
flat angles P-C4'-P energy: -38.902
tors. eta vs tors. theta energy: -81.030
Dist. restrs. and SS energy: 14.536 (S_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: 43
Temperature: 0.964286
Total energy: -999.878390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.878390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.621520 (E_RNA)
where:
Base-Base interactions energy: -701.842
where: short stacking energy: -286.097
Base-Backbone interact. energy: 2.712
local terms energy: -306.491293
where:
bonds (distance) C4'-P energy: -67.799
bonds (distance) P-C4' energy: -61.292
flat angles C4'-P-C4' energy: -58.613
flat angles P-C4'-P energy: -43.373
tors. eta vs tors. theta energy: -75.414
Dist. restrs. and SS energy: 5.743 (S_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: 43
Temperature: 1.028571
Total energy: -980.612603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.612603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.797175 (E_RNA)
where:
Base-Base interactions energy: -681.379
where: short stacking energy: -278.804
Base-Backbone interact. energy: -1.312
local terms energy: -306.153167
where:
bonds (distance) C4'-P energy: -70.637
bonds (distance) P-C4' energy: -63.526
flat angles C4'-P-C4' energy: -63.394
flat angles P-C4'-P energy: -33.761
tors. eta vs tors. theta energy: -74.834
Dist. restrs. and SS energy: 8.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -953.693127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.693127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.889392 (E_RNA)
where:
Base-Base interactions energy: -668.049
where: short stacking energy: -274.265
Base-Backbone interact. energy: -0.791
local terms energy: -289.049813
where:
bonds (distance) C4'-P energy: -55.941
bonds (distance) P-C4' energy: -61.360
flat angles C4'-P-C4' energy: -59.526
flat angles P-C4'-P energy: -45.633
tors. eta vs tors. theta energy: -66.589
Dist. restrs. and SS energy: 4.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -927.891638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.891638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.019363 (E_RNA)
where:
Base-Base interactions energy: -664.208
where: short stacking energy: -263.524
Base-Backbone interact. energy: -0.687
local terms energy: -268.125032
where:
bonds (distance) C4'-P energy: -57.981
bonds (distance) P-C4' energy: -45.558
flat angles C4'-P-C4' energy: -72.008
flat angles P-C4'-P energy: -30.508
tors. eta vs tors. theta energy: -62.070
Dist. restrs. and SS energy: 5.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -851.418073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.418073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.058577 (E_RNA)
where:
Base-Base interactions energy: -623.489
where: short stacking energy: -227.213
Base-Backbone interact. energy: -0.711
local terms energy: -245.858349
where:
bonds (distance) C4'-P energy: -48.916
bonds (distance) P-C4' energy: -42.832
flat angles C4'-P-C4' energy: -60.883
flat angles P-C4'-P energy: -36.884
tors. eta vs tors. theta energy: -56.343
Dist. restrs. and SS energy: 18.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -712.080529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.080529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.296360 (E_RNA)
where:
Base-Base interactions energy: -511.090
where: short stacking energy: -213.084
Base-Backbone interact. energy: -0.576
local terms energy: -232.216918
where:
bonds (distance) C4'-P energy: -53.925
bonds (distance) P-C4' energy: -50.687
flat angles C4'-P-C4' energy: -56.547
flat angles P-C4'-P energy: -30.536
tors. eta vs tors. theta energy: -40.522
Dist. restrs. and SS energy: 29.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -830.032800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.032800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.528236 (E_RNA)
where:
Base-Base interactions energy: -573.725
where: short stacking energy: -243.134
Base-Backbone interact. energy: -0.250
local terms energy: -261.553421
where:
bonds (distance) C4'-P energy: -43.562
bonds (distance) P-C4' energy: -52.613
flat angles C4'-P-C4' energy: -60.628
flat angles P-C4'-P energy: -39.837
tors. eta vs tors. theta energy: -64.914
Dist. restrs. and SS energy: 5.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1039.070101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.070101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.563039 (E_RNA)
where:
Base-Base interactions energy: -720.742
where: short stacking energy: -316.596
Base-Backbone interact. energy: -1.297
local terms energy: -330.524600
where:
bonds (distance) C4'-P energy: -75.031
bonds (distance) P-C4' energy: -61.954
flat angles C4'-P-C4' energy: -65.459
flat angles P-C4'-P energy: -45.988
tors. eta vs tors. theta energy: -82.093
Dist. restrs. and SS energy: 13.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -997.951000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.951000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.357855 (E_RNA)
where:
Base-Base interactions energy: -698.157
where: short stacking energy: -289.320
Base-Backbone interact. energy: 1.042
local terms energy: -306.806912
where:
bonds (distance) C4'-P energy: -56.046
bonds (distance) P-C4' energy: -67.922
flat angles C4'-P-C4' energy: -65.248
flat angles P-C4'-P energy: -38.603
tors. eta vs tors. theta energy: -78.987
Dist. restrs. and SS energy: 5.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -963.907022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.907022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.008798 (E_RNA)
where:
Base-Base interactions energy: -683.749
where: short stacking energy: -266.267
Base-Backbone interact. energy: -1.250
local terms energy: -288.637308
where:
bonds (distance) C4'-P energy: -52.489
bonds (distance) P-C4' energy: -64.533
flat angles C4'-P-C4' energy: -60.218
flat angles P-C4'-P energy: -41.794
tors. eta vs tors. theta energy: -69.603
Dist. restrs. and SS energy: 9.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -946.777592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.777592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.083306 (E_RNA)
where:
Base-Base interactions energy: -660.013
where: short stacking energy: -279.745
Base-Backbone interact. energy: -1.060
local terms energy: -293.009947
where:
bonds (distance) C4'-P energy: -53.439
bonds (distance) P-C4' energy: -63.061
flat angles C4'-P-C4' energy: -61.146
flat angles P-C4'-P energy: -44.397
tors. eta vs tors. theta energy: -70.967
Dist. restrs. and SS energy: 7.306 (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: 2
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -920.540851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.540851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.146675 (E_RNA)
where:
Base-Base interactions energy: -656.171
where: short stacking energy: -260.944
Base-Backbone interact. energy: -0.097
local terms energy: -274.878477
where:
bonds (distance) C4'-P energy: -52.526
bonds (distance) P-C4' energy: -60.750
flat angles C4'-P-C4' energy: -56.679
flat angles P-C4'-P energy: -41.668
tors. eta vs tors. theta energy: -63.255
Dist. restrs. and SS energy: 10.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -829.722973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.722973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.881287 (E_RNA)
where:
Base-Base interactions energy: -588.024
where: short stacking energy: -204.637
Base-Backbone interact. energy: -1.698
local terms energy: -252.748913
where:
bonds (distance) C4'-P energy: -50.446
bonds (distance) P-C4' energy: -49.279
flat angles C4'-P-C4' energy: -69.473
flat angles P-C4'-P energy: -37.495
tors. eta vs tors. theta energy: -46.056
Dist. restrs. and SS energy: 12.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -858.006795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.006795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.845771 (E_RNA)
where:
Base-Base interactions energy: -589.483
where: short stacking energy: -253.659
Base-Backbone interact. energy: -0.534
local terms energy: -280.829254
where:
bonds (distance) C4'-P energy: -58.124
bonds (distance) P-C4' energy: -60.154
flat angles C4'-P-C4' energy: -52.408
flat angles P-C4'-P energy: -41.389
tors. eta vs tors. theta energy: -68.755
Dist. restrs. and SS energy: 12.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -714.720097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.720097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.323341 (E_RNA)
where:
Base-Base interactions energy: -490.212
where: short stacking energy: -206.026
Base-Backbone interact. energy: -1.092
local terms energy: -240.170283
where:
bonds (distance) C4'-P energy: -58.867
bonds (distance) P-C4' energy: -56.083
flat angles C4'-P-C4' energy: -42.791
flat angles P-C4'-P energy: -34.904
tors. eta vs tors. theta energy: -47.526
Dist. restrs. and SS energy: 16.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1061.989077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.989077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.773947 (E_RNA)
where:
Base-Base interactions energy: -747.911
where: short stacking energy: -322.978
Base-Backbone interact. energy: -0.830
local terms energy: -325.033075
where:
bonds (distance) C4'-P energy: -69.468
bonds (distance) P-C4' energy: -57.055
flat angles C4'-P-C4' energy: -65.395
flat angles P-C4'-P energy: -45.222
tors. eta vs tors. theta energy: -87.894
Dist. restrs. and SS energy: 11.785 (S_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: 45
Temperature: 0.964286
Total energy: -1001.110092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.110092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.936053 (E_RNA)
where:
Base-Base interactions energy: -699.288
where: short stacking energy: -285.065
Base-Backbone interact. energy: -1.485
local terms energy: -307.163261
where:
bonds (distance) C4'-P energy: -62.994
bonds (distance) P-C4' energy: -66.915
flat angles C4'-P-C4' energy: -65.430
flat angles P-C4'-P energy: -35.896
tors. eta vs tors. theta energy: -75.927
Dist. restrs. and SS energy: 6.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -955.766042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.766042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.451155 (E_RNA)
where:
Base-Base interactions energy: -672.467
where: short stacking energy: -259.651
Base-Backbone interact. energy: -2.270
local terms energy: -288.239350
where:
bonds (distance) C4'-P energy: -67.711
bonds (distance) P-C4' energy: -65.833
flat angles C4'-P-C4' energy: -50.708
flat angles P-C4'-P energy: -34.608
tors. eta vs tors. theta energy: -69.379
Dist. restrs. and SS energy: 6.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -955.288440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.288440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.665510 (E_RNA)
where:
Base-Base interactions energy: -653.384
where: short stacking energy: -267.459
Base-Backbone interact. energy: -0.138
local terms energy: -308.692717
where:
bonds (distance) C4'-P energy: -60.887
bonds (distance) P-C4' energy: -59.787
flat angles C4'-P-C4' energy: -67.666
flat angles P-C4'-P energy: -45.238
tors. eta vs tors. theta energy: -75.115
Dist. restrs. and SS energy: 6.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -935.255550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.255550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.161020 (E_RNA)
where:
Base-Base interactions energy: -640.930
where: short stacking energy: -244.228
Base-Backbone interact. energy: -0.091
local terms energy: -303.140802
where:
bonds (distance) C4'-P energy: -55.574
bonds (distance) P-C4' energy: -62.652
flat angles C4'-P-C4' energy: -80.598
flat angles P-C4'-P energy: -43.075
tors. eta vs tors. theta energy: -61.243
Dist. restrs. and SS energy: 8.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -872.669307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.669307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.487414 (E_RNA)
where:
Base-Base interactions energy: -618.173
where: short stacking energy: -242.302
Base-Backbone interact. energy: 0.988
local terms energy: -263.303157
where:
bonds (distance) C4'-P energy: -50.139
bonds (distance) P-C4' energy: -58.427
flat angles C4'-P-C4' energy: -47.332
flat angles P-C4'-P energy: -43.910
tors. eta vs tors. theta energy: -63.495
Dist. restrs. and SS energy: 7.818 (S_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: 45
Temperature: 1.285714
Total energy: -854.861433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.861433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.377274 (E_RNA)
where:
Base-Base interactions energy: -610.778
where: short stacking energy: -235.040
Base-Backbone interact. energy: 1.921
local terms energy: -253.519943
where:
bonds (distance) C4'-P energy: -49.569
bonds (distance) P-C4' energy: -59.761
flat angles C4'-P-C4' energy: -55.266
flat angles P-C4'-P energy: -29.669
tors. eta vs tors. theta energy: -59.255
Dist. restrs. and SS energy: 7.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -704.772577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.772577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.462724 (E_RNA)
where:
Base-Base interactions energy: -490.766
where: short stacking energy: -190.262
Base-Backbone interact. energy: -0.663
local terms energy: -231.033823
where:
bonds (distance) C4'-P energy: -54.960
bonds (distance) P-C4' energy: -58.680
flat angles C4'-P-C4' energy: -49.606
flat angles P-C4'-P energy: -19.827
tors. eta vs tors. theta energy: -47.961
Dist. restrs. and SS energy: 17.690 (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: 46
Temperature: 0.900000
Total energy: -1068.169771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.169771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.363993 (E_RNA)
where:
Base-Base interactions energy: -731.688
where: short stacking energy: -331.525
Base-Backbone interact. energy: -2.795
local terms energy: -350.880830
where:
bonds (distance) C4'-P energy: -73.753
bonds (distance) P-C4' energy: -68.968
flat angles C4'-P-C4' energy: -74.560
flat angles P-C4'-P energy: -44.799
tors. eta vs tors. theta energy: -88.801
Dist. restrs. and SS energy: 17.194 (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: 7
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -1027.520729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.520729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.816019 (E_RNA)
where:
Base-Base interactions energy: -700.538
where: short stacking energy: -289.757
Base-Backbone interact. energy: -1.611
local terms energy: -329.667120
where:
bonds (distance) C4'-P energy: -65.488
bonds (distance) P-C4' energy: -67.034
flat angles C4'-P-C4' energy: -67.274
flat angles P-C4'-P energy: -47.839
tors. eta vs tors. theta energy: -82.032
Dist. restrs. and SS energy: 4.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -973.840900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.840900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.938065 (E_RNA)
where:
Base-Base interactions energy: -666.854
where: short stacking energy: -278.055
Base-Backbone interact. energy: -1.870
local terms energy: -311.214385
where:
bonds (distance) C4'-P energy: -64.384
bonds (distance) P-C4' energy: -60.850
flat angles C4'-P-C4' energy: -74.835
flat angles P-C4'-P energy: -38.304
tors. eta vs tors. theta energy: -72.842
Dist. restrs. and SS energy: 6.097 (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: 3
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -931.120300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.120300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.916429 (E_RNA)
where:
Base-Base interactions energy: -660.019
where: short stacking energy: -284.677
Base-Backbone interact. energy: -0.272
local terms energy: -282.625728
where:
bonds (distance) C4'-P energy: -54.812
bonds (distance) P-C4' energy: -60.786
flat angles C4'-P-C4' energy: -61.396
flat angles P-C4'-P energy: -38.070
tors. eta vs tors. theta energy: -67.562
Dist. restrs. and SS energy: 11.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -940.722716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.722716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.252428 (E_RNA)
where:
Base-Base interactions energy: -680.730
where: short stacking energy: -275.420
Base-Backbone interact. energy: -0.257
local terms energy: -269.265794
where:
bonds (distance) C4'-P energy: -53.040
bonds (distance) P-C4' energy: -59.431
flat angles C4'-P-C4' energy: -52.764
flat angles P-C4'-P energy: -41.056
tors. eta vs tors. theta energy: -62.975
Dist. restrs. and SS energy: 9.530 (S_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: 46
Temperature: 1.221429
Total energy: -853.620101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.620101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.118642 (E_RNA)
where:
Base-Base interactions energy: -603.686
where: short stacking energy: -228.362
Base-Backbone interact. energy: -0.185
local terms energy: -257.563918
where:
bonds (distance) C4'-P energy: -53.806
bonds (distance) P-C4' energy: -59.226
flat angles C4'-P-C4' energy: -73.109
flat angles P-C4'-P energy: -24.586
tors. eta vs tors. theta energy: -46.837
Dist. restrs. and SS energy: 7.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -779.854894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.854894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.641408 (E_RNA)
where:
Base-Base interactions energy: -557.487
where: short stacking energy: -212.771
Base-Backbone interact. energy: 1.681
local terms energy: -248.835861
where:
bonds (distance) C4'-P energy: -58.550
bonds (distance) P-C4' energy: -56.898
flat angles C4'-P-C4' energy: -62.374
flat angles P-C4'-P energy: -30.972
tors. eta vs tors. theta energy: -40.042
Dist. restrs. and SS energy: 24.787 (S_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: 46
Temperature: 1.350000
Total energy: -705.992248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.992248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.088382 (E_RNA)
where:
Base-Base interactions energy: -484.215
where: short stacking energy: -181.217
Base-Backbone interact. energy: -2.076
local terms energy: -234.797356
where:
bonds (distance) C4'-P energy: -58.667
bonds (distance) P-C4' energy: -45.494
flat angles C4'-P-C4' energy: -61.672
flat angles P-C4'-P energy: -30.990
tors. eta vs tors. theta energy: -37.974
Dist. restrs. and SS energy: 15.096 (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: 8
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1047.398522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.398522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.672865 (E_RNA)
where:
Base-Base interactions energy: -733.847
where: short stacking energy: -315.104
Base-Backbone interact. energy: -1.220
local terms energy: -327.606119
where:
bonds (distance) C4'-P energy: -67.105
bonds (distance) P-C4' energy: -70.191
flat angles C4'-P-C4' energy: -60.970
flat angles P-C4'-P energy: -39.121
tors. eta vs tors. theta energy: -90.219
Dist. restrs. and SS energy: 15.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -1090.986474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.986474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.700998 (E_RNA)
where:
Base-Base interactions energy: -765.014
where: short stacking energy: -316.673
Base-Backbone interact. energy: -1.007
local terms energy: -327.679991
where:
bonds (distance) C4'-P energy: -66.127
bonds (distance) P-C4' energy: -48.223
flat angles C4'-P-C4' energy: -72.408
flat angles P-C4'-P energy: -54.059
tors. eta vs tors. theta energy: -86.862
Dist. restrs. and SS energy: 2.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -968.006234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.006234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.885864 (E_RNA)
where:
Base-Base interactions energy: -678.713
where: short stacking energy: -275.428
Base-Backbone interact. energy: -2.612
local terms energy: -294.561613
where:
bonds (distance) C4'-P energy: -60.802
bonds (distance) P-C4' energy: -62.008
flat angles C4'-P-C4' energy: -67.447
flat angles P-C4'-P energy: -31.944
tors. eta vs tors. theta energy: -72.360
Dist. restrs. and SS energy: 7.880 (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: 3
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -914.680305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.680305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.433878 (E_RNA)
where:
Base-Base interactions energy: -660.441
where: short stacking energy: -254.159
Base-Backbone interact. energy: 1.584
local terms energy: -266.616241
where:
bonds (distance) C4'-P energy: -42.718
bonds (distance) P-C4' energy: -57.036
flat angles C4'-P-C4' energy: -64.847
flat angles P-C4'-P energy: -38.077
tors. eta vs tors. theta energy: -63.938
Dist. restrs. and SS energy: 10.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -942.657730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.657730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.579251 (E_RNA)
where:
Base-Base interactions energy: -663.939
where: short stacking energy: -251.987
Base-Backbone interact. energy: 1.117
local terms energy: -283.757613
where:
bonds (distance) C4'-P energy: -60.954
bonds (distance) P-C4' energy: -62.355
flat angles C4'-P-C4' energy: -61.339
flat angles P-C4'-P energy: -35.421
tors. eta vs tors. theta energy: -63.689
Dist. restrs. and SS energy: 3.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -879.405129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.405129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.852683 (E_RNA)
where:
Base-Base interactions energy: -607.706
where: short stacking energy: -230.976
Base-Backbone interact. energy: -0.742
local terms energy: -276.405108
where:
bonds (distance) C4'-P energy: -57.543
bonds (distance) P-C4' energy: -61.440
flat angles C4'-P-C4' energy: -56.857
flat angles P-C4'-P energy: -45.304
tors. eta vs tors. theta energy: -55.261
Dist. restrs. and SS energy: 5.448 (S_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: 47
Temperature: 1.285714
Total energy: -763.267518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.267518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.089642 (E_RNA)
where:
Base-Base interactions energy: -546.608
where: short stacking energy: -199.416
Base-Backbone interact. energy: -1.327
local terms energy: -232.154015
where:
bonds (distance) C4'-P energy: -50.169
bonds (distance) P-C4' energy: -67.769
flat angles C4'-P-C4' energy: -48.707
flat angles P-C4'-P energy: -26.790
tors. eta vs tors. theta energy: -38.719
Dist. restrs. and SS energy: 16.822 (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: 4
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -694.731599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.731599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.504312 (E_RNA)
where:
Base-Base interactions energy: -508.799
where: short stacking energy: -205.184
Base-Backbone interact. energy: 1.072
local terms energy: -209.777327
where:
bonds (distance) C4'-P energy: -47.610
bonds (distance) P-C4' energy: -46.009
flat angles C4'-P-C4' energy: -49.251
flat angles P-C4'-P energy: -29.389
tors. eta vs tors. theta energy: -37.519
Dist. restrs. and SS energy: 22.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -1107.519386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.519386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.377370 (E_RNA)
where:
Base-Base interactions energy: -766.693
where: short stacking energy: -326.825
Base-Backbone interact. energy: -1.195
local terms energy: -343.489437
where:
bonds (distance) C4'-P energy: -65.275
bonds (distance) P-C4' energy: -60.823
flat angles C4'-P-C4' energy: -82.653
flat angles P-C4'-P energy: -45.359
tors. eta vs tors. theta energy: -89.379
Dist. restrs. and SS energy: 3.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -1026.382861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.382861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.859239 (E_RNA)
where:
Base-Base interactions energy: -722.727
where: short stacking energy: -313.886
Base-Backbone interact. energy: -3.287
local terms energy: -313.844919
where:
bonds (distance) C4'-P energy: -58.808
bonds (distance) P-C4' energy: -59.857
flat angles C4'-P-C4' energy: -62.367
flat angles P-C4'-P energy: -41.863
tors. eta vs tors. theta energy: -90.950
Dist. restrs. and SS energy: 13.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -988.635571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.635571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.264322 (E_RNA)
where:
Base-Base interactions energy: -706.373
where: short stacking energy: -285.793
Base-Backbone interact. energy: 0.333
local terms energy: -288.624717
where:
bonds (distance) C4'-P energy: -58.046
bonds (distance) P-C4' energy: -59.932
flat angles C4'-P-C4' energy: -63.081
flat angles P-C4'-P energy: -34.939
tors. eta vs tors. theta energy: -72.627
Dist. restrs. and SS energy: 5.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -906.237660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.237660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.607231 (E_RNA)
where:
Base-Base interactions energy: -652.678
where: short stacking energy: -253.409
Base-Backbone interact. energy: -2.333
local terms energy: -263.985958
where:
bonds (distance) C4'-P energy: -64.730
bonds (distance) P-C4' energy: -58.993
flat angles C4'-P-C4' energy: -48.345
flat angles P-C4'-P energy: -28.753
tors. eta vs tors. theta energy: -63.164
Dist. restrs. and SS energy: 12.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -937.507586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.507586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.935516 (E_RNA)
where:
Base-Base interactions energy: -652.388
where: short stacking energy: -262.322
Base-Backbone interact. energy: 0.507
local terms energy: -293.054464
where:
bonds (distance) C4'-P energy: -64.596
bonds (distance) P-C4' energy: -57.090
flat angles C4'-P-C4' energy: -60.155
flat angles P-C4'-P energy: -41.380
tors. eta vs tors. theta energy: -69.835
Dist. restrs. and SS energy: 7.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -892.069472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.069472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.437713 (E_RNA)
where:
Base-Base interactions energy: -637.433
where: short stacking energy: -255.341
Base-Backbone interact. energy: 4.869
local terms energy: -267.873437
where:
bonds (distance) C4'-P energy: -48.027
bonds (distance) P-C4' energy: -60.363
flat angles C4'-P-C4' energy: -56.839
flat angles P-C4'-P energy: -42.835
tors. eta vs tors. theta energy: -59.809
Dist. restrs. and SS energy: 8.368 (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: 4
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -717.588833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.588833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.668777 (E_RNA)
where:
Base-Base interactions energy: -497.352
where: short stacking energy: -198.414
Base-Backbone interact. energy: -1.463
local terms energy: -237.612855
where:
bonds (distance) C4'-P energy: -50.818
bonds (distance) P-C4' energy: -50.884
flat angles C4'-P-C4' energy: -57.519
flat angles P-C4'-P energy: -32.922
tors. eta vs tors. theta energy: -45.469
Dist. restrs. and SS energy: 17.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -728.560307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.560307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.501744 (E_RNA)
where:
Base-Base interactions energy: -521.359
where: short stacking energy: -188.120
Base-Backbone interact. energy: -1.539
local terms energy: -214.603209
where:
bonds (distance) C4'-P energy: -54.743
bonds (distance) P-C4' energy: -50.662
flat angles C4'-P-C4' energy: -48.564
flat angles P-C4'-P energy: -28.365
tors. eta vs tors. theta energy: -32.269
Dist. restrs. and SS energy: 8.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1092.499639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.499639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.224089 (E_RNA)
where:
Base-Base interactions energy: -771.733
where: short stacking energy: -317.959
Base-Backbone interact. energy: -1.314
local terms energy: -322.176435
where:
bonds (distance) C4'-P energy: -57.472
bonds (distance) P-C4' energy: -67.433
flat angles C4'-P-C4' energy: -69.757
flat angles P-C4'-P energy: -44.403
tors. eta vs tors. theta energy: -83.111
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -1024.097108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.097108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.359120 (E_RNA)
where:
Base-Base interactions energy: -723.189
where: short stacking energy: -309.573
Base-Backbone interact. energy: -2.178
local terms energy: -316.992367
where:
bonds (distance) C4'-P energy: -71.216
bonds (distance) P-C4' energy: -66.084
flat angles C4'-P-C4' energy: -61.423
flat angles P-C4'-P energy: -33.249
tors. eta vs tors. theta energy: -85.021
Dist. restrs. and SS energy: 18.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -987.832146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.832146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.010161 (E_RNA)
where:
Base-Base interactions energy: -703.529
where: short stacking energy: -294.500
Base-Backbone interact. energy: -0.154
local terms energy: -293.327693
where:
bonds (distance) C4'-P energy: -60.225
bonds (distance) P-C4' energy: -59.805
flat angles C4'-P-C4' energy: -61.201
flat angles P-C4'-P energy: -43.070
tors. eta vs tors. theta energy: -69.027
Dist. restrs. and SS energy: 9.178 (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: 5
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -950.514224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.514224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.853991 (E_RNA)
where:
Base-Base interactions energy: -678.256
where: short stacking energy: -272.481
Base-Backbone interact. energy: 0.621
local terms energy: -277.219732
where:
bonds (distance) C4'-P energy: -61.734
bonds (distance) P-C4' energy: -67.854
flat angles C4'-P-C4' energy: -55.365
flat angles P-C4'-P energy: -40.120
tors. eta vs tors. theta energy: -52.146
Dist. restrs. and SS energy: 4.340 (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: 3
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -870.130843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.130843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.136418 (E_RNA)
where:
Base-Base interactions energy: -629.638
where: short stacking energy: -234.954
Base-Backbone interact. energy: -0.815
local terms energy: -248.683143
where:
bonds (distance) C4'-P energy: -44.576
bonds (distance) P-C4' energy: -57.209
flat angles C4'-P-C4' energy: -58.408
flat angles P-C4'-P energy: -30.310
tors. eta vs tors. theta energy: -58.180
Dist. restrs. and SS energy: 9.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -925.930487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.930487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.997786 (E_RNA)
where:
Base-Base interactions energy: -663.970
where: short stacking energy: -271.010
Base-Backbone interact. energy: -0.439
local terms energy: -268.588587
where:
bonds (distance) C4'-P energy: -52.653
bonds (distance) P-C4' energy: -55.161
flat angles C4'-P-C4' energy: -56.404
flat angles P-C4'-P energy: -30.256
tors. eta vs tors. theta energy: -74.114
Dist. restrs. and SS energy: 7.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -765.444704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.444704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.231146 (E_RNA)
where:
Base-Base interactions energy: -553.967
where: short stacking energy: -209.589
Base-Backbone interact. energy: -0.507
local terms energy: -223.757251
where:
bonds (distance) C4'-P energy: -47.105
bonds (distance) P-C4' energy: -57.675
flat angles C4'-P-C4' energy: -42.181
flat angles P-C4'-P energy: -35.705
tors. eta vs tors. theta energy: -41.090
Dist. restrs. and SS energy: 12.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -769.071826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.498372 (E_RNA)
where:
Base-Base interactions energy: -544.438
where: short stacking energy: -220.489
Base-Backbone interact. energy: 1.096
local terms energy: -238.155993
where:
bonds (distance) C4'-P energy: -54.807
bonds (distance) P-C4' energy: -55.734
flat angles C4'-P-C4' energy: -57.544
flat angles P-C4'-P energy: -18.855
tors. eta vs tors. theta energy: -51.216
Dist. restrs. and SS energy: 12.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1112.173601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.173601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.213866 (E_RNA)
where:
Base-Base interactions energy: -755.092
where: short stacking energy: -318.275
Base-Backbone interact. energy: -2.398
local terms energy: -358.723649
where:
bonds (distance) C4'-P energy: -72.117
bonds (distance) P-C4' energy: -74.864
flat angles C4'-P-C4' energy: -80.266
flat angles P-C4'-P energy: -46.219
tors. eta vs tors. theta energy: -85.257
Dist. restrs. and SS energy: 4.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -1025.167744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.167744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.589516 (E_RNA)
where:
Base-Base interactions energy: -728.520
where: short stacking energy: -304.478
Base-Backbone interact. energy: -1.136
local terms energy: -311.934291
where:
bonds (distance) C4'-P energy: -63.342
bonds (distance) P-C4' energy: -59.615
flat angles C4'-P-C4' energy: -67.455
flat angles P-C4'-P energy: -36.285
tors. eta vs tors. theta energy: -85.237
Dist. restrs. and SS energy: 16.422 (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: 1
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -1018.498275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.498275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.141101 (E_RNA)
where:
Base-Base interactions energy: -704.350
where: short stacking energy: -294.794
Base-Backbone interact. energy: -2.943
local terms energy: -317.848505
where:
bonds (distance) C4'-P energy: -64.627
bonds (distance) P-C4' energy: -63.386
flat angles C4'-P-C4' energy: -65.836
flat angles P-C4'-P energy: -45.462
tors. eta vs tors. theta energy: -78.537
Dist. restrs. and SS energy: 6.643 (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: 50
Temperature: 1.092857
Total energy: -970.337720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.337720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.620833 (E_RNA)
where:
Base-Base interactions energy: -690.370
where: short stacking energy: -269.897
Base-Backbone interact. energy: 0.240
local terms energy: -284.380604
where:
bonds (distance) C4'-P energy: -61.216
bonds (distance) P-C4' energy: -60.132
flat angles C4'-P-C4' energy: -61.395
flat angles P-C4'-P energy: -33.548
tors. eta vs tors. theta energy: -68.089
Dist. restrs. and SS energy: 3.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -942.720520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.720520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.006619 (E_RNA)
where:
Base-Base interactions energy: -662.537
where: short stacking energy: -275.836
Base-Backbone interact. energy: -0.582
local terms energy: -287.888139
where:
bonds (distance) C4'-P energy: -59.036
bonds (distance) P-C4' energy: -53.724
flat angles C4'-P-C4' energy: -61.309
flat angles P-C4'-P energy: -37.375
tors. eta vs tors. theta energy: -76.443
Dist. restrs. and SS energy: 8.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -835.657847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.657847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.134094 (E_RNA)
where:
Base-Base interactions energy: -592.749
where: short stacking energy: -239.387
Base-Backbone interact. energy: -1.333
local terms energy: -250.051708
where:
bonds (distance) C4'-P energy: -52.511
bonds (distance) P-C4' energy: -58.076
flat angles C4'-P-C4' energy: -54.480
flat angles P-C4'-P energy: -26.739
tors. eta vs tors. theta energy: -58.245
Dist. restrs. and SS energy: 8.476 (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: 6
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -811.952507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.952507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.274575 (E_RNA)
where:
Base-Base interactions energy: -591.101
where: short stacking energy: -236.414
Base-Backbone interact. energy: -0.813
local terms energy: -225.360929
where:
bonds (distance) C4'-P energy: -45.488
bonds (distance) P-C4' energy: -58.493
flat angles C4'-P-C4' energy: -39.179
flat angles P-C4'-P energy: -31.873
tors. eta vs tors. theta energy: -50.328
Dist. restrs. and SS energy: 5.322 (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: 50
Temperature: 1.350000
Total energy: -713.957767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.957767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.531233 (E_RNA)
where:
Base-Base interactions energy: -518.233
where: short stacking energy: -197.965
Base-Backbone interact. energy: -0.416
local terms energy: -208.881889
where:
bonds (distance) C4'-P energy: -45.113
bonds (distance) P-C4' energy: -48.503
flat angles C4'-P-C4' energy: -37.739
flat angles P-C4'-P energy: -30.506
tors. eta vs tors. theta energy: -47.021
Dist. restrs. and SS energy: 13.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1097.095103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.095103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.250140 (E_RNA)
where:
Base-Base interactions energy: -774.993
where: short stacking energy: -324.588
Base-Backbone interact. energy: 2.154
local terms energy: -327.410478
where:
bonds (distance) C4'-P energy: -50.022
bonds (distance) P-C4' energy: -70.848
flat angles C4'-P-C4' energy: -75.905
flat angles P-C4'-P energy: -46.498
tors. eta vs tors. theta energy: -84.137
Dist. restrs. and SS energy: 3.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -1008.185179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.185179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.396610 (E_RNA)
where:
Base-Base interactions energy: -711.262
where: short stacking energy: -315.715
Base-Backbone interact. energy: -0.386
local terms energy: -311.748638
where:
bonds (distance) C4'-P energy: -63.504
bonds (distance) P-C4' energy: -66.508
flat angles C4'-P-C4' energy: -64.209
flat angles P-C4'-P energy: -38.001
tors. eta vs tors. theta energy: -79.527
Dist. restrs. and SS energy: 15.211 (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: 1
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -1017.311277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.311277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.716004 (E_RNA)
where:
Base-Base interactions energy: -707.217
where: short stacking energy: -299.437
Base-Backbone interact. energy: -2.700
local terms energy: -312.798849
where:
bonds (distance) C4'-P energy: -61.484
bonds (distance) P-C4' energy: -73.787
flat angles C4'-P-C4' energy: -57.116
flat angles P-C4'-P energy: -44.561
tors. eta vs tors. theta energy: -75.851
Dist. restrs. and SS energy: 5.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 51
Temperature: 1.092857
Total energy: -971.408339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.408339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.578424 (E_RNA)
where:
Base-Base interactions energy: -692.921
where: short stacking energy: -282.628
Base-Backbone interact. energy: 1.288
local terms energy: -283.944612
where:
bonds (distance) C4'-P energy: -55.404
bonds (distance) P-C4' energy: -56.386
flat angles C4'-P-C4' energy: -55.513
flat angles P-C4'-P energy: -40.905
tors. eta vs tors. theta energy: -75.736
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -927.959003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.959003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.305117 (E_RNA)
where:
Base-Base interactions energy: -654.908
where: short stacking energy: -264.283
Base-Backbone interact. energy: -2.347
local terms energy: -281.050216
where:
bonds (distance) C4'-P energy: -60.847
bonds (distance) P-C4' energy: -59.460
flat angles C4'-P-C4' energy: -58.820
flat angles P-C4'-P energy: -41.082
tors. eta vs tors. theta energy: -60.841
Dist. restrs. and SS energy: 10.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -831.601034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.601034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.772545 (E_RNA)
where:
Base-Base interactions energy: -577.757
where: short stacking energy: -219.186
Base-Backbone interact. energy: -1.599
local terms energy: -261.416597
where:
bonds (distance) C4'-P energy: -53.026
bonds (distance) P-C4' energy: -66.324
flat angles C4'-P-C4' energy: -58.431
flat angles P-C4'-P energy: -26.896
tors. eta vs tors. theta energy: -56.739
Dist. restrs. and SS energy: 9.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -803.609623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.609623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.083872 (E_RNA)
where:
Base-Base interactions energy: -573.686
where: short stacking energy: -225.360
Base-Backbone interact. energy: -0.317
local terms energy: -238.080241
where:
bonds (distance) C4'-P energy: -48.969
bonds (distance) P-C4' energy: -55.256
flat angles C4'-P-C4' energy: -45.028
flat angles P-C4'-P energy: -41.389
tors. eta vs tors. theta energy: -47.439
Dist. restrs. and SS energy: 8.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -712.825662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.825662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.168251 (E_RNA)
where:
Base-Base interactions energy: -509.775
where: short stacking energy: -199.092
Base-Backbone interact. energy: -0.432
local terms energy: -221.960999
where:
bonds (distance) C4'-P energy: -63.664
bonds (distance) P-C4' energy: -46.343
flat angles C4'-P-C4' energy: -47.065
flat angles P-C4'-P energy: -31.678
tors. eta vs tors. theta energy: -33.211
Dist. restrs. and SS energy: 19.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1112.320780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.320780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.167618 (E_RNA)
where:
Base-Base interactions energy: -777.497
where: short stacking energy: -322.413
Base-Backbone interact. energy: -1.286
local terms energy: -336.384629
where:
bonds (distance) C4'-P energy: -71.459
bonds (distance) P-C4' energy: -71.423
flat angles C4'-P-C4' energy: -67.175
flat angles P-C4'-P energy: -40.940
tors. eta vs tors. theta energy: -85.387
Dist. restrs. and SS energy: 2.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -1010.531496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.531496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.345492 (E_RNA)
where:
Base-Base interactions energy: -697.863
where: short stacking energy: -306.881
Base-Backbone interact. energy: 1.505
local terms energy: -332.987543
where:
bonds (distance) C4'-P energy: -67.856
bonds (distance) P-C4' energy: -67.028
flat angles C4'-P-C4' energy: -73.232
flat angles P-C4'-P energy: -43.496
tors. eta vs tors. theta energy: -81.375
Dist. restrs. and SS energy: 18.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -971.907698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.907698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.809520 (E_RNA)
where:
Base-Base interactions energy: -668.386
where: short stacking energy: -261.671
Base-Backbone interact. energy: -0.949
local terms energy: -308.474691
where:
bonds (distance) C4'-P energy: -56.504
bonds (distance) P-C4' energy: -70.786
flat angles C4'-P-C4' energy: -65.131
flat angles P-C4'-P energy: -49.995
tors. eta vs tors. theta energy: -66.058
Dist. restrs. and SS energy: 5.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -962.225663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.225663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.840823 (E_RNA)
where:
Base-Base interactions energy: -666.284
where: short stacking energy: -272.617
Base-Backbone interact. energy: -0.345
local terms energy: -301.211628
where:
bonds (distance) C4'-P energy: -59.858
bonds (distance) P-C4' energy: -61.873
flat angles C4'-P-C4' energy: -63.605
flat angles P-C4'-P energy: -45.467
tors. eta vs tors. theta energy: -70.409
Dist. restrs. and SS energy: 5.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -959.345065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.345065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.383253 (E_RNA)
where:
Base-Base interactions energy: -680.170
where: short stacking energy: -286.525
Base-Backbone interact. energy: -1.116
local terms energy: -286.097661
where:
bonds (distance) C4'-P energy: -57.196
bonds (distance) P-C4' energy: -63.513
flat angles C4'-P-C4' energy: -54.660
flat angles P-C4'-P energy: -45.429
tors. eta vs tors. theta energy: -65.300
Dist. restrs. and SS energy: 8.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -849.418802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.418802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.747941 (E_RNA)
where:
Base-Base interactions energy: -576.896
where: short stacking energy: -229.562
Base-Backbone interact. energy: 0.718
local terms energy: -280.349709
where:
bonds (distance) C4'-P energy: -67.675
bonds (distance) P-C4' energy: -56.537
flat angles C4'-P-C4' energy: -54.410
flat angles P-C4'-P energy: -39.877
tors. eta vs tors. theta energy: -61.850
Dist. restrs. and SS energy: 6.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -806.189464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.189464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.194555 (E_RNA)
where:
Base-Base interactions energy: -565.047
where: short stacking energy: -242.267
Base-Backbone interact. energy: -0.875
local terms energy: -252.272101
where:
bonds (distance) C4'-P energy: -60.594
bonds (distance) P-C4' energy: -53.017
flat angles C4'-P-C4' energy: -51.817
flat angles P-C4'-P energy: -31.727
tors. eta vs tors. theta energy: -55.117
Dist. restrs. and SS energy: 12.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -732.510346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.510346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.671925 (E_RNA)
where:
Base-Base interactions energy: -513.402
where: short stacking energy: -209.905
Base-Backbone interact. energy: -0.369
local terms energy: -246.901047
where:
bonds (distance) C4'-P energy: -51.008
bonds (distance) P-C4' energy: -62.131
flat angles C4'-P-C4' energy: -62.097
flat angles P-C4'-P energy: -28.659
tors. eta vs tors. theta energy: -43.006
Dist. restrs. and SS energy: 28.162 (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: 7
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1110.404023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.404023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.048214 (E_RNA)
where:
Base-Base interactions energy: -776.979
where: short stacking energy: -308.481
Base-Backbone interact. energy: -0.777
local terms energy: -334.292957
where:
bonds (distance) C4'-P energy: -58.023
bonds (distance) P-C4' energy: -67.036
flat angles C4'-P-C4' energy: -71.052
flat angles P-C4'-P energy: -50.691
tors. eta vs tors. theta energy: -87.491
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -1037.935040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.935040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.306498 (E_RNA)
where:
Base-Base interactions energy: -722.087
where: short stacking energy: -321.545
Base-Backbone interact. energy: -0.093
local terms energy: -335.126095
where:
bonds (distance) C4'-P energy: -64.435
bonds (distance) P-C4' energy: -64.259
flat angles C4'-P-C4' energy: -68.923
flat angles P-C4'-P energy: -48.068
tors. eta vs tors. theta energy: -89.441
Dist. restrs. and SS energy: 19.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -985.174579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.174579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.189879 (E_RNA)
where:
Base-Base interactions energy: -687.384
where: short stacking energy: -287.195
Base-Backbone interact. energy: 0.283
local terms energy: -304.088687
where:
bonds (distance) C4'-P energy: -71.309
bonds (distance) P-C4' energy: -65.495
flat angles C4'-P-C4' energy: -56.592
flat angles P-C4'-P energy: -47.272
tors. eta vs tors. theta energy: -63.420
Dist. restrs. and SS energy: 6.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -975.817241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.817241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.140952 (E_RNA)
where:
Base-Base interactions energy: -669.252
where: short stacking energy: -263.250
Base-Backbone interact. energy: -1.246
local terms energy: -309.643219
where:
bonds (distance) C4'-P energy: -65.445
bonds (distance) P-C4' energy: -61.820
flat angles C4'-P-C4' energy: -69.662
flat angles P-C4'-P energy: -52.657
tors. eta vs tors. theta energy: -60.059
Dist. restrs. and SS energy: 4.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -939.015353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.015353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.560089 (E_RNA)
where:
Base-Base interactions energy: -664.253
where: short stacking energy: -271.588
Base-Backbone interact. energy: 1.767
local terms energy: -290.074570
where:
bonds (distance) C4'-P energy: -61.065
bonds (distance) P-C4' energy: -54.375
flat angles C4'-P-C4' energy: -64.451
flat angles P-C4'-P energy: -48.554
tors. eta vs tors. theta energy: -61.629
Dist. restrs. and SS energy: 13.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -820.227363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.227363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.732243 (E_RNA)
where:
Base-Base interactions energy: -580.614
where: short stacking energy: -230.124
Base-Backbone interact. energy: -0.958
local terms energy: -251.159981
where:
bonds (distance) C4'-P energy: -62.920
bonds (distance) P-C4' energy: -53.340
flat angles C4'-P-C4' energy: -51.088
flat angles P-C4'-P energy: -36.875
tors. eta vs tors. theta energy: -46.936
Dist. restrs. and SS energy: 12.505 (S_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: 1.285714
Total energy: -797.211533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.211533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.731367 (E_RNA)
where:
Base-Base interactions energy: -561.674
where: short stacking energy: -232.215
Base-Backbone interact. energy: 1.011
local terms energy: -250.402912
where:
bonds (distance) C4'-P energy: -51.393
bonds (distance) P-C4' energy: -53.937
flat angles C4'-P-C4' energy: -64.376
flat angles P-C4'-P energy: -25.630
tors. eta vs tors. theta energy: -55.067
Dist. restrs. and SS energy: 13.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -694.012048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.012048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.923033 (E_RNA)
where:
Base-Base interactions energy: -501.506
where: short stacking energy: -196.036
Base-Backbone interact. energy: -2.242
local terms energy: -207.174700
where:
bonds (distance) C4'-P energy: -39.343
bonds (distance) P-C4' energy: -52.476
flat angles C4'-P-C4' energy: -44.147
flat angles P-C4'-P energy: -31.882
tors. eta vs tors. theta energy: -39.326
Dist. restrs. and SS energy: 16.911 (S_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: 54
Temperature: 0.900000
Total energy: -1121.285465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.285465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.098777 (E_RNA)
where:
Base-Base interactions energy: -790.296
where: short stacking energy: -318.642
Base-Backbone interact. energy: -0.206
local terms energy: -332.596622
where:
bonds (distance) C4'-P energy: -51.893
bonds (distance) P-C4' energy: -66.898
flat angles C4'-P-C4' energy: -79.233
flat angles P-C4'-P energy: -45.864
tors. eta vs tors. theta energy: -88.708
Dist. restrs. and SS energy: 1.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -1030.895532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.895532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.588914 (E_RNA)
where:
Base-Base interactions energy: -711.767
where: short stacking energy: -308.850
Base-Backbone interact. energy: -1.163
local terms energy: -333.658862
where:
bonds (distance) C4'-P energy: -64.094
bonds (distance) P-C4' energy: -58.213
flat angles C4'-P-C4' energy: -72.849
flat angles P-C4'-P energy: -46.869
tors. eta vs tors. theta energy: -91.633
Dist. restrs. and SS energy: 15.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -989.747376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.747376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.852909 (E_RNA)
where:
Base-Base interactions energy: -701.881
where: short stacking energy: -275.506
Base-Backbone interact. energy: -1.473
local terms energy: -290.498437
where:
bonds (distance) C4'-P energy: -56.159
bonds (distance) P-C4' energy: -67.329
flat angles C4'-P-C4' energy: -65.057
flat angles P-C4'-P energy: -40.857
tors. eta vs tors. theta energy: -61.095
Dist. restrs. and SS energy: 4.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -950.115881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.115881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.111285 (E_RNA)
where:
Base-Base interactions energy: -678.759
where: short stacking energy: -274.085
Base-Backbone interact. energy: 2.724
local terms energy: -280.077002
where:
bonds (distance) C4'-P energy: -48.327
bonds (distance) P-C4' energy: -58.633
flat angles C4'-P-C4' energy: -71.349
flat angles P-C4'-P energy: -36.525
tors. eta vs tors. theta energy: -65.243
Dist. restrs. and SS energy: 5.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -910.712180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.712180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.868369 (E_RNA)
where:
Base-Base interactions energy: -646.890
where: short stacking energy: -243.949
Base-Backbone interact. energy: -1.852
local terms energy: -269.126674
where:
bonds (distance) C4'-P energy: -58.080
bonds (distance) P-C4' energy: -46.188
flat angles C4'-P-C4' energy: -71.044
flat angles P-C4'-P energy: -46.022
tors. eta vs tors. theta energy: -47.793
Dist. restrs. and SS energy: 7.156 (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: 6
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -828.055861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.055861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.533003 (E_RNA)
where:
Base-Base interactions energy: -584.191
where: short stacking energy: -234.835
Base-Backbone interact. energy: 1.558
local terms energy: -252.900031
where:
bonds (distance) C4'-P energy: -54.554
bonds (distance) P-C4' energy: -58.195
flat angles C4'-P-C4' energy: -54.415
flat angles P-C4'-P energy: -32.701
tors. eta vs tors. theta energy: -53.036
Dist. restrs. and SS energy: 7.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -761.619684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.619684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.593378 (E_RNA)
where:
Base-Base interactions energy: -539.465
where: short stacking energy: -219.771
Base-Backbone interact. energy: -1.681
local terms energy: -234.447639
where:
bonds (distance) C4'-P energy: -46.599
bonds (distance) P-C4' energy: -46.696
flat angles C4'-P-C4' energy: -61.722
flat angles P-C4'-P energy: -27.657
tors. eta vs tors. theta energy: -51.773
Dist. restrs. and SS energy: 13.974 (S_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: 54
Temperature: 1.350000
Total energy: -680.682770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.682770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.873839 (E_RNA)
where:
Base-Base interactions energy: -481.407
where: short stacking energy: -201.682
Base-Backbone interact. energy: -1.149
local terms energy: -217.788314
where:
bonds (distance) C4'-P energy: -49.812
bonds (distance) P-C4' energy: -39.530
flat angles C4'-P-C4' energy: -51.270
flat angles P-C4'-P energy: -24.271
tors. eta vs tors. theta energy: -52.906
Dist. restrs. and SS energy: 18.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1134.129347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.129347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.603534 (E_RNA)
where:
Base-Base interactions energy: -802.220
where: short stacking energy: -305.244
Base-Backbone interact. energy: -1.276
local terms energy: -333.107142
where:
bonds (distance) C4'-P energy: -60.606
bonds (distance) P-C4' energy: -69.712
flat angles C4'-P-C4' energy: -77.197
flat angles P-C4'-P energy: -47.972
tors. eta vs tors. theta energy: -77.620
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -1021.458837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.458837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.460150 (E_RNA)
where:
Base-Base interactions energy: -710.156
where: short stacking energy: -291.987
Base-Backbone interact. energy: 0.192
local terms energy: -317.507095
where:
bonds (distance) C4'-P energy: -67.589
bonds (distance) P-C4' energy: -65.517
flat angles C4'-P-C4' energy: -68.066
flat angles P-C4'-P energy: -41.221
tors. eta vs tors. theta energy: -75.114
Dist. restrs. and SS energy: 6.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -981.472301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.472301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.364788 (E_RNA)
where:
Base-Base interactions energy: -669.292
where: short stacking energy: -292.889
Base-Backbone interact. energy: -2.273
local terms energy: -326.800028
where:
bonds (distance) C4'-P energy: -58.600
bonds (distance) P-C4' energy: -70.966
flat angles C4'-P-C4' energy: -63.246
flat angles P-C4'-P energy: -44.609
tors. eta vs tors. theta energy: -89.379
Dist. restrs. and SS energy: 16.892 (S_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: 55
Temperature: 1.092857
Total energy: -942.606573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.606573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.656289 (E_RNA)
where:
Base-Base interactions energy: -657.358
where: short stacking energy: -276.224
Base-Backbone interact. energy: 0.562
local terms energy: -293.859867
where:
bonds (distance) C4'-P energy: -63.088
bonds (distance) P-C4' energy: -62.016
flat angles C4'-P-C4' energy: -69.928
flat angles P-C4'-P energy: -34.975
tors. eta vs tors. theta energy: -63.853
Dist. restrs. and SS energy: 8.050 (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: 55
Temperature: 1.157143
Total energy: -937.287135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.287135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.154749 (E_RNA)
where:
Base-Base interactions energy: -656.087
where: short stacking energy: -267.076
Base-Backbone interact. energy: -0.485
local terms energy: -288.581992
where:
bonds (distance) C4'-P energy: -52.847
bonds (distance) P-C4' energy: -66.852
flat angles C4'-P-C4' energy: -63.076
flat angles P-C4'-P energy: -37.963
tors. eta vs tors. theta energy: -67.844
Dist. restrs. and SS energy: 7.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -814.800483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.800483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.932055 (E_RNA)
where:
Base-Base interactions energy: -589.211
where: short stacking energy: -234.966
Base-Backbone interact. energy: -0.396
local terms energy: -234.324702
where:
bonds (distance) C4'-P energy: -54.078
bonds (distance) P-C4' energy: -48.693
flat angles C4'-P-C4' energy: -47.060
flat angles P-C4'-P energy: -32.529
tors. eta vs tors. theta energy: -51.965
Dist. restrs. and SS energy: 9.132 (S_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: 55
Temperature: 1.285714
Total energy: -787.121165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.121165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.604936 (E_RNA)
where:
Base-Base interactions energy: -562.253
where: short stacking energy: -229.640
Base-Backbone interact. energy: -0.616
local terms energy: -235.736535
where:
bonds (distance) C4'-P energy: -45.004
bonds (distance) P-C4' energy: -52.590
flat angles C4'-P-C4' energy: -52.386
flat angles P-C4'-P energy: -31.694
tors. eta vs tors. theta energy: -54.063
Dist. restrs. and SS energy: 11.484 (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: 4
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -733.682385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.682385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.759993 (E_RNA)
where:
Base-Base interactions energy: -513.464
where: short stacking energy: -191.522
Base-Backbone interact. energy: -1.286
local terms energy: -233.009447
where:
bonds (distance) C4'-P energy: -46.226
bonds (distance) P-C4' energy: -51.956
flat angles C4'-P-C4' energy: -44.050
flat angles P-C4'-P energy: -39.077
tors. eta vs tors. theta energy: -51.700
Dist. restrs. and SS energy: 14.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1112.869018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.869018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.815523 (E_RNA)
where:
Base-Base interactions energy: -776.138
where: short stacking energy: -311.167
Base-Backbone interact. energy: -1.941
local terms energy: -337.736783
where:
bonds (distance) C4'-P energy: -67.223
bonds (distance) P-C4' energy: -76.113
flat angles C4'-P-C4' energy: -76.416
flat angles P-C4'-P energy: -34.693
tors. eta vs tors. theta energy: -83.292
Dist. restrs. and SS energy: 2.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -1030.349262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.349262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.098061 (E_RNA)
where:
Base-Base interactions energy: -706.646
where: short stacking energy: -296.963
Base-Backbone interact. energy: -1.679
local terms energy: -328.772309
where:
bonds (distance) C4'-P energy: -62.967
bonds (distance) P-C4' energy: -67.087
flat angles C4'-P-C4' energy: -73.427
flat angles P-C4'-P energy: -42.593
tors. eta vs tors. theta energy: -82.699
Dist. restrs. and SS energy: 6.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -984.702002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.702002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.852642 (E_RNA)
where:
Base-Base interactions energy: -696.100
where: short stacking energy: -300.280
Base-Backbone interact. energy: -1.214
local terms energy: -308.538549
where:
bonds (distance) C4'-P energy: -54.907
bonds (distance) P-C4' energy: -52.906
flat angles C4'-P-C4' energy: -69.226
flat angles P-C4'-P energy: -50.694
tors. eta vs tors. theta energy: -80.804
Dist. restrs. and SS energy: 21.151 (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: 2
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -970.762313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.762313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.287303 (E_RNA)
where:
Base-Base interactions energy: -704.870
where: short stacking energy: -287.395
Base-Backbone interact. energy: 5.184
local terms energy: -283.600738
where:
bonds (distance) C4'-P energy: -61.180
bonds (distance) P-C4' energy: -57.287
flat angles C4'-P-C4' energy: -56.461
flat angles P-C4'-P energy: -44.049
tors. eta vs tors. theta energy: -64.623
Dist. restrs. and SS energy: 12.525 (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: 5
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -939.356956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.356956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.102925 (E_RNA)
where:
Base-Base interactions energy: -660.809
where: short stacking energy: -290.149
Base-Backbone interact. energy: -0.159
local terms energy: -286.135757
where:
bonds (distance) C4'-P energy: -49.196
bonds (distance) P-C4' energy: -49.920
flat angles C4'-P-C4' energy: -66.006
flat angles P-C4'-P energy: -48.503
tors. eta vs tors. theta energy: -72.510
Dist. restrs. and SS energy: 7.746 (S_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: 56
Temperature: 1.221429
Total energy: -808.175665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.175665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.705089 (E_RNA)
where:
Base-Base interactions energy: -566.715
where: short stacking energy: -227.391
Base-Backbone interact. energy: -1.759
local terms energy: -252.230918
where:
bonds (distance) C4'-P energy: -62.097
bonds (distance) P-C4' energy: -59.979
flat angles C4'-P-C4' energy: -46.386
flat angles P-C4'-P energy: -32.386
tors. eta vs tors. theta energy: -51.383
Dist. restrs. and SS energy: 12.529 (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: 56
Temperature: 1.285714
Total energy: -784.288989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.288989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.355195 (E_RNA)
where:
Base-Base interactions energy: -562.177
where: short stacking energy: -231.296
Base-Backbone interact. energy: -0.452
local terms energy: -234.726538
where:
bonds (distance) C4'-P energy: -59.608
bonds (distance) P-C4' energy: -50.150
flat angles C4'-P-C4' energy: -45.346
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -58.275
Dist. restrs. and SS energy: 13.066 (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: 4
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -724.281750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.281750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.392761 (E_RNA)
where:
Base-Base interactions energy: -501.357
where: short stacking energy: -181.600
Base-Backbone interact. energy: -0.006
local terms energy: -235.030004
where:
bonds (distance) C4'-P energy: -48.453
bonds (distance) P-C4' energy: -60.618
flat angles C4'-P-C4' energy: -43.153
flat angles P-C4'-P energy: -33.544
tors. eta vs tors. theta energy: -49.262
Dist. restrs. and SS energy: 12.111 (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: 7
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1119.624367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.624367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.403188 (E_RNA)
where:
Base-Base interactions energy: -778.300
where: short stacking energy: -299.709
Base-Backbone interact. energy: -1.153
local terms energy: -342.949698
where:
bonds (distance) C4'-P energy: -72.778
bonds (distance) P-C4' energy: -76.658
flat angles C4'-P-C4' energy: -72.097
flat angles P-C4'-P energy: -40.082
tors. eta vs tors. theta energy: -81.335
Dist. restrs. and SS energy: 2.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -1052.248922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.248922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.731722 (E_RNA)
where:
Base-Base interactions energy: -746.002
where: short stacking energy: -324.679
Base-Backbone interact. energy: -0.704
local terms energy: -310.025907
where:
bonds (distance) C4'-P energy: -55.309
bonds (distance) P-C4' energy: -67.592
flat angles C4'-P-C4' energy: -62.035
flat angles P-C4'-P energy: -40.014
tors. eta vs tors. theta energy: -85.076
Dist. restrs. and SS energy: 4.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -947.413310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.413310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.556546 (E_RNA)
where:
Base-Base interactions energy: -662.686
where: short stacking energy: -275.497
Base-Backbone interact. energy: -0.019
local terms energy: -307.851720
where:
bonds (distance) C4'-P energy: -65.448
bonds (distance) P-C4' energy: -52.243
flat angles C4'-P-C4' energy: -69.047
flat angles P-C4'-P energy: -50.625
tors. eta vs tors. theta energy: -70.489
Dist. restrs. and SS energy: 23.143 (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: 5
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -979.546229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.546229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.438299 (E_RNA)
where:
Base-Base interactions energy: -687.129
where: short stacking energy: -271.100
Base-Backbone interact. energy: -1.423
local terms energy: -297.886438
where:
bonds (distance) C4'-P energy: -51.527
bonds (distance) P-C4' energy: -64.092
flat angles C4'-P-C4' energy: -68.012
flat angles P-C4'-P energy: -44.164
tors. eta vs tors. theta energy: -70.091
Dist. restrs. and SS energy: 6.892 (S_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: 57
Temperature: 1.157143
Total energy: -914.646150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.646150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.206300 (E_RNA)
where:
Base-Base interactions energy: -635.665
where: short stacking energy: -245.985
Base-Backbone interact. energy: -0.035
local terms energy: -287.506226
where:
bonds (distance) C4'-P energy: -54.210
bonds (distance) P-C4' energy: -57.320
flat angles C4'-P-C4' energy: -62.765
flat angles P-C4'-P energy: -47.990
tors. eta vs tors. theta energy: -65.221
Dist. restrs. and SS energy: 8.560 (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: 6
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -832.635497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.635497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.002255 (E_RNA)
where:
Base-Base interactions energy: -595.187
where: short stacking energy: -239.658
Base-Backbone interact. energy: 3.058
local terms energy: -256.872331
where:
bonds (distance) C4'-P energy: -55.179
bonds (distance) P-C4' energy: -51.015
flat angles C4'-P-C4' energy: -51.531
flat angles P-C4'-P energy: -37.287
tors. eta vs tors. theta energy: -61.860
Dist. restrs. and SS energy: 16.367 (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: 3
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -786.375689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.375689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.545892 (E_RNA)
where:
Base-Base interactions energy: -536.133
where: short stacking energy: -225.657
Base-Backbone interact. energy: -0.726
local terms energy: -278.014515
where:
bonds (distance) C4'-P energy: -50.577
bonds (distance) P-C4' energy: -54.168
flat angles C4'-P-C4' energy: -63.519
flat angles P-C4'-P energy: -51.652
tors. eta vs tors. theta energy: -58.099
Dist. restrs. and SS energy: 27.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -706.971820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.971820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.467910 (E_RNA)
where:
Base-Base interactions energy: -479.027
where: short stacking energy: -196.140
Base-Backbone interact. energy: -0.493
local terms energy: -246.948027
where:
bonds (distance) C4'-P energy: -63.172
bonds (distance) P-C4' energy: -57.124
flat angles C4'-P-C4' energy: -43.971
flat angles P-C4'-P energy: -35.588
tors. eta vs tors. theta energy: -47.093
Dist. restrs. and SS energy: 19.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1123.732756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.732756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.410957 (E_RNA)
where:
Base-Base interactions energy: -784.615
where: short stacking energy: -310.215
Base-Backbone interact. energy: -0.997
local terms energy: -340.798228
where:
bonds (distance) C4'-P energy: -66.563
bonds (distance) P-C4' energy: -66.023
flat angles C4'-P-C4' energy: -71.453
flat angles P-C4'-P energy: -52.682
tors. eta vs tors. theta energy: -84.077
Dist. restrs. and SS energy: 2.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -1037.205199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.205199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.207371 (E_RNA)
where:
Base-Base interactions energy: -736.726
where: short stacking energy: -309.209
Base-Backbone interact. energy: -0.405
local terms energy: -304.554612
where:
bonds (distance) C4'-P energy: -70.288
bonds (distance) P-C4' energy: -38.213
flat angles C4'-P-C4' energy: -64.386
flat angles P-C4'-P energy: -50.222
tors. eta vs tors. theta energy: -81.446
Dist. restrs. and SS energy: 4.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -1035.598083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.598083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.127936 (E_RNA)
where:
Base-Base interactions energy: -717.508
where: short stacking energy: -301.386
Base-Backbone interact. energy: 0.714
local terms energy: -325.333532
where:
bonds (distance) C4'-P energy: -61.929
bonds (distance) P-C4' energy: -63.456
flat angles C4'-P-C4' energy: -74.119
flat angles P-C4'-P energy: -44.282
tors. eta vs tors. theta energy: -81.547
Dist. restrs. and SS energy: 6.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -943.327343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.327343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.371623 (E_RNA)
where:
Base-Base interactions energy: -642.860
where: short stacking energy: -260.413
Base-Backbone interact. energy: -3.971
local terms energy: -318.540937
where:
bonds (distance) C4'-P energy: -71.887
bonds (distance) P-C4' energy: -71.481
flat angles C4'-P-C4' energy: -63.988
flat angles P-C4'-P energy: -37.520
tors. eta vs tors. theta energy: -73.665
Dist. restrs. and SS energy: 22.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -914.414854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.414854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.340688 (E_RNA)
where:
Base-Base interactions energy: -631.848
where: short stacking energy: -265.135
Base-Backbone interact. energy: 1.432
local terms energy: -292.925017
where:
bonds (distance) C4'-P energy: -57.773
bonds (distance) P-C4' energy: -56.801
flat angles C4'-P-C4' energy: -69.192
flat angles P-C4'-P energy: -40.058
tors. eta vs tors. theta energy: -69.101
Dist. restrs. and SS energy: 8.926 (S_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: 58
Temperature: 1.221429
Total energy: -845.731003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.731003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.081849 (E_RNA)
where:
Base-Base interactions energy: -599.590
where: short stacking energy: -251.246
Base-Backbone interact. energy: 3.420
local terms energy: -264.911306
where:
bonds (distance) C4'-P energy: -52.119
bonds (distance) P-C4' energy: -54.483
flat angles C4'-P-C4' energy: -58.219
flat angles P-C4'-P energy: -38.487
tors. eta vs tors. theta energy: -61.603
Dist. restrs. and SS energy: 15.351 (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: 3
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -795.572578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.572578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.489139 (E_RNA)
where:
Base-Base interactions energy: -569.737
where: short stacking energy: -236.877
Base-Backbone interact. energy: 1.313
local terms energy: -251.458959
where:
bonds (distance) C4'-P energy: -47.847
bonds (distance) P-C4' energy: -49.691
flat angles C4'-P-C4' energy: -58.513
flat angles P-C4'-P energy: -32.032
tors. eta vs tors. theta energy: -63.375
Dist. restrs. and SS energy: 21.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -729.716436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.716436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.307853 (E_RNA)
where:
Base-Base interactions energy: -526.786
where: short stacking energy: -205.724
Base-Backbone interact. energy: -0.582
local terms energy: -210.939421
where:
bonds (distance) C4'-P energy: -45.929
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -47.327
flat angles P-C4'-P energy: -32.963
tors. eta vs tors. theta energy: -56.323
Dist. restrs. and SS energy: 8.591 (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: 7
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1123.697020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.697020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.831369 (E_RNA)
where:
Base-Base interactions energy: -788.186
where: short stacking energy: -323.338
Base-Backbone interact. energy: -0.962
local terms energy: -336.682810
where:
bonds (distance) C4'-P energy: -65.573
bonds (distance) P-C4' energy: -60.023
flat angles C4'-P-C4' energy: -66.465
flat angles P-C4'-P energy: -53.402
tors. eta vs tors. theta energy: -91.220
Dist. restrs. and SS energy: 2.134 (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: 5
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -1049.385322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.385322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.562338 (E_RNA)
where:
Base-Base interactions energy: -734.539
where: short stacking energy: -293.613
Base-Backbone interact. energy: -0.421
local terms energy: -319.602408
where:
bonds (distance) C4'-P energy: -61.843
bonds (distance) P-C4' energy: -67.918
flat angles C4'-P-C4' energy: -65.247
flat angles P-C4'-P energy: -47.715
tors. eta vs tors. theta energy: -76.880
Dist. restrs. and SS energy: 5.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -1004.095818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.095818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.670409 (E_RNA)
where:
Base-Base interactions energy: -711.187
where: short stacking energy: -289.019
Base-Backbone interact. energy: -1.280
local terms energy: -299.204182
where:
bonds (distance) C4'-P energy: -58.644
bonds (distance) P-C4' energy: -66.242
flat angles C4'-P-C4' energy: -64.679
flat angles P-C4'-P energy: -41.105
tors. eta vs tors. theta energy: -68.535
Dist. restrs. and SS energy: 7.575 (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: 2
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -955.445264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.445264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.632419 (E_RNA)
where:
Base-Base interactions energy: -676.587
where: short stacking energy: -265.804
Base-Backbone interact. energy: -0.558
local terms energy: -290.487824
where:
bonds (distance) C4'-P energy: -56.386
bonds (distance) P-C4' energy: -53.981
flat angles C4'-P-C4' energy: -70.844
flat angles P-C4'-P energy: -46.153
tors. eta vs tors. theta energy: -63.124
Dist. restrs. and SS energy: 12.187 (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: 8
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -896.980577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.980577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.592664 (E_RNA)
where:
Base-Base interactions energy: -634.020
where: short stacking energy: -277.936
Base-Backbone interact. energy: 1.795
local terms energy: -290.367864
where:
bonds (distance) C4'-P energy: -53.532
bonds (distance) P-C4' energy: -60.308
flat angles C4'-P-C4' energy: -69.222
flat angles P-C4'-P energy: -31.236
tors. eta vs tors. theta energy: -76.071
Dist. restrs. and SS energy: 25.612 (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: 6
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -890.612715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.612715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.406288 (E_RNA)
where:
Base-Base interactions energy: -645.325
where: short stacking energy: -249.323
Base-Backbone interact. energy: 0.272
local terms energy: -255.353007
where:
bonds (distance) C4'-P energy: -50.211
bonds (distance) P-C4' energy: -51.815
flat angles C4'-P-C4' energy: -60.155
flat angles P-C4'-P energy: -37.774
tors. eta vs tors. theta energy: -55.398
Dist. restrs. and SS energy: 9.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -785.366818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.366818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.327233 (E_RNA)
where:
Base-Base interactions energy: -563.839
where: short stacking energy: -223.348
Base-Backbone interact. energy: 2.538
local terms energy: -237.025807
where:
bonds (distance) C4'-P energy: -62.907
bonds (distance) P-C4' energy: -29.849
flat angles C4'-P-C4' energy: -57.667
flat angles P-C4'-P energy: -28.709
tors. eta vs tors. theta energy: -57.894
Dist. restrs. and SS energy: 12.960 (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: 4
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -780.973701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.973701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.851525 (E_RNA)
where:
Base-Base interactions energy: -540.430
where: short stacking energy: -203.207
Base-Backbone interact. energy: -1.018
local terms energy: -247.403190
where:
bonds (distance) C4'-P energy: -48.601
bonds (distance) P-C4' energy: -50.247
flat angles C4'-P-C4' energy: -58.855
flat angles P-C4'-P energy: -35.894
tors. eta vs tors. theta energy: -53.807
Dist. restrs. and SS energy: 7.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1105.053231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.053231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.959536 (E_RNA)
where:
Base-Base interactions energy: -756.798
where: short stacking energy: -312.786
Base-Backbone interact. energy: -2.190
local terms energy: -349.971334
where:
bonds (distance) C4'-P energy: -66.422
bonds (distance) P-C4' energy: -63.527
flat angles C4'-P-C4' energy: -79.598
flat angles P-C4'-P energy: -54.021
tors. eta vs tors. theta energy: -86.403
Dist. restrs. and SS energy: 3.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -1027.199465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.199465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.576908 (E_RNA)
where:
Base-Base interactions energy: -705.694
where: short stacking energy: -287.611
Base-Backbone interact. energy: -0.191
local terms energy: -323.692404
where:
bonds (distance) C4'-P energy: -60.390
bonds (distance) P-C4' energy: -69.311
flat angles C4'-P-C4' energy: -73.917
flat angles P-C4'-P energy: -47.613
tors. eta vs tors. theta energy: -72.460
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 60
Temperature: 1.028571
Total energy: -1009.966890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.966890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.299222 (E_RNA)
where:
Base-Base interactions energy: -714.007
where: short stacking energy: -270.224
Base-Backbone interact. energy: -0.935
local terms energy: -302.357363
where:
bonds (distance) C4'-P energy: -63.295
bonds (distance) P-C4' energy: -55.321
flat angles C4'-P-C4' energy: -66.221
flat angles P-C4'-P energy: -46.623
tors. eta vs tors. theta energy: -70.897
Dist. restrs. and SS energy: 7.332 (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: 2
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -958.784218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.784218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.800037 (E_RNA)
where:
Base-Base interactions energy: -683.547
where: short stacking energy: -263.289
Base-Backbone interact. energy: -0.897
local terms energy: -285.355499
where:
bonds (distance) C4'-P energy: -60.451
bonds (distance) P-C4' energy: -65.271
flat angles C4'-P-C4' energy: -62.490
flat angles P-C4'-P energy: -32.913
tors. eta vs tors. theta energy: -64.231
Dist. restrs. and SS energy: 11.016 (S_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: 60
Temperature: 1.157143
Total energy: -921.945749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.945749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.997247 (E_RNA)
where:
Base-Base interactions energy: -653.821
where: short stacking energy: -258.974
Base-Backbone interact. energy: -1.287
local terms energy: -274.889266
where:
bonds (distance) C4'-P energy: -52.840
bonds (distance) P-C4' energy: -65.198
flat angles C4'-P-C4' energy: -53.883
flat angles P-C4'-P energy: -38.738
tors. eta vs tors. theta energy: -64.231
Dist. restrs. and SS energy: 8.051 (S_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: 60
Temperature: 1.221429
Total energy: -854.772029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.772029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.637481 (E_RNA)
where:
Base-Base interactions energy: -608.716
where: short stacking energy: -244.830
Base-Backbone interact. energy: -0.135
local terms energy: -259.785728
where:
bonds (distance) C4'-P energy: -46.045
bonds (distance) P-C4' energy: -70.855
flat angles C4'-P-C4' energy: -46.206
flat angles P-C4'-P energy: -28.610
tors. eta vs tors. theta energy: -68.070
Dist. restrs. and SS energy: 13.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -810.600848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.600848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.639730 (E_RNA)
where:
Base-Base interactions energy: -575.961
where: short stacking energy: -228.105
Base-Backbone interact. energy: -1.219
local terms energy: -239.781009
where:
bonds (distance) C4'-P energy: -61.997
bonds (distance) P-C4' energy: -39.081
flat angles C4'-P-C4' energy: -54.875
flat angles P-C4'-P energy: -32.397
tors. eta vs tors. theta energy: -51.431
Dist. restrs. and SS energy: 6.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -772.531512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.531512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.705033 (E_RNA)
where:
Base-Base interactions energy: -542.283
where: short stacking energy: -222.806
Base-Backbone interact. energy: 3.860
local terms energy: -253.282191
where:
bonds (distance) C4'-P energy: -55.949
bonds (distance) P-C4' energy: -59.335
flat angles C4'-P-C4' energy: -47.618
flat angles P-C4'-P energy: -42.197
tors. eta vs tors. theta energy: -48.184
Dist. restrs. and SS energy: 19.174 (S_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: 61
Temperature: 0.900000
Total energy: -1102.642111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.642111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.530762 (E_RNA)
where:
Base-Base interactions energy: -759.047
where: short stacking energy: -314.121
Base-Backbone interact. energy: -1.228
local terms energy: -346.256331
where:
bonds (distance) C4'-P energy: -65.467
bonds (distance) P-C4' energy: -69.498
flat angles C4'-P-C4' energy: -74.564
flat angles P-C4'-P energy: -50.566
tors. eta vs tors. theta energy: -86.161
Dist. restrs. and SS energy: 3.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -1016.172743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.172743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.891308 (E_RNA)
where:
Base-Base interactions energy: -708.104
where: short stacking energy: -285.875
Base-Backbone interact. energy: 3.228
local terms energy: -314.015529
where:
bonds (distance) C4'-P energy: -67.840
bonds (distance) P-C4' energy: -64.259
flat angles C4'-P-C4' energy: -61.323
flat angles P-C4'-P energy: -42.872
tors. eta vs tors. theta energy: -77.721
Dist. restrs. and SS energy: 2.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -1000.307250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.307250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.964062 (E_RNA)
where:
Base-Base interactions energy: -699.529
where: short stacking energy: -298.499
Base-Backbone interact. energy: -0.577
local terms energy: -304.858485
where:
bonds (distance) C4'-P energy: -54.230
bonds (distance) P-C4' energy: -66.066
flat angles C4'-P-C4' energy: -68.906
flat angles P-C4'-P energy: -44.875
tors. eta vs tors. theta energy: -70.782
Dist. restrs. and SS energy: 4.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -986.883050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.883050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.906902 (E_RNA)
where:
Base-Base interactions energy: -708.685
where: short stacking energy: -278.007
Base-Backbone interact. energy: -2.819
local terms energy: -286.402988
where:
bonds (distance) C4'-P energy: -60.635
bonds (distance) P-C4' energy: -59.022
flat angles C4'-P-C4' energy: -65.447
flat angles P-C4'-P energy: -36.346
tors. eta vs tors. theta energy: -64.953
Dist. restrs. and SS energy: 11.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -921.350668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.350668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.227345 (E_RNA)
where:
Base-Base interactions energy: -656.741
where: short stacking energy: -271.548
Base-Backbone interact. energy: -0.759
local terms energy: -270.727371
where:
bonds (distance) C4'-P energy: -40.051
bonds (distance) P-C4' energy: -67.499
flat angles C4'-P-C4' energy: -69.197
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -69.448
Dist. restrs. and SS energy: 6.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -839.625830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.625830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.166655 (E_RNA)
where:
Base-Base interactions energy: -610.006
where: short stacking energy: -226.246
Base-Backbone interact. energy: -0.511
local terms energy: -237.917925
where:
bonds (distance) C4'-P energy: -40.051
bonds (distance) P-C4' energy: -58.932
flat angles C4'-P-C4' energy: -47.117
flat angles P-C4'-P energy: -36.099
tors. eta vs tors. theta energy: -55.718
Dist. restrs. and SS energy: 8.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -832.836645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.836645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.694775 (E_RNA)
where:
Base-Base interactions energy: -593.165
where: short stacking energy: -241.570
Base-Backbone interact. energy: 3.909
local terms energy: -259.438544
where:
bonds (distance) C4'-P energy: -49.391
bonds (distance) P-C4' energy: -55.225
flat angles C4'-P-C4' energy: -53.640
flat angles P-C4'-P energy: -41.454
tors. eta vs tors. theta energy: -59.728
Dist. restrs. and SS energy: 15.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -750.121470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.121470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.431165 (E_RNA)
where:
Base-Base interactions energy: -547.507
where: short stacking energy: -228.803
Base-Backbone interact. energy: -0.474
local terms energy: -217.450063
where:
bonds (distance) C4'-P energy: -46.809
bonds (distance) P-C4' energy: -47.756
flat angles C4'-P-C4' energy: -46.459
flat angles P-C4'-P energy: -26.914
tors. eta vs tors. theta energy: -49.512
Dist. restrs. and SS energy: 15.310 (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: 7
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1132.361945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.361945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.446681 (E_RNA)
where:
Base-Base interactions energy: -788.948
where: short stacking energy: -334.045
Base-Backbone interact. energy: -1.363
local terms energy: -346.136002
where:
bonds (distance) C4'-P energy: -60.842
bonds (distance) P-C4' energy: -66.783
flat angles C4'-P-C4' energy: -78.967
flat angles P-C4'-P energy: -47.370
tors. eta vs tors. theta energy: -92.174
Dist. restrs. and SS energy: 4.085 (S_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: 62
Temperature: 0.964286
Total energy: -1030.690001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.690001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.900835 (E_RNA)
where:
Base-Base interactions energy: -716.144
where: short stacking energy: -293.231
Base-Backbone interact. energy: -0.951
local terms energy: -319.823978
where:
bonds (distance) C4'-P energy: -65.704
bonds (distance) P-C4' energy: -69.622
flat angles C4'-P-C4' energy: -61.655
flat angles P-C4'-P energy: -49.672
tors. eta vs tors. theta energy: -73.171
Dist. restrs. and SS energy: 6.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -1021.797249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.797249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.211330 (E_RNA)
where:
Base-Base interactions energy: -720.404
where: short stacking energy: -284.963
Base-Backbone interact. energy: -1.521
local terms energy: -307.286131
where:
bonds (distance) C4'-P energy: -61.504
bonds (distance) P-C4' energy: -75.327
flat angles C4'-P-C4' energy: -65.416
flat angles P-C4'-P energy: -35.242
tors. eta vs tors. theta energy: -69.796
Dist. restrs. and SS energy: 7.414 (S_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: 62
Temperature: 1.092857
Total energy: -1013.241704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.241704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.369126 (E_RNA)
where:
Base-Base interactions energy: -705.952
where: short stacking energy: -292.553
Base-Backbone interact. energy: -1.979
local terms energy: -311.437511
where:
bonds (distance) C4'-P energy: -61.894
bonds (distance) P-C4' energy: -64.815
flat angles C4'-P-C4' energy: -62.246
flat angles P-C4'-P energy: -43.408
tors. eta vs tors. theta energy: -79.074
Dist. restrs. and SS energy: 6.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -933.406492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.406492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.361396 (E_RNA)
where:
Base-Base interactions energy: -663.048
where: short stacking energy: -285.863
Base-Backbone interact. energy: -1.481
local terms energy: -279.831991
where:
bonds (distance) C4'-P energy: -53.279
bonds (distance) P-C4' energy: -58.760
flat angles C4'-P-C4' energy: -66.611
flat angles P-C4'-P energy: -30.782
tors. eta vs tors. theta energy: -70.400
Dist. restrs. and SS energy: 10.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -873.379922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.379922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.197908 (E_RNA)
where:
Base-Base interactions energy: -604.479
where: short stacking energy: -225.939
Base-Backbone interact. energy: -0.443
local terms energy: -276.276250
where:
bonds (distance) C4'-P energy: -62.786
bonds (distance) P-C4' energy: -60.074
flat angles C4'-P-C4' energy: -53.835
flat angles P-C4'-P energy: -40.119
tors. eta vs tors. theta energy: -59.462
Dist. restrs. and SS energy: 7.818 (S_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: 62
Temperature: 1.285714
Total energy: -820.456344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.456344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.142519 (E_RNA)
where:
Base-Base interactions energy: -571.205
where: short stacking energy: -217.749
Base-Backbone interact. energy: 0.473
local terms energy: -265.411184
where:
bonds (distance) C4'-P energy: -57.926
bonds (distance) P-C4' energy: -57.166
flat angles C4'-P-C4' energy: -48.376
flat angles P-C4'-P energy: -38.132
tors. eta vs tors. theta energy: -63.811
Dist. restrs. and SS energy: 15.686 (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: 3
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -768.901807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.901807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.528422 (E_RNA)
where:
Base-Base interactions energy: -556.860
where: short stacking energy: -223.755
Base-Backbone interact. energy: -1.609
local terms energy: -225.059116
where:
bonds (distance) C4'-P energy: -47.271
bonds (distance) P-C4' energy: -54.216
flat angles C4'-P-C4' energy: -51.152
flat angles P-C4'-P energy: -22.142
tors. eta vs tors. theta energy: -50.277
Dist. restrs. and SS energy: 14.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1149.448702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.448702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.148504 (E_RNA)
where:
Base-Base interactions energy: -793.496
where: short stacking energy: -332.408
Base-Backbone interact. energy: -1.193
local terms energy: -358.459214
where:
bonds (distance) C4'-P energy: -69.613
bonds (distance) P-C4' energy: -71.139
flat angles C4'-P-C4' energy: -78.151
flat angles P-C4'-P energy: -45.298
tors. eta vs tors. theta energy: -94.258
Dist. restrs. and SS energy: 3.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -1064.205977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.205977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.898884 (E_RNA)
where:
Base-Base interactions energy: -758.095
where: short stacking energy: -316.768
Base-Backbone interact. energy: 0.686
local terms energy: -311.018369
where:
bonds (distance) C4'-P energy: -60.757
bonds (distance) P-C4' energy: -67.360
flat angles C4'-P-C4' energy: -62.244
flat angles P-C4'-P energy: -49.782
tors. eta vs tors. theta energy: -70.874
Dist. restrs. and SS energy: 3.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -1019.096531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.096531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.916036 (E_RNA)
where:
Base-Base interactions energy: -711.386
where: short stacking energy: -287.012
Base-Backbone interact. energy: -0.938
local terms energy: -318.591925
where:
bonds (distance) C4'-P energy: -76.919
bonds (distance) P-C4' energy: -58.440
flat angles C4'-P-C4' energy: -70.800
flat angles P-C4'-P energy: -39.813
tors. eta vs tors. theta energy: -72.620
Dist. restrs. and SS energy: 11.820 (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: 5
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -1017.465599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.465599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.044650 (E_RNA)
where:
Base-Base interactions energy: -698.610
where: short stacking energy: -288.989
Base-Backbone interact. energy: -0.741
local terms energy: -320.693311
where:
bonds (distance) C4'-P energy: -63.084
bonds (distance) P-C4' energy: -65.276
flat angles C4'-P-C4' energy: -64.977
flat angles P-C4'-P energy: -50.809
tors. eta vs tors. theta energy: -76.548
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: 5, replica: 6
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -935.204208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.204208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.322235 (E_RNA)
where:
Base-Base interactions energy: -650.075
where: short stacking energy: -266.114
Base-Backbone interact. energy: -1.638
local terms energy: -289.609003
where:
bonds (distance) C4'-P energy: -58.382
bonds (distance) P-C4' energy: -65.636
flat angles C4'-P-C4' energy: -58.435
flat angles P-C4'-P energy: -41.291
tors. eta vs tors. theta energy: -65.864
Dist. restrs. and SS energy: 6.118 (S_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: 63
Temperature: 1.221429
Total energy: -917.397517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.397517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.938958 (E_RNA)
where:
Base-Base interactions energy: -647.478
where: short stacking energy: -251.901
Base-Backbone interact. energy: 0.973
local terms energy: -278.530809
where:
bonds (distance) C4'-P energy: -49.881
bonds (distance) P-C4' energy: -50.426
flat angles C4'-P-C4' energy: -64.360
flat angles P-C4'-P energy: -42.663
tors. eta vs tors. theta energy: -71.200
Dist. restrs. and SS energy: 7.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -848.891542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.891542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.958003 (E_RNA)
where:
Base-Base interactions energy: -604.308
where: short stacking energy: -250.601
Base-Backbone interact. energy: 12.033
local terms energy: -269.683128
where:
bonds (distance) C4'-P energy: -56.966
bonds (distance) P-C4' energy: -61.430
flat angles C4'-P-C4' energy: -51.878
flat angles P-C4'-P energy: -41.203
tors. eta vs tors. theta energy: -58.206
Dist. restrs. and SS energy: 13.066 (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: 3
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -768.234997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.234997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.468271 (E_RNA)
where:
Base-Base interactions energy: -556.871
where: short stacking energy: -203.775
Base-Backbone interact. energy: 1.736
local terms energy: -227.333631
where:
bonds (distance) C4'-P energy: -44.823
bonds (distance) P-C4' energy: -41.394
flat angles C4'-P-C4' energy: -56.093
flat angles P-C4'-P energy: -30.149
tors. eta vs tors. theta energy: -54.874
Dist. restrs. and SS energy: 14.233 (S_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: 64
Temperature: 0.900000
Total energy: -1138.981664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.981664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.130718 (E_RNA)
where:
Base-Base interactions energy: -793.765
where: short stacking energy: -346.687
Base-Backbone interact. energy: 1.726
local terms energy: -351.091373
where:
bonds (distance) C4'-P energy: -73.328
bonds (distance) P-C4' energy: -64.888
flat angles C4'-P-C4' energy: -68.106
flat angles P-C4'-P energy: -52.113
tors. eta vs tors. theta energy: -92.656
Dist. restrs. and SS energy: 4.149 (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: 1
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -1039.230836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.230836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.631315 (E_RNA)
where:
Base-Base interactions energy: -721.148
where: short stacking energy: -293.916
Base-Backbone interact. energy: -1.431
local terms energy: -327.052321
where:
bonds (distance) C4'-P energy: -59.748
bonds (distance) P-C4' energy: -64.752
flat angles C4'-P-C4' energy: -72.823
flat angles P-C4'-P energy: -50.833
tors. eta vs tors. theta energy: -78.897
Dist. restrs. and SS energy: 10.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -1055.455910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.455910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.542120 (E_RNA)
where:
Base-Base interactions energy: -738.438
where: short stacking energy: -289.833
Base-Backbone interact. energy: 0.880
local terms energy: -320.983312
where:
bonds (distance) C4'-P energy: -66.532
bonds (distance) P-C4' energy: -64.562
flat angles C4'-P-C4' energy: -65.617
flat angles P-C4'-P energy: -45.473
tors. eta vs tors. theta energy: -78.800
Dist. restrs. and SS energy: 3.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -976.136810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.136810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.452558 (E_RNA)
where:
Base-Base interactions energy: -683.279
where: short stacking energy: -261.272
Base-Backbone interact. energy: -3.259
local terms energy: -308.914014
where:
bonds (distance) C4'-P energy: -61.218
bonds (distance) P-C4' energy: -62.065
flat angles C4'-P-C4' energy: -67.914
flat angles P-C4'-P energy: -52.791
tors. eta vs tors. theta energy: -64.926
Dist. restrs. and SS energy: 19.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -930.150726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.150726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.269854 (E_RNA)
where:
Base-Base interactions energy: -647.930
where: short stacking energy: -240.879
Base-Backbone interact. energy: -0.908
local terms energy: -289.529492
where:
bonds (distance) C4'-P energy: -57.119
bonds (distance) P-C4' energy: -58.056
flat angles C4'-P-C4' energy: -63.859
flat angles P-C4'-P energy: -40.206
tors. eta vs tors. theta energy: -70.289
Dist. restrs. and SS energy: 8.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -899.243579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.243579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.231140 (E_RNA)
where:
Base-Base interactions energy: -653.500
where: short stacking energy: -254.831
Base-Backbone interact. energy: 1.142
local terms energy: -254.873633
where:
bonds (distance) C4'-P energy: -50.371
bonds (distance) P-C4' energy: -47.978
flat angles C4'-P-C4' energy: -61.494
flat angles P-C4'-P energy: -38.558
tors. eta vs tors. theta energy: -56.473
Dist. restrs. and SS energy: 7.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -827.363416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.363416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.017037 (E_RNA)
where:
Base-Base interactions energy: -576.297
where: short stacking energy: -224.802
Base-Backbone interact. energy: 2.917
local terms energy: -269.636136
where:
bonds (distance) C4'-P energy: -47.030
bonds (distance) P-C4' energy: -68.300
flat angles C4'-P-C4' energy: -52.467
flat angles P-C4'-P energy: -37.650
tors. eta vs tors. theta energy: -64.188
Dist. restrs. and SS energy: 15.654 (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: 64
Temperature: 1.350000
Total energy: -831.188187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.188187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.518396 (E_RNA)
where:
Base-Base interactions energy: -575.023
where: short stacking energy: -221.833
Base-Backbone interact. energy: -1.592
local terms energy: -267.903621
where:
bonds (distance) C4'-P energy: -62.776
bonds (distance) P-C4' energy: -54.405
flat angles C4'-P-C4' energy: -57.108
flat angles P-C4'-P energy: -24.931
tors. eta vs tors. theta energy: -68.684
Dist. restrs. and SS energy: 13.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1107.784770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.784770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.285928 (E_RNA)
where:
Base-Base interactions energy: -774.185
where: short stacking energy: -311.421
Base-Backbone interact. energy: -1.762
local terms energy: -335.338620
where:
bonds (distance) C4'-P energy: -57.212
bonds (distance) P-C4' energy: -63.877
flat angles C4'-P-C4' energy: -77.913
flat angles P-C4'-P energy: -43.946
tors. eta vs tors. theta energy: -92.391
Dist. restrs. and SS energy: 3.501 (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: 1
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -1062.476174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.476174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.137388 (E_RNA)
where:
Base-Base interactions energy: -756.913
where: short stacking energy: -309.282
Base-Backbone interact. energy: 0.492
local terms energy: -307.716722
where:
bonds (distance) C4'-P energy: -41.404
bonds (distance) P-C4' energy: -67.475
flat angles C4'-P-C4' energy: -71.773
flat angles P-C4'-P energy: -44.509
tors. eta vs tors. theta energy: -82.555
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -1037.787825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.787825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.130259 (E_RNA)
where:
Base-Base interactions energy: -742.555
where: short stacking energy: -305.915
Base-Backbone interact. energy: -2.258
local terms energy: -296.317447
where:
bonds (distance) C4'-P energy: -52.817
bonds (distance) P-C4' energy: -52.837
flat angles C4'-P-C4' energy: -72.791
flat angles P-C4'-P energy: -43.272
tors. eta vs tors. theta energy: -74.600
Dist. restrs. and SS energy: 3.342 (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: 2
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -1000.649216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.649216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.044840 (E_RNA)
where:
Base-Base interactions energy: -705.196
where: short stacking energy: -286.131
Base-Backbone interact. energy: -2.440
local terms energy: -301.408323
where:
bonds (distance) C4'-P energy: -59.137
bonds (distance) P-C4' energy: -59.402
flat angles C4'-P-C4' energy: -65.257
flat angles P-C4'-P energy: -48.147
tors. eta vs tors. theta energy: -69.465
Dist. restrs. and SS energy: 8.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -956.210742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.210742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.328622 (E_RNA)
where:
Base-Base interactions energy: -669.079
where: short stacking energy: -250.359
Base-Backbone interact. energy: -1.891
local terms energy: -291.359351
where:
bonds (distance) C4'-P energy: -55.099
bonds (distance) P-C4' energy: -56.060
flat angles C4'-P-C4' energy: -71.121
flat angles P-C4'-P energy: -39.614
tors. eta vs tors. theta energy: -69.465
Dist. restrs. and SS energy: 6.118 (S_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: 65
Temperature: 1.221429
Total energy: -850.212685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.212685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.054845 (E_RNA)
where:
Base-Base interactions energy: -604.485
where: short stacking energy: -231.774
Base-Backbone interact. energy: -2.332
local terms energy: -253.237472
where:
bonds (distance) C4'-P energy: -65.468
bonds (distance) P-C4' energy: -55.273
flat angles C4'-P-C4' energy: -62.203
flat angles P-C4'-P energy: -24.164
tors. eta vs tors. theta energy: -46.129
Dist. restrs. and SS energy: 9.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -874.956512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.956512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.418754 (E_RNA)
where:
Base-Base interactions energy: -637.868
where: short stacking energy: -252.878
Base-Backbone interact. energy: -0.143
local terms energy: -244.407943
where:
bonds (distance) C4'-P energy: -34.656
bonds (distance) P-C4' energy: -53.212
flat angles C4'-P-C4' energy: -61.940
flat angles P-C4'-P energy: -42.919
tors. eta vs tors. theta energy: -51.682
Dist. restrs. and SS energy: 7.462 (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: 8
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -828.469450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.469450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.731623 (E_RNA)
where:
Base-Base interactions energy: -593.421
where: short stacking energy: -236.955
Base-Backbone interact. energy: -1.251
local terms energy: -246.059485
where:
bonds (distance) C4'-P energy: -39.183
bonds (distance) P-C4' energy: -38.563
flat angles C4'-P-C4' energy: -64.385
flat angles P-C4'-P energy: -39.824
tors. eta vs tors. theta energy: -64.105
Dist. restrs. and SS energy: 12.262 (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: 7
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1129.338174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.338174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.679163 (E_RNA)
where:
Base-Base interactions energy: -779.110
where: short stacking energy: -316.461
Base-Backbone interact. energy: -0.584
local terms energy: -352.985239
where:
bonds (distance) C4'-P energy: -70.325
bonds (distance) P-C4' energy: -71.335
flat angles C4'-P-C4' energy: -80.119
flat angles P-C4'-P energy: -42.597
tors. eta vs tors. theta energy: -88.609
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: 2, replica: 1
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -1102.565302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.565302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.682348 (E_RNA)
where:
Base-Base interactions energy: -761.031
where: short stacking energy: -323.446
Base-Backbone interact. energy: 0.973
local terms energy: -344.624881
where:
bonds (distance) C4'-P energy: -66.592
bonds (distance) P-C4' energy: -71.397
flat angles C4'-P-C4' energy: -67.927
flat angles P-C4'-P energy: -54.348
tors. eta vs tors. theta energy: -84.361
Dist. restrs. and SS energy: 2.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -1021.980468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.980468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.902050 (E_RNA)
where:
Base-Base interactions energy: -724.041
where: short stacking energy: -281.762
Base-Backbone interact. energy: -1.129
local terms energy: -304.731782
where:
bonds (distance) C4'-P energy: -62.592
bonds (distance) P-C4' energy: -59.283
flat angles C4'-P-C4' energy: -72.227
flat angles P-C4'-P energy: -38.027
tors. eta vs tors. theta energy: -72.603
Dist. restrs. and SS energy: 7.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -1018.850994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.850994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.767711 (E_RNA)
where:
Base-Base interactions energy: -715.892
where: short stacking energy: -285.543
Base-Backbone interact. energy: -0.865
local terms energy: -306.011512
where:
bonds (distance) C4'-P energy: -57.493
bonds (distance) P-C4' energy: -68.223
flat angles C4'-P-C4' energy: -60.831
flat angles P-C4'-P energy: -44.184
tors. eta vs tors. theta energy: -75.281
Dist. restrs. and SS energy: 3.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -920.352732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.352732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.042707 (E_RNA)
where:
Base-Base interactions energy: -651.014
where: short stacking energy: -255.254
Base-Backbone interact. energy: -0.906
local terms energy: -274.122455
where:
bonds (distance) C4'-P energy: -61.391
bonds (distance) P-C4' energy: -57.463
flat angles C4'-P-C4' energy: -52.293
flat angles P-C4'-P energy: -32.134
tors. eta vs tors. theta energy: -70.842
Dist. restrs. and SS energy: 5.690 (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: 3
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -820.986863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.986863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.528808 (E_RNA)
where:
Base-Base interactions energy: -583.551
where: short stacking energy: -222.259
Base-Backbone interact. energy: -1.536
local terms energy: -250.010831
where:
bonds (distance) C4'-P energy: -52.292
bonds (distance) P-C4' energy: -57.696
flat angles C4'-P-C4' energy: -48.865
flat angles P-C4'-P energy: -38.138
tors. eta vs tors. theta energy: -53.019
Dist. restrs. and SS energy: 13.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -877.182629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.182629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.048356 (E_RNA)
where:
Base-Base interactions energy: -614.806
where: short stacking energy: -237.221
Base-Backbone interact. energy: -2.309
local terms energy: -270.933307
where:
bonds (distance) C4'-P energy: -55.866
bonds (distance) P-C4' energy: -53.837
flat angles C4'-P-C4' energy: -62.184
flat angles P-C4'-P energy: -38.390
tors. eta vs tors. theta energy: -60.656
Dist. restrs. and SS energy: 10.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -814.618611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.618611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.372076 (E_RNA)
where:
Base-Base interactions energy: -615.320
where: short stacking energy: -254.006
Base-Backbone interact. energy: 8.724
local terms energy: -224.776873
where:
bonds (distance) C4'-P energy: -47.654
bonds (distance) P-C4' energy: -54.421
flat angles C4'-P-C4' energy: -55.958
flat angles P-C4'-P energy: -13.062
tors. eta vs tors. theta energy: -53.683
Dist. restrs. and SS energy: 16.753 (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: 7
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1139.060134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.060134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.410034 (E_RNA)
where:
Base-Base interactions energy: -793.266
where: short stacking energy: -317.088
Base-Backbone interact. energy: 0.384
local terms energy: -349.528390
where:
bonds (distance) C4'-P energy: -71.653
bonds (distance) P-C4' energy: -75.127
flat angles C4'-P-C4' energy: -68.379
flat angles P-C4'-P energy: -45.858
tors. eta vs tors. theta energy: -88.512
Dist. restrs. and SS energy: 3.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -1103.654306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.654306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.637098 (E_RNA)
where:
Base-Base interactions energy: -778.696
where: short stacking energy: -317.000
Base-Backbone interact. energy: 1.599
local terms energy: -329.539984
where:
bonds (distance) C4'-P energy: -61.004
bonds (distance) P-C4' energy: -73.178
flat angles C4'-P-C4' energy: -64.251
flat angles P-C4'-P energy: -42.515
tors. eta vs tors. theta energy: -88.592
Dist. restrs. and SS energy: 2.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -1020.804567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.804567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.324268 (E_RNA)
where:
Base-Base interactions energy: -725.098
where: short stacking energy: -276.778
Base-Backbone interact. energy: -1.367
local terms energy: -301.859291
where:
bonds (distance) C4'-P energy: -62.810
bonds (distance) P-C4' energy: -59.988
flat angles C4'-P-C4' energy: -63.689
flat angles P-C4'-P energy: -40.031
tors. eta vs tors. theta energy: -75.340
Dist. restrs. and SS energy: 7.520 (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: 5
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -1032.724957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.724957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.779246 (E_RNA)
where:
Base-Base interactions energy: -721.781
where: short stacking energy: -298.546
Base-Backbone interact. energy: 0.136
local terms energy: -316.134367
where:
bonds (distance) C4'-P energy: -60.927
bonds (distance) P-C4' energy: -67.454
flat angles C4'-P-C4' energy: -69.536
flat angles P-C4'-P energy: -41.530
tors. eta vs tors. theta energy: -76.687
Dist. restrs. and SS energy: 5.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -944.563994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.563994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.789984 (E_RNA)
where:
Base-Base interactions energy: -664.297
where: short stacking energy: -273.567
Base-Backbone interact. energy: -0.926
local terms energy: -288.566261
where:
bonds (distance) C4'-P energy: -59.487
bonds (distance) P-C4' energy: -59.571
flat angles C4'-P-C4' energy: -66.725
flat angles P-C4'-P energy: -36.094
tors. eta vs tors. theta energy: -66.689
Dist. restrs. and SS energy: 9.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -900.517254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.517254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.840765 (E_RNA)
where:
Base-Base interactions energy: -650.828
where: short stacking energy: -253.007
Base-Backbone interact. energy: -0.144
local terms energy: -258.868702
where:
bonds (distance) C4'-P energy: -46.029
bonds (distance) P-C4' energy: -45.694
flat angles C4'-P-C4' energy: -56.754
flat angles P-C4'-P energy: -38.796
tors. eta vs tors. theta energy: -71.595
Dist. restrs. and SS energy: 9.324 (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: 3
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -873.314411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.314411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.074041 (E_RNA)
where:
Base-Base interactions energy: -647.622
where: short stacking energy: -252.615
Base-Backbone interact. energy: -2.613
local terms energy: -232.141598
where:
bonds (distance) C4'-P energy: -41.445
bonds (distance) P-C4' energy: -53.275
flat angles C4'-P-C4' energy: -42.270
flat angles P-C4'-P energy: -37.999
tors. eta vs tors. theta energy: -57.153
Dist. restrs. and SS energy: 8.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -793.875377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.875377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.549517 (E_RNA)
where:
Base-Base interactions energy: -579.415
where: short stacking energy: -231.183
Base-Backbone interact. energy: -2.021
local terms energy: -235.113448
where:
bonds (distance) C4'-P energy: -40.469
bonds (distance) P-C4' energy: -50.439
flat angles C4'-P-C4' energy: -66.586
flat angles P-C4'-P energy: -19.368
tors. eta vs tors. theta energy: -58.252
Dist. restrs. and SS energy: 22.674 (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: 1
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1119.144396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.144396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.238641 (E_RNA)
where:
Base-Base interactions energy: -784.714
where: short stacking energy: -333.638
Base-Backbone interact. energy: -0.908
local terms energy: -336.615989
where:
bonds (distance) C4'-P energy: -61.491
bonds (distance) P-C4' energy: -64.321
flat angles C4'-P-C4' energy: -73.987
flat angles P-C4'-P energy: -48.724
tors. eta vs tors. theta energy: -88.093
Dist. restrs. and SS energy: 3.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -1111.876449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.876449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.453054 (E_RNA)
where:
Base-Base interactions energy: -781.106
where: short stacking energy: -321.100
Base-Backbone interact. energy: 0.331
local terms energy: -332.678080
where:
bonds (distance) C4'-P energy: -59.737
bonds (distance) P-C4' energy: -61.217
flat angles C4'-P-C4' energy: -75.134
flat angles P-C4'-P energy: -50.603
tors. eta vs tors. theta energy: -85.987
Dist. restrs. and SS energy: 1.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -1045.546019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.546019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.205846 (E_RNA)
where:
Base-Base interactions energy: -756.154
where: short stacking energy: -303.461
Base-Backbone interact. energy: 0.202
local terms energy: -297.254579
where:
bonds (distance) C4'-P energy: -43.900
bonds (distance) P-C4' energy: -51.306
flat angles C4'-P-C4' energy: -79.920
flat angles P-C4'-P energy: -42.550
tors. eta vs tors. theta energy: -79.580
Dist. restrs. and SS energy: 7.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -1002.190873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.190873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.645249 (E_RNA)
where:
Base-Base interactions energy: -711.552
where: short stacking energy: -287.853
Base-Backbone interact. energy: -2.594
local terms energy: -290.499154
where:
bonds (distance) C4'-P energy: -59.418
bonds (distance) P-C4' energy: -57.288
flat angles C4'-P-C4' energy: -67.009
flat angles P-C4'-P energy: -35.992
tors. eta vs tors. theta energy: -70.793
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -936.296167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.296167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.245951 (E_RNA)
where:
Base-Base interactions energy: -658.852
where: short stacking energy: -248.057
Base-Backbone interact. energy: -0.854
local terms energy: -285.539069
where:
bonds (distance) C4'-P energy: -59.382
bonds (distance) P-C4' energy: -45.664
flat angles C4'-P-C4' energy: -61.976
flat angles P-C4'-P energy: -42.410
tors. eta vs tors. theta energy: -76.108
Dist. restrs. and SS energy: 8.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -924.369016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.369016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.882287 (E_RNA)
where:
Base-Base interactions energy: -657.014
where: short stacking energy: -275.606
Base-Backbone interact. energy: -0.801
local terms energy: -275.067394
where:
bonds (distance) C4'-P energy: -47.638
bonds (distance) P-C4' energy: -63.942
flat angles C4'-P-C4' energy: -53.494
flat angles P-C4'-P energy: -37.518
tors. eta vs tors. theta energy: -72.476
Dist. restrs. and SS energy: 8.513 (S_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: 1.285714
Total energy: -859.745759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.745759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.818834 (E_RNA)
where:
Base-Base interactions energy: -615.599
where: short stacking energy: -231.554
Base-Backbone interact. energy: -2.643
local terms energy: -252.576949
where:
bonds (distance) C4'-P energy: -52.553
bonds (distance) P-C4' energy: -63.445
flat angles C4'-P-C4' energy: -45.075
flat angles P-C4'-P energy: -30.471
tors. eta vs tors. theta energy: -61.035
Dist. restrs. and SS energy: 11.073 (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: 6
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -816.770998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.770998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.715670 (E_RNA)
where:
Base-Base interactions energy: -580.301
where: short stacking energy: -234.624
Base-Backbone interact. energy: -2.295
local terms energy: -245.119658
where:
bonds (distance) C4'-P energy: -44.980
bonds (distance) P-C4' energy: -55.797
flat angles C4'-P-C4' energy: -69.824
flat angles P-C4'-P energy: -22.540
tors. eta vs tors. theta energy: -51.978
Dist. restrs. and SS energy: 10.945 (S_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: 69
Temperature: 0.900000
Total energy: -1127.813165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.813165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.065133 (E_RNA)
where:
Base-Base interactions energy: -775.178
where: short stacking energy: -326.848
Base-Backbone interact. energy: -1.879
local terms energy: -356.008240
where:
bonds (distance) C4'-P energy: -67.916
bonds (distance) P-C4' energy: -74.772
flat angles C4'-P-C4' energy: -75.041
flat angles P-C4'-P energy: -50.862
tors. eta vs tors. theta energy: -87.417
Dist. restrs. and SS energy: 5.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -1126.522233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.522233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.723589 (E_RNA)
where:
Base-Base interactions energy: -783.312
where: short stacking energy: -342.492
Base-Backbone interact. energy: -0.849
local terms energy: -345.562975
where:
bonds (distance) C4'-P energy: -71.602
bonds (distance) P-C4' energy: -62.749
flat angles C4'-P-C4' energy: -68.327
flat angles P-C4'-P energy: -56.878
tors. eta vs tors. theta energy: -86.007
Dist. restrs. and SS energy: 3.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -1038.063524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.063524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.842625 (E_RNA)
where:
Base-Base interactions energy: -739.644
where: short stacking energy: -307.711
Base-Backbone interact. energy: -1.105
local terms energy: -305.093686
where:
bonds (distance) C4'-P energy: -61.693
bonds (distance) P-C4' energy: -63.610
flat angles C4'-P-C4' energy: -61.117
flat angles P-C4'-P energy: -44.885
tors. eta vs tors. theta energy: -73.789
Dist. restrs. and SS energy: 7.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -997.980711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.980711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.438901 (E_RNA)
where:
Base-Base interactions energy: -708.208
where: short stacking energy: -285.930
Base-Backbone interact. energy: -2.053
local terms energy: -290.177496
where:
bonds (distance) C4'-P energy: -54.169
bonds (distance) P-C4' energy: -61.583
flat angles C4'-P-C4' energy: -56.953
flat angles P-C4'-P energy: -46.634
tors. eta vs tors. theta energy: -70.839
Dist. restrs. and SS energy: 2.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -951.642215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.642215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.332675 (E_RNA)
where:
Base-Base interactions energy: -669.418
where: short stacking energy: -265.156
Base-Backbone interact. energy: -0.339
local terms energy: -288.575115
where:
bonds (distance) C4'-P energy: -51.808
bonds (distance) P-C4' energy: -58.736
flat angles C4'-P-C4' energy: -68.301
flat angles P-C4'-P energy: -32.179
tors. eta vs tors. theta energy: -77.551
Dist. restrs. and SS energy: 6.690 (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: 3
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -869.322129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.322129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.184191 (E_RNA)
where:
Base-Base interactions energy: -601.477
where: short stacking energy: -250.311
Base-Backbone interact. energy: -1.695
local terms energy: -277.012102
where:
bonds (distance) C4'-P energy: -49.218
bonds (distance) P-C4' energy: -59.700
flat angles C4'-P-C4' energy: -62.078
flat angles P-C4'-P energy: -38.892
tors. eta vs tors. theta energy: -67.125
Dist. restrs. and SS energy: 10.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -893.483805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.483805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.398749 (E_RNA)
where:
Base-Base interactions energy: -641.116
where: short stacking energy: -268.572
Base-Backbone interact. energy: -0.858
local terms energy: -261.425408
where:
bonds (distance) C4'-P energy: -36.226
bonds (distance) P-C4' energy: -59.524
flat angles C4'-P-C4' energy: -55.422
flat angles P-C4'-P energy: -38.680
tors. eta vs tors. theta energy: -71.573
Dist. restrs. and SS energy: 9.915 (S_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: 69
Temperature: 1.350000
Total energy: -822.149548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.149548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.221427 (E_RNA)
where:
Base-Base interactions energy: -582.714
where: short stacking energy: -230.801
Base-Backbone interact. energy: 4.058
local terms energy: -250.565284
where:
bonds (distance) C4'-P energy: -46.300
bonds (distance) P-C4' energy: -58.909
flat angles C4'-P-C4' energy: -54.485
flat angles P-C4'-P energy: -38.990
tors. eta vs tors. theta energy: -51.881
Dist. restrs. and SS energy: 7.072 (S_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: 70
Temperature: 0.900000
Total energy: -1129.983362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.983362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.635557 (E_RNA)
where:
Base-Base interactions energy: -818.733
where: short stacking energy: -340.143
Base-Backbone interact. energy: 0.139
local terms energy: -315.041913
where:
bonds (distance) C4'-P energy: -55.936
bonds (distance) P-C4' energy: -60.058
flat angles C4'-P-C4' energy: -74.940
flat angles P-C4'-P energy: -38.693
tors. eta vs tors. theta energy: -85.415
Dist. restrs. and SS energy: 3.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -1073.220905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.220905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.566542 (E_RNA)
where:
Base-Base interactions energy: -746.836
where: short stacking energy: -307.793
Base-Backbone interact. energy: -0.642
local terms energy: -329.088687
where:
bonds (distance) C4'-P energy: -61.776
bonds (distance) P-C4' energy: -64.371
flat angles C4'-P-C4' energy: -76.742
flat angles P-C4'-P energy: -40.639
tors. eta vs tors. theta energy: -85.561
Dist. restrs. and SS energy: 3.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -1001.222240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.222240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.608019 (E_RNA)
where:
Base-Base interactions energy: -698.285
where: short stacking energy: -272.779
Base-Backbone interact. energy: -0.285
local terms energy: -311.037561
where:
bonds (distance) C4'-P energy: -58.605
bonds (distance) P-C4' energy: -61.408
flat angles C4'-P-C4' energy: -69.265
flat angles P-C4'-P energy: -50.500
tors. eta vs tors. theta energy: -71.259
Dist. restrs. and SS energy: 8.386 (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: 5
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -1009.482244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.482244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.855441 (E_RNA)
where:
Base-Base interactions energy: -706.373
where: short stacking energy: -271.808
Base-Backbone interact. energy: -0.882
local terms energy: -305.600845
where:
bonds (distance) C4'-P energy: -68.169
bonds (distance) P-C4' energy: -60.335
flat angles C4'-P-C4' energy: -64.855
flat angles P-C4'-P energy: -38.365
tors. eta vs tors. theta energy: -73.877
Dist. restrs. and SS energy: 3.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -955.979382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.979382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.696743 (E_RNA)
where:
Base-Base interactions energy: -680.862
where: short stacking energy: -278.106
Base-Backbone interact. energy: -0.394
local terms energy: -280.441022
where:
bonds (distance) C4'-P energy: -48.716
bonds (distance) P-C4' energy: -56.900
flat angles C4'-P-C4' energy: -49.641
flat angles P-C4'-P energy: -47.376
tors. eta vs tors. theta energy: -77.808
Dist. restrs. and SS energy: 5.717 (S_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: 70
Temperature: 1.221429
Total energy: -888.090161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.090161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.631143 (E_RNA)
where:
Base-Base interactions energy: -632.474
where: short stacking energy: -255.340
Base-Backbone interact. energy: -1.691
local terms energy: -264.465317
where:
bonds (distance) C4'-P energy: -41.825
bonds (distance) P-C4' energy: -51.495
flat angles C4'-P-C4' energy: -62.284
flat angles P-C4'-P energy: -38.218
tors. eta vs tors. theta energy: -70.644
Dist. restrs. and SS energy: 10.541 (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: 6
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -875.415484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.415484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.003408 (E_RNA)
where:
Base-Base interactions energy: -630.862
where: short stacking energy: -246.993
Base-Backbone interact. energy: 6.212
local terms energy: -260.352764
where:
bonds (distance) C4'-P energy: -53.968
bonds (distance) P-C4' energy: -59.658
flat angles C4'-P-C4' energy: -53.091
flat angles P-C4'-P energy: -39.088
tors. eta vs tors. theta energy: -54.547
Dist. restrs. and SS energy: 9.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -857.831442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.831442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.317859 (E_RNA)
where:
Base-Base interactions energy: -610.392
where: short stacking energy: -236.011
Base-Backbone interact. energy: -2.728
local terms energy: -255.197383
where:
bonds (distance) C4'-P energy: -49.442
bonds (distance) P-C4' energy: -53.224
flat angles C4'-P-C4' energy: -56.016
flat angles P-C4'-P energy: -37.896
tors. eta vs tors. theta energy: -58.620
Dist. restrs. and SS energy: 10.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -1141.477311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.477311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.498018 (E_RNA)
where:
Base-Base interactions energy: -788.061
where: short stacking energy: -339.067
Base-Backbone interact. energy: -1.668
local terms energy: -355.768623
where:
bonds (distance) C4'-P energy: -66.040
bonds (distance) P-C4' energy: -70.549
flat angles C4'-P-C4' energy: -84.264
flat angles P-C4'-P energy: -47.044
tors. eta vs tors. theta energy: -87.872
Dist. restrs. and SS energy: 4.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -1065.205595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.205595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.954174 (E_RNA)
where:
Base-Base interactions energy: -758.451
where: short stacking energy: -312.721
Base-Backbone interact. energy: -0.316
local terms energy: -310.187834
where:
bonds (distance) C4'-P energy: -62.111
bonds (distance) P-C4' energy: -55.390
flat angles C4'-P-C4' energy: -69.641
flat angles P-C4'-P energy: -43.791
tors. eta vs tors. theta energy: -79.255
Dist. restrs. and SS energy: 3.749 (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: 2
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -1003.116719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.116719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.549001 (E_RNA)
where:
Base-Base interactions energy: -704.303
where: short stacking energy: -281.138
Base-Backbone interact. energy: -1.117
local terms energy: -305.128195
where:
bonds (distance) C4'-P energy: -68.508
bonds (distance) P-C4' energy: -60.204
flat angles C4'-P-C4' energy: -59.860
flat angles P-C4'-P energy: -44.986
tors. eta vs tors. theta energy: -71.570
Dist. restrs. and SS energy: 7.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -1036.996493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.996493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.954173 (E_RNA)
where:
Base-Base interactions energy: -724.384
where: short stacking energy: -286.028
Base-Backbone interact. energy: -0.533
local terms energy: -316.037421
where:
bonds (distance) C4'-P energy: -61.451
bonds (distance) P-C4' energy: -72.618
flat angles C4'-P-C4' energy: -68.725
flat angles P-C4'-P energy: -39.816
tors. eta vs tors. theta energy: -73.429
Dist. restrs. and SS energy: 3.958 (S_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: 71
Temperature: 1.157143
Total energy: -990.644730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.644730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.652093 (E_RNA)
where:
Base-Base interactions energy: -696.932
where: short stacking energy: -277.620
Base-Backbone interact. energy: -0.150
local terms energy: -301.570434
where:
bonds (distance) C4'-P energy: -50.442
bonds (distance) P-C4' energy: -60.703
flat angles C4'-P-C4' energy: -64.033
flat angles P-C4'-P energy: -49.818
tors. eta vs tors. theta energy: -76.574
Dist. restrs. and SS energy: 8.007 (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: 3
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -884.518138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.518138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.603756 (E_RNA)
where:
Base-Base interactions energy: -617.292
where: short stacking energy: -252.215
Base-Backbone interact. energy: -2.289
local terms energy: -278.143402
where:
bonds (distance) C4'-P energy: -52.099
bonds (distance) P-C4' energy: -55.243
flat angles C4'-P-C4' energy: -57.745
flat angles P-C4'-P energy: -48.281
tors. eta vs tors. theta energy: -64.775
Dist. restrs. and SS energy: 13.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -837.596835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.596835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.941219 (E_RNA)
where:
Base-Base interactions energy: -584.251
where: short stacking energy: -222.668
Base-Backbone interact. energy: -1.654
local terms energy: -262.036428
where:
bonds (distance) C4'-P energy: -61.944
bonds (distance) P-C4' energy: -60.180
flat angles C4'-P-C4' energy: -52.908
flat angles P-C4'-P energy: -34.388
tors. eta vs tors. theta energy: -52.615
Dist. restrs. and SS energy: 10.344 (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: 4
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -810.204377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.204377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.628429 (E_RNA)
where:
Base-Base interactions energy: -577.545
where: short stacking energy: -215.894
Base-Backbone interact. energy: -1.250
local terms energy: -244.832965
where:
bonds (distance) C4'-P energy: -51.841
bonds (distance) P-C4' energy: -58.458
flat angles C4'-P-C4' energy: -50.237
flat angles P-C4'-P energy: -31.587
tors. eta vs tors. theta energy: -52.711
Dist. restrs. and SS energy: 13.424 (S_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: -1133.154722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.154722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.157060 (E_RNA)
where:
Base-Base interactions energy: -795.534
where: short stacking energy: -330.927
Base-Backbone interact. energy: 0.200
local terms energy: -339.823501
where:
bonds (distance) C4'-P energy: -63.316
bonds (distance) P-C4' energy: -67.623
flat angles C4'-P-C4' energy: -75.425
flat angles P-C4'-P energy: -49.109
tors. eta vs tors. theta energy: -84.352
Dist. restrs. and SS energy: 2.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -1077.471195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.471195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.428907 (E_RNA)
where:
Base-Base interactions energy: -744.704
where: short stacking energy: -308.728
Base-Backbone interact. energy: -1.613
local terms energy: -333.111300
where:
bonds (distance) C4'-P energy: -56.351
bonds (distance) P-C4' energy: -66.051
flat angles C4'-P-C4' energy: -77.386
flat angles P-C4'-P energy: -44.163
tors. eta vs tors. theta energy: -89.159
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -1055.281407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.281407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.173225 (E_RNA)
where:
Base-Base interactions energy: -749.001
where: short stacking energy: -296.895
Base-Backbone interact. energy: 3.681
local terms energy: -311.852973
where:
bonds (distance) C4'-P energy: -55.431
bonds (distance) P-C4' energy: -68.936
flat angles C4'-P-C4' energy: -74.331
flat angles P-C4'-P energy: -32.569
tors. eta vs tors. theta energy: -80.585
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -967.061079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.061079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.846127 (E_RNA)
where:
Base-Base interactions energy: -678.990
where: short stacking energy: -276.013
Base-Backbone interact. energy: -1.253
local terms energy: -293.603224
where:
bonds (distance) C4'-P energy: -59.401
bonds (distance) P-C4' energy: -68.674
flat angles C4'-P-C4' energy: -63.863
flat angles P-C4'-P energy: -40.062
tors. eta vs tors. theta energy: -61.603
Dist. restrs. and SS energy: 6.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -989.564140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.564140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.343024 (E_RNA)
where:
Base-Base interactions energy: -699.508
where: short stacking energy: -282.701
Base-Backbone interact. energy: 0.641
local terms energy: -298.475563
where:
bonds (distance) C4'-P energy: -69.242
bonds (distance) P-C4' energy: -68.821
flat angles C4'-P-C4' energy: -55.447
flat angles P-C4'-P energy: -28.954
tors. eta vs tors. theta energy: -76.011
Dist. restrs. and SS energy: 7.779 (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: 3
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -889.337819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.337819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.412430 (E_RNA)
where:
Base-Base interactions energy: -635.493
where: short stacking energy: -242.527
Base-Backbone interact. energy: -1.352
local terms energy: -261.567196
where:
bonds (distance) C4'-P energy: -37.947
bonds (distance) P-C4' energy: -60.696
flat angles C4'-P-C4' energy: -56.263
flat angles P-C4'-P energy: -37.970
tors. eta vs tors. theta energy: -68.691
Dist. restrs. and SS energy: 9.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -880.837360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.837360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.888045 (E_RNA)
where:
Base-Base interactions energy: -627.240
where: short stacking energy: -245.353
Base-Backbone interact. energy: 0.178
local terms energy: -262.825467
where:
bonds (distance) C4'-P energy: -52.554
bonds (distance) P-C4' energy: -63.789
flat angles C4'-P-C4' energy: -60.448
flat angles P-C4'-P energy: -27.725
tors. eta vs tors. theta energy: -58.310
Dist. restrs. and SS energy: 9.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -822.995241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.995241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.366642 (E_RNA)
where:
Base-Base interactions energy: -605.772
where: short stacking energy: -222.593
Base-Backbone interact. energy: 0.599
local terms energy: -224.547869
where:
bonds (distance) C4'-P energy: -42.233
bonds (distance) P-C4' energy: -29.422
flat angles C4'-P-C4' energy: -58.322
flat angles P-C4'-P energy: -28.952
tors. eta vs tors. theta energy: -65.619
Dist. restrs. and SS energy: 6.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1127.996403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.996403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.953714 (E_RNA)
where:
Base-Base interactions energy: -789.671
where: short stacking energy: -330.796
Base-Backbone interact. energy: 0.603
local terms energy: -341.885721
where:
bonds (distance) C4'-P energy: -68.206
bonds (distance) P-C4' energy: -66.677
flat angles C4'-P-C4' energy: -69.523
flat angles P-C4'-P energy: -47.727
tors. eta vs tors. theta energy: -89.753
Dist. restrs. and SS energy: 2.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -1088.910182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.910182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.602875 (E_RNA)
where:
Base-Base interactions energy: -787.693
where: short stacking energy: -324.931
Base-Backbone interact. energy: 0.696
local terms energy: -304.605397
where:
bonds (distance) C4'-P energy: -55.207
bonds (distance) P-C4' energy: -61.696
flat angles C4'-P-C4' energy: -64.524
flat angles P-C4'-P energy: -38.893
tors. eta vs tors. theta energy: -84.285
Dist. restrs. and SS energy: 2.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -1085.635537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.635537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.936664 (E_RNA)
where:
Base-Base interactions energy: -759.178
where: short stacking energy: -314.356
Base-Backbone interact. energy: 1.800
local terms energy: -330.558023
where:
bonds (distance) C4'-P energy: -58.815
bonds (distance) P-C4' energy: -70.035
flat angles C4'-P-C4' energy: -68.771
flat angles P-C4'-P energy: -49.558
tors. eta vs tors. theta energy: -83.378
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -1053.245983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.245983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.355059 (E_RNA)
where:
Base-Base interactions energy: -743.506
where: short stacking energy: -278.259
Base-Backbone interact. energy: -0.559
local terms energy: -313.289321
where:
bonds (distance) C4'-P energy: -53.550
bonds (distance) P-C4' energy: -64.538
flat angles C4'-P-C4' energy: -68.979
flat angles P-C4'-P energy: -43.067
tors. eta vs tors. theta energy: -83.156
Dist. restrs. and SS energy: 4.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -944.367833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.367833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.547798 (E_RNA)
where:
Base-Base interactions energy: -660.914
where: short stacking energy: -275.620
Base-Backbone interact. energy: -0.528
local terms energy: -290.105924
where:
bonds (distance) C4'-P energy: -63.133
bonds (distance) P-C4' energy: -66.706
flat angles C4'-P-C4' energy: -53.038
flat angles P-C4'-P energy: -37.690
tors. eta vs tors. theta energy: -69.540
Dist. restrs. and SS energy: 7.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -885.272658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.272658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.353326 (E_RNA)
where:
Base-Base interactions energy: -633.282
where: short stacking energy: -249.810
Base-Backbone interact. energy: -0.047
local terms energy: -263.024212
where:
bonds (distance) C4'-P energy: -55.733
bonds (distance) P-C4' energy: -57.372
flat angles C4'-P-C4' energy: -60.323
flat angles P-C4'-P energy: -27.435
tors. eta vs tors. theta energy: -62.161
Dist. restrs. and SS energy: 11.081 (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: 3
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -863.814879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.814879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.811570 (E_RNA)
where:
Base-Base interactions energy: -611.183
where: short stacking energy: -237.138
Base-Backbone interact. energy: -0.737
local terms energy: -259.891394
where:
bonds (distance) C4'-P energy: -39.074
bonds (distance) P-C4' energy: -51.045
flat angles C4'-P-C4' energy: -44.790
flat angles P-C4'-P energy: -52.226
tors. eta vs tors. theta energy: -72.756
Dist. restrs. and SS energy: 7.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -826.385460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.385460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.543348 (E_RNA)
where:
Base-Base interactions energy: -584.053
where: short stacking energy: -216.253
Base-Backbone interact. energy: 6.606
local terms energy: -255.909143
where:
bonds (distance) C4'-P energy: -48.508
bonds (distance) P-C4' energy: -59.617
flat angles C4'-P-C4' energy: -53.270
flat angles P-C4'-P energy: -31.369
tors. eta vs tors. theta energy: -63.145
Dist. restrs. and SS energy: 6.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1126.365771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.365771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.129899 (E_RNA)
where:
Base-Base interactions energy: -791.811
where: short stacking energy: -340.957
Base-Backbone interact. energy: -1.844
local terms energy: -335.475384
where:
bonds (distance) C4'-P energy: -66.752
bonds (distance) P-C4' energy: -66.063
flat angles C4'-P-C4' energy: -75.198
flat angles P-C4'-P energy: -40.083
tors. eta vs tors. theta energy: -87.380
Dist. restrs. and SS energy: 2.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -1084.835564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.835564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.060137 (E_RNA)
where:
Base-Base interactions energy: -758.372
where: short stacking energy: -308.856
Base-Backbone interact. energy: -2.203
local terms energy: -328.485459
where:
bonds (distance) C4'-P energy: -56.207
bonds (distance) P-C4' energy: -72.821
flat angles C4'-P-C4' energy: -69.445
flat angles P-C4'-P energy: -42.752
tors. eta vs tors. theta energy: -87.260
Dist. restrs. and SS energy: 4.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -1097.330649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.330649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.096167 (E_RNA)
where:
Base-Base interactions energy: -789.776
where: short stacking energy: -326.400
Base-Backbone interact. energy: 0.004
local terms energy: -309.324417
where:
bonds (distance) C4'-P energy: -52.091
bonds (distance) P-C4' energy: -70.394
flat angles C4'-P-C4' energy: -67.529
flat angles P-C4'-P energy: -35.033
tors. eta vs tors. theta energy: -84.278
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -1047.236525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.236525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.361832 (E_RNA)
where:
Base-Base interactions energy: -743.862
where: short stacking energy: -290.040
Base-Backbone interact. energy: -0.816
local terms energy: -306.683849
where:
bonds (distance) C4'-P energy: -53.824
bonds (distance) P-C4' energy: -56.384
flat angles C4'-P-C4' energy: -65.781
flat angles P-C4'-P energy: -53.517
tors. eta vs tors. theta energy: -77.177
Dist. restrs. and SS energy: 4.125 (S_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: 74
Temperature: 1.157143
Total energy: -972.575517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.575517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.293462 (E_RNA)
where:
Base-Base interactions energy: -681.914
where: short stacking energy: -273.875
Base-Backbone interact. energy: 0.967
local terms energy: -299.345647
where:
bonds (distance) C4'-P energy: -63.646
bonds (distance) P-C4' energy: -70.070
flat angles C4'-P-C4' energy: -58.481
flat angles P-C4'-P energy: -37.930
tors. eta vs tors. theta energy: -69.218
Dist. restrs. and SS energy: 7.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -901.074864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.074864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.235304 (E_RNA)
where:
Base-Base interactions energy: -625.040
where: short stacking energy: -261.121
Base-Backbone interact. energy: -1.266
local terms energy: -288.929788
where:
bonds (distance) C4'-P energy: -63.494
bonds (distance) P-C4' energy: -64.185
flat angles C4'-P-C4' energy: -67.614
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -70.062
Dist. restrs. and SS energy: 14.160 (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: 3
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -869.315338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.315338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.101275 (E_RNA)
where:
Base-Base interactions energy: -605.537
where: short stacking energy: -249.647
Base-Backbone interact. energy: -0.004
local terms energy: -275.560470
where:
bonds (distance) C4'-P energy: -41.153
bonds (distance) P-C4' energy: -60.360
flat angles C4'-P-C4' energy: -64.700
flat angles P-C4'-P energy: -33.663
tors. eta vs tors. theta energy: -75.685
Dist. restrs. and SS energy: 11.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -855.364688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.364688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.680566 (E_RNA)
where:
Base-Base interactions energy: -607.818
where: short stacking energy: -239.132
Base-Backbone interact. energy: -0.322
local terms energy: -253.794583
where:
bonds (distance) C4'-P energy: -61.437
bonds (distance) P-C4' energy: -42.745
flat angles C4'-P-C4' energy: -49.502
flat angles P-C4'-P energy: -35.051
tors. eta vs tors. theta energy: -65.059
Dist. restrs. and SS energy: 6.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1119.742615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.742615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.746664 (E_RNA)
where:
Base-Base interactions energy: -783.664
where: short stacking energy: -333.914
Base-Backbone interact. energy: -0.616
local terms energy: -338.467478
where:
bonds (distance) C4'-P energy: -59.046
bonds (distance) P-C4' energy: -68.091
flat angles C4'-P-C4' energy: -75.494
flat angles P-C4'-P energy: -46.685
tors. eta vs tors. theta energy: -89.151
Dist. restrs. and SS energy: 3.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -1100.792633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.792633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.455545 (E_RNA)
where:
Base-Base interactions energy: -764.074
where: short stacking energy: -302.298
Base-Backbone interact. energy: -1.580
local terms energy: -338.801295
where:
bonds (distance) C4'-P energy: -69.550
bonds (distance) P-C4' energy: -63.364
flat angles C4'-P-C4' energy: -75.218
flat angles P-C4'-P energy: -49.171
tors. eta vs tors. theta energy: -81.498
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -1065.376861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.376861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.719369 (E_RNA)
where:
Base-Base interactions energy: -754.238
where: short stacking energy: -311.518
Base-Backbone interact. energy: -0.699
local terms energy: -311.782292
where:
bonds (distance) C4'-P energy: -63.836
bonds (distance) P-C4' energy: -62.859
flat angles C4'-P-C4' energy: -64.309
flat angles P-C4'-P energy: -37.940
tors. eta vs tors. theta energy: -82.839
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -1026.101846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.101846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.287157 (E_RNA)
where:
Base-Base interactions energy: -737.391
where: short stacking energy: -284.091
Base-Backbone interact. energy: -0.152
local terms energy: -293.743859
where:
bonds (distance) C4'-P energy: -46.661
bonds (distance) P-C4' energy: -59.009
flat angles C4'-P-C4' energy: -67.025
flat angles P-C4'-P energy: -45.029
tors. eta vs tors. theta energy: -76.020
Dist. restrs. and SS energy: 5.185 (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: 6
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -948.535774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.535774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.462671 (E_RNA)
where:
Base-Base interactions energy: -671.509
where: short stacking energy: -272.281
Base-Backbone interact. energy: -0.954
local terms energy: -283.999814
where:
bonds (distance) C4'-P energy: -56.035
bonds (distance) P-C4' energy: -55.373
flat angles C4'-P-C4' energy: -59.888
flat angles P-C4'-P energy: -40.059
tors. eta vs tors. theta energy: -72.646
Dist. restrs. and SS energy: 7.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -924.891803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.891803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.193429 (E_RNA)
where:
Base-Base interactions energy: -663.762
where: short stacking energy: -258.057
Base-Backbone interact. energy: -1.205
local terms energy: -267.226011
where:
bonds (distance) C4'-P energy: -42.929
bonds (distance) P-C4' energy: -58.778
flat angles C4'-P-C4' energy: -61.477
flat angles P-C4'-P energy: -38.727
tors. eta vs tors. theta energy: -65.314
Dist. restrs. and SS energy: 7.302 (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: 3
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -853.187924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.187924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.558305 (E_RNA)
where:
Base-Base interactions energy: -619.927
where: short stacking energy: -226.082
Base-Backbone interact. energy: -2.186
local terms energy: -236.445239
where:
bonds (distance) C4'-P energy: -48.100
bonds (distance) P-C4' energy: -55.070
flat angles C4'-P-C4' energy: -43.967
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -64.466
Dist. restrs. and SS energy: 5.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -801.349439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.349439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.268176 (E_RNA)
where:
Base-Base interactions energy: -570.407
where: short stacking energy: -213.396
Base-Backbone interact. energy: 0.598
local terms energy: -242.648226
where:
bonds (distance) C4'-P energy: -51.261
bonds (distance) P-C4' energy: -61.166
flat angles C4'-P-C4' energy: -48.997
flat angles P-C4'-P energy: -28.358
tors. eta vs tors. theta energy: -52.865
Dist. restrs. and SS energy: 10.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1129.012666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.012666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.786906 (E_RNA)
where:
Base-Base interactions energy: -780.725
where: short stacking energy: -306.521
Base-Backbone interact. energy: -1.129
local terms energy: -349.932656
where:
bonds (distance) C4'-P energy: -68.990
bonds (distance) P-C4' energy: -72.885
flat angles C4'-P-C4' energy: -78.924
flat angles P-C4'-P energy: -46.394
tors. eta vs tors. theta energy: -82.740
Dist. restrs. and SS energy: 2.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -1115.951737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.951737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.555256 (E_RNA)
where:
Base-Base interactions energy: -783.344
where: short stacking energy: -318.001
Base-Backbone interact. energy: 1.688
local terms energy: -336.899441
where:
bonds (distance) C4'-P energy: -66.437
bonds (distance) P-C4' energy: -64.548
flat angles C4'-P-C4' energy: -72.869
flat angles P-C4'-P energy: -47.699
tors. eta vs tors. theta energy: -85.346
Dist. restrs. and SS energy: 2.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -1120.507820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.507820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.904097 (E_RNA)
where:
Base-Base interactions energy: -792.362
where: short stacking energy: -333.266
Base-Backbone interact. energy: -1.130
local terms energy: -328.411896
where:
bonds (distance) C4'-P energy: -56.262
bonds (distance) P-C4' energy: -59.697
flat angles C4'-P-C4' energy: -66.817
flat angles P-C4'-P energy: -46.945
tors. eta vs tors. theta energy: -98.690
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -1036.586807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.586807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.227533 (E_RNA)
where:
Base-Base interactions energy: -727.457
where: short stacking energy: -274.362
Base-Backbone interact. energy: -2.114
local terms energy: -310.657070
where:
bonds (distance) C4'-P energy: -56.792
bonds (distance) P-C4' energy: -62.032
flat angles C4'-P-C4' energy: -61.759
flat angles P-C4'-P energy: -51.455
tors. eta vs tors. theta energy: -78.619
Dist. restrs. and SS energy: 3.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -937.722639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.722639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.939868 (E_RNA)
where:
Base-Base interactions energy: -642.903
where: short stacking energy: -262.222
Base-Backbone interact. energy: -1.526
local terms energy: -302.510140
where:
bonds (distance) C4'-P energy: -58.950
bonds (distance) P-C4' energy: -70.801
flat angles C4'-P-C4' energy: -58.510
flat angles P-C4'-P energy: -48.547
tors. eta vs tors. theta energy: -65.702
Dist. restrs. and SS energy: 9.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -924.645644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.645644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.613896 (E_RNA)
where:
Base-Base interactions energy: -675.901
where: short stacking energy: -267.865
Base-Backbone interact. energy: -1.879
local terms energy: -259.833617
where:
bonds (distance) C4'-P energy: -54.996
bonds (distance) P-C4' energy: -56.232
flat angles C4'-P-C4' energy: -57.831
flat angles P-C4'-P energy: -27.362
tors. eta vs tors. theta energy: -63.413
Dist. restrs. and SS energy: 12.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -885.288319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.288319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.075038 (E_RNA)
where:
Base-Base interactions energy: -651.435
where: short stacking energy: -258.213
Base-Backbone interact. energy: -1.766
local terms energy: -242.873884
where:
bonds (distance) C4'-P energy: -35.275
bonds (distance) P-C4' energy: -57.547
flat angles C4'-P-C4' energy: -56.745
flat angles P-C4'-P energy: -31.518
tors. eta vs tors. theta energy: -61.789
Dist. restrs. and SS energy: 10.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -840.270332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.270332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.681698 (E_RNA)
where:
Base-Base interactions energy: -601.134
where: short stacking energy: -232.883
Base-Backbone interact. energy: 0.413
local terms energy: -245.960236
where:
bonds (distance) C4'-P energy: -44.417
bonds (distance) P-C4' energy: -52.568
flat angles C4'-P-C4' energy: -58.228
flat angles P-C4'-P energy: -28.057
tors. eta vs tors. theta energy: -62.690
Dist. restrs. and SS energy: 6.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1121.227447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.227447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.782203 (E_RNA)
where:
Base-Base interactions energy: -785.402
where: short stacking energy: -310.507
Base-Backbone interact. energy: -1.769
local terms energy: -336.610669
where:
bonds (distance) C4'-P energy: -68.451
bonds (distance) P-C4' energy: -72.374
flat angles C4'-P-C4' energy: -74.827
flat angles P-C4'-P energy: -41.502
tors. eta vs tors. theta energy: -79.456
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -1091.732816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.732816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.926609 (E_RNA)
where:
Base-Base interactions energy: -770.685
where: short stacking energy: -314.459
Base-Backbone interact. energy: -2.067
local terms energy: -321.174701
where:
bonds (distance) C4'-P energy: -53.086
bonds (distance) P-C4' energy: -65.960
flat angles C4'-P-C4' energy: -70.680
flat angles P-C4'-P energy: -46.495
tors. eta vs tors. theta energy: -84.953
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -1097.501826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.501826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.289055 (E_RNA)
where:
Base-Base interactions energy: -768.891
where: short stacking energy: -316.932
Base-Backbone interact. energy: 4.102
local terms energy: -334.499779
where:
bonds (distance) C4'-P energy: -56.330
bonds (distance) P-C4' energy: -76.282
flat angles C4'-P-C4' energy: -69.435
flat angles P-C4'-P energy: -40.588
tors. eta vs tors. theta energy: -91.865
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -1025.338234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.338234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.772675 (E_RNA)
where:
Base-Base interactions energy: -712.134
where: short stacking energy: -283.581
Base-Backbone interact. energy: 2.193
local terms energy: -318.831204
where:
bonds (distance) C4'-P energy: -61.158
bonds (distance) P-C4' energy: -65.987
flat angles C4'-P-C4' energy: -61.197
flat angles P-C4'-P energy: -48.581
tors. eta vs tors. theta energy: -81.908
Dist. restrs. and SS energy: 3.434 (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: 6
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -949.837180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.837180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.059334 (E_RNA)
where:
Base-Base interactions energy: -683.733
where: short stacking energy: -278.226
Base-Backbone interact. energy: -0.948
local terms energy: -269.378089
where:
bonds (distance) C4'-P energy: -59.282
bonds (distance) P-C4' energy: -44.685
flat angles C4'-P-C4' energy: -63.636
flat angles P-C4'-P energy: -34.549
tors. eta vs tors. theta energy: -67.226
Dist. restrs. and SS energy: 4.222 (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: 2
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -960.377092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.377092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.101135 (E_RNA)
where:
Base-Base interactions energy: -687.767
where: short stacking energy: -273.869
Base-Backbone interact. energy: 2.263
local terms energy: -284.596860
where:
bonds (distance) C4'-P energy: -54.117
bonds (distance) P-C4' energy: -60.150
flat angles C4'-P-C4' energy: -57.047
flat angles P-C4'-P energy: -41.394
tors. eta vs tors. theta energy: -71.888
Dist. restrs. and SS energy: 9.724 (S_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: 77
Temperature: 1.285714
Total energy: -921.438484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.438484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.755634 (E_RNA)
where:
Base-Base interactions energy: -655.741
where: short stacking energy: -238.483
Base-Backbone interact. energy: 0.810
local terms energy: -270.824361
where:
bonds (distance) C4'-P energy: -64.070
bonds (distance) P-C4' energy: -53.104
flat angles C4'-P-C4' energy: -44.840
flat angles P-C4'-P energy: -39.751
tors. eta vs tors. theta energy: -69.060
Dist. restrs. and SS energy: 4.317 (S_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: 1.350000
Total energy: -857.493336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.493336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.716875 (E_RNA)
where:
Base-Base interactions energy: -605.586
where: short stacking energy: -236.841
Base-Backbone interact. energy: -0.888
local terms energy: -255.242943
where:
bonds (distance) C4'-P energy: -49.778
bonds (distance) P-C4' energy: -60.889
flat angles C4'-P-C4' energy: -45.858
flat angles P-C4'-P energy: -29.491
tors. eta vs tors. theta energy: -69.228
Dist. restrs. and SS energy: 4.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1160.672900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.672900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.197885 (E_RNA)
where:
Base-Base interactions energy: -821.695
where: short stacking energy: -327.733
Base-Backbone interact. energy: -0.665
local terms energy: -340.838100
where:
bonds (distance) C4'-P energy: -57.475
bonds (distance) P-C4' energy: -69.858
flat angles C4'-P-C4' energy: -75.694
flat angles P-C4'-P energy: -51.836
tors. eta vs tors. theta energy: -85.975
Dist. restrs. and SS energy: 2.525 (S_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: 78
Temperature: 0.964286
Total energy: -1081.555580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.555580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.685638 (E_RNA)
where:
Base-Base interactions energy: -741.505
where: short stacking energy: -297.889
Base-Backbone interact. energy: -0.731
local terms energy: -344.449887
where:
bonds (distance) C4'-P energy: -70.316
bonds (distance) P-C4' energy: -63.825
flat angles C4'-P-C4' energy: -78.085
flat angles P-C4'-P energy: -48.596
tors. eta vs tors. theta energy: -83.628
Dist. restrs. and SS energy: 5.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -1069.753556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.753556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.928045 (E_RNA)
where:
Base-Base interactions energy: -744.963
where: short stacking energy: -305.030
Base-Backbone interact. energy: 0.551
local terms energy: -327.516165
where:
bonds (distance) C4'-P energy: -60.155
bonds (distance) P-C4' energy: -60.907
flat angles C4'-P-C4' energy: -71.145
flat angles P-C4'-P energy: -44.187
tors. eta vs tors. theta energy: -91.122
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -1057.217361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.217361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.813919 (E_RNA)
where:
Base-Base interactions energy: -756.078
where: short stacking energy: -309.862
Base-Backbone interact. energy: -0.671
local terms energy: -304.065266
where:
bonds (distance) C4'-P energy: -64.235
bonds (distance) P-C4' energy: -55.022
flat angles C4'-P-C4' energy: -69.159
flat angles P-C4'-P energy: -35.516
tors. eta vs tors. theta energy: -80.134
Dist. restrs. and SS energy: 3.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -930.735166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.735166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.576008 (E_RNA)
where:
Base-Base interactions energy: -659.942
where: short stacking energy: -260.405
Base-Backbone interact. energy: -0.663
local terms energy: -275.971313
where:
bonds (distance) C4'-P energy: -54.934
bonds (distance) P-C4' energy: -46.933
flat angles C4'-P-C4' energy: -71.783
flat angles P-C4'-P energy: -37.800
tors. eta vs tors. theta energy: -64.521
Dist. restrs. and SS energy: 5.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -924.126356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.126356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.339023 (E_RNA)
where:
Base-Base interactions energy: -637.878
where: short stacking energy: -249.837
Base-Backbone interact. energy: -1.291
local terms energy: -292.169605
where:
bonds (distance) C4'-P energy: -54.721
bonds (distance) P-C4' energy: -60.249
flat angles C4'-P-C4' energy: -64.769
flat angles P-C4'-P energy: -41.816
tors. eta vs tors. theta energy: -70.615
Dist. restrs. and SS energy: 7.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -923.381972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.381972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.757020 (E_RNA)
where:
Base-Base interactions energy: -654.409
where: short stacking energy: -259.821
Base-Backbone interact. energy: -2.513
local terms energy: -276.835234
where:
bonds (distance) C4'-P energy: -54.633
bonds (distance) P-C4' energy: -37.725
flat angles C4'-P-C4' energy: -55.551
flat angles P-C4'-P energy: -55.894
tors. eta vs tors. theta energy: -73.033
Dist. restrs. and SS energy: 10.375 (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: 4
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -871.487482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.487482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.348806 (E_RNA)
where:
Base-Base interactions energy: -625.081
where: short stacking energy: -261.859
Base-Backbone interact. energy: -0.682
local terms energy: -255.747663
where:
bonds (distance) C4'-P energy: -51.979
bonds (distance) P-C4' energy: -55.690
flat angles C4'-P-C4' energy: -57.556
flat angles P-C4'-P energy: -28.919
tors. eta vs tors. theta energy: -61.604
Dist. restrs. and SS energy: 9.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1161.633167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.633167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.801856 (E_RNA)
where:
Base-Base interactions energy: -818.892
where: short stacking energy: -315.267
Base-Backbone interact. energy: -1.799
local terms energy: -344.111174
where:
bonds (distance) C4'-P energy: -68.417
bonds (distance) P-C4' energy: -71.828
flat angles C4'-P-C4' energy: -73.102
flat angles P-C4'-P energy: -46.959
tors. eta vs tors. theta energy: -83.805
Dist. restrs. and SS energy: 3.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -1104.631491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.631491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.073255 (E_RNA)
where:
Base-Base interactions energy: -784.371
where: short stacking energy: -334.183
Base-Backbone interact. energy: 1.442
local terms energy: -324.144149
where:
bonds (distance) C4'-P energy: -65.320
bonds (distance) P-C4' energy: -57.309
flat angles C4'-P-C4' energy: -73.890
flat angles P-C4'-P energy: -38.744
tors. eta vs tors. theta energy: -88.881
Dist. restrs. and SS energy: 2.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -1045.860028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.860028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.024303 (E_RNA)
where:
Base-Base interactions energy: -735.383
where: short stacking energy: -299.181
Base-Backbone interact. energy: 0.148
local terms energy: -316.789903
where:
bonds (distance) C4'-P energy: -66.782
bonds (distance) P-C4' energy: -64.225
flat angles C4'-P-C4' energy: -70.361
flat angles P-C4'-P energy: -39.414
tors. eta vs tors. theta energy: -76.008
Dist. restrs. and SS energy: 6.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -1036.358107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.358107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.873343 (E_RNA)
where:
Base-Base interactions energy: -725.060
where: short stacking energy: -289.233
Base-Backbone interact. energy: 0.323
local terms energy: -316.135582
where:
bonds (distance) C4'-P energy: -64.955
bonds (distance) P-C4' energy: -58.641
flat angles C4'-P-C4' energy: -68.802
flat angles P-C4'-P energy: -47.517
tors. eta vs tors. theta energy: -76.221
Dist. restrs. and SS energy: 4.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -955.689802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.689802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.850864 (E_RNA)
where:
Base-Base interactions energy: -682.199
where: short stacking energy: -267.338
Base-Backbone interact. energy: -1.263
local terms energy: -277.388425
where:
bonds (distance) C4'-P energy: -59.755
bonds (distance) P-C4' energy: -62.130
flat angles C4'-P-C4' energy: -58.967
flat angles P-C4'-P energy: -28.950
tors. eta vs tors. theta energy: -67.586
Dist. restrs. and SS energy: 5.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -931.445044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.445044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.146363 (E_RNA)
where:
Base-Base interactions energy: -653.481
where: short stacking energy: -262.606
Base-Backbone interact. energy: -1.455
local terms energy: -286.211015
where:
bonds (distance) C4'-P energy: -63.887
bonds (distance) P-C4' energy: -53.519
flat angles C4'-P-C4' energy: -50.777
flat angles P-C4'-P energy: -50.876
tors. eta vs tors. theta energy: -67.152
Dist. restrs. and SS energy: 9.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -881.789373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.789373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.439054 (E_RNA)
where:
Base-Base interactions energy: -644.889
where: short stacking energy: -256.331
Base-Backbone interact. energy: 1.013
local terms energy: -243.562747
where:
bonds (distance) C4'-P energy: -47.667
bonds (distance) P-C4' energy: -44.503
flat angles C4'-P-C4' energy: -56.869
flat angles P-C4'-P energy: -25.872
tors. eta vs tors. theta energy: -68.653
Dist. restrs. and SS energy: 5.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -892.940233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.940233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.997929 (E_RNA)
where:
Base-Base interactions energy: -640.505
where: short stacking energy: -255.884
Base-Backbone interact. energy: 0.186
local terms energy: -258.782761
where:
bonds (distance) C4'-P energy: -52.539
bonds (distance) P-C4' energy: -49.669
flat angles C4'-P-C4' energy: -49.365
flat angles P-C4'-P energy: -33.825
tors. eta vs tors. theta energy: -73.385
Dist. restrs. and SS energy: 5.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1126.340441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.340441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.807743 (E_RNA)
where:
Base-Base interactions energy: -810.668
where: short stacking energy: -318.144
Base-Backbone interact. energy: 3.436
local terms energy: -322.575787
where:
bonds (distance) C4'-P energy: -59.700
bonds (distance) P-C4' energy: -64.612
flat angles C4'-P-C4' energy: -72.662
flat angles P-C4'-P energy: -50.716
tors. eta vs tors. theta energy: -74.886
Dist. restrs. and SS energy: 3.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -1098.644147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.644147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.171113 (E_RNA)
where:
Base-Base interactions energy: -779.890
where: short stacking energy: -328.813
Base-Backbone interact. energy: -0.050
local terms energy: -323.230662
where:
bonds (distance) C4'-P energy: -64.320
bonds (distance) P-C4' energy: -66.965
flat angles C4'-P-C4' energy: -64.629
flat angles P-C4'-P energy: -42.987
tors. eta vs tors. theta energy: -84.328
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: 3, replica: 1
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -1035.960933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.960933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.031343 (E_RNA)
where:
Base-Base interactions energy: -748.937
where: short stacking energy: -322.837
Base-Backbone interact. energy: -0.542
local terms energy: -289.552167
where:
bonds (distance) C4'-P energy: -48.788
bonds (distance) P-C4' energy: -62.327
flat angles C4'-P-C4' energy: -62.928
flat angles P-C4'-P energy: -36.598
tors. eta vs tors. theta energy: -78.912
Dist. restrs. and SS energy: 3.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -1040.826132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.826132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.354265 (E_RNA)
where:
Base-Base interactions energy: -748.313
where: short stacking energy: -302.178
Base-Backbone interact. energy: -0.744
local terms energy: -296.297517
where:
bonds (distance) C4'-P energy: -45.005
bonds (distance) P-C4' energy: -63.783
flat angles C4'-P-C4' energy: -70.453
flat angles P-C4'-P energy: -39.066
tors. eta vs tors. theta energy: -77.990
Dist. restrs. and SS energy: 4.528 (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: 2
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -934.243762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.243762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.737327 (E_RNA)
where:
Base-Base interactions energy: -665.323
where: short stacking energy: -270.201
Base-Backbone interact. energy: -0.792
local terms energy: -278.622800
where:
bonds (distance) C4'-P energy: -55.624
bonds (distance) P-C4' energy: -67.482
flat angles C4'-P-C4' energy: -60.912
flat angles P-C4'-P energy: -33.571
tors. eta vs tors. theta energy: -61.034
Dist. restrs. and SS energy: 10.494 (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: 3
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -949.123135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.123135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.063601 (E_RNA)
where:
Base-Base interactions energy: -674.049
where: short stacking energy: -279.894
Base-Backbone interact. energy: -0.689
local terms energy: -280.325606
where:
bonds (distance) C4'-P energy: -40.064
bonds (distance) P-C4' energy: -67.375
flat angles C4'-P-C4' energy: -57.324
flat angles P-C4'-P energy: -36.026
tors. eta vs tors. theta energy: -79.537
Dist. restrs. and SS energy: 5.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -889.021963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.021963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.728619 (E_RNA)
where:
Base-Base interactions energy: -639.960
where: short stacking energy: -267.089
Base-Backbone interact. energy: -0.947
local terms energy: -258.822229
where:
bonds (distance) C4'-P energy: -42.153
bonds (distance) P-C4' energy: -60.514
flat angles C4'-P-C4' energy: -58.091
flat angles P-C4'-P energy: -33.253
tors. eta vs tors. theta energy: -64.811
Dist. restrs. and SS energy: 10.707 (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: 4
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -845.021961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.021961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.422890 (E_RNA)
where:
Base-Base interactions energy: -594.743
where: short stacking energy: -245.578
Base-Backbone interact. energy: -0.610
local terms energy: -262.085551
where:
bonds (distance) C4'-P energy: -53.428
bonds (distance) P-C4' energy: -51.459
flat angles C4'-P-C4' energy: -57.754
flat angles P-C4'-P energy: -29.402
tors. eta vs tors. theta energy: -70.043
Dist. restrs. and SS energy: 9.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.015 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1143.717415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.717415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.576619 (E_RNA)
where:
Base-Base interactions energy: -811.505
where: short stacking energy: -316.081
Base-Backbone interact. energy: -1.160
local terms energy: -333.911836
where:
bonds (distance) C4'-P energy: -63.123
bonds (distance) P-C4' energy: -64.108
flat angles C4'-P-C4' energy: -75.509
flat angles P-C4'-P energy: -53.606
tors. eta vs tors. theta energy: -77.566
Dist. restrs. and SS energy: 2.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -1099.282694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.282694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.620459 (E_RNA)
where:
Base-Base interactions energy: -780.791
where: short stacking energy: -332.283
Base-Backbone interact. energy: -2.401
local terms energy: -320.427531
where:
bonds (distance) C4'-P energy: -56.280
bonds (distance) P-C4' energy: -63.135
flat angles C4'-P-C4' energy: -68.998
flat angles P-C4'-P energy: -46.293
tors. eta vs tors. theta energy: -85.721
Dist. restrs. and SS energy: 4.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -1043.635249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.635249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.458423 (E_RNA)
where:
Base-Base interactions energy: -751.509
where: short stacking energy: -296.308
Base-Backbone interact. energy: -0.005
local terms energy: -293.944754
where:
bonds (distance) C4'-P energy: -59.046
bonds (distance) P-C4' energy: -67.285
flat angles C4'-P-C4' energy: -61.495
flat angles P-C4'-P energy: -28.296
tors. eta vs tors. theta energy: -77.822
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -1020.626248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.626248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.550632 (E_RNA)
where:
Base-Base interactions energy: -713.675
where: short stacking energy: -292.582
Base-Backbone interact. energy: -0.718
local terms energy: -310.158210
where:
bonds (distance) C4'-P energy: -61.376
bonds (distance) P-C4' energy: -60.821
flat angles C4'-P-C4' energy: -66.393
flat angles P-C4'-P energy: -40.992
tors. eta vs tors. theta energy: -80.576
Dist. restrs. and SS energy: 3.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -928.617815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.617815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.706004 (E_RNA)
where:
Base-Base interactions energy: -657.753
where: short stacking energy: -261.215
Base-Backbone interact. energy: -0.577
local terms energy: -278.375954
where:
bonds (distance) C4'-P energy: -52.659
bonds (distance) P-C4' energy: -59.901
flat angles C4'-P-C4' energy: -60.746
flat angles P-C4'-P energy: -35.318
tors. eta vs tors. theta energy: -69.752
Dist. restrs. and SS energy: 8.088 (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: 3
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -942.689533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.689533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.088301 (E_RNA)
where:
Base-Base interactions energy: -644.451
where: short stacking energy: -261.936
Base-Backbone interact. energy: -0.008
local terms energy: -303.628865
where:
bonds (distance) C4'-P energy: -70.179
bonds (distance) P-C4' energy: -58.913
flat angles C4'-P-C4' energy: -58.525
flat angles P-C4'-P energy: -37.728
tors. eta vs tors. theta energy: -78.285
Dist. restrs. and SS energy: 5.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -891.078184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.078184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.843281 (E_RNA)
where:
Base-Base interactions energy: -641.011
where: short stacking energy: -257.323
Base-Backbone interact. energy: 4.536
local terms energy: -257.369009
where:
bonds (distance) C4'-P energy: -49.981
bonds (distance) P-C4' energy: -52.206
flat angles C4'-P-C4' energy: -61.237
flat angles P-C4'-P energy: -33.436
tors. eta vs tors. theta energy: -60.509
Dist. restrs. and SS energy: 2.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -828.822776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.822776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.917505 (E_RNA)
where:
Base-Base interactions energy: -573.492
where: short stacking energy: -227.774
Base-Backbone interact. energy: 0.368
local terms energy: -263.563901
where:
bonds (distance) C4'-P energy: -55.218
bonds (distance) P-C4' energy: -53.105
flat angles C4'-P-C4' energy: -48.271
flat angles P-C4'-P energy: -42.926
tors. eta vs tors. theta energy: -64.044
Dist. restrs. and SS energy: 6.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -1152.855531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.855531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.619068 (E_RNA)
where:
Base-Base interactions energy: -819.848
where: short stacking energy: -322.235
Base-Backbone interact. energy: 0.468
local terms energy: -336.238439
where:
bonds (distance) C4'-P energy: -61.917
bonds (distance) P-C4' energy: -70.340
flat angles C4'-P-C4' energy: -72.810
flat angles P-C4'-P energy: -51.906
tors. eta vs tors. theta energy: -79.265
Dist. restrs. and SS energy: 2.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -1120.652682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.652682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.112708 (E_RNA)
where:
Base-Base interactions energy: -795.888
where: short stacking energy: -321.390
Base-Backbone interact. energy: -1.488
local terms energy: -324.737387
where:
bonds (distance) C4'-P energy: -72.627
bonds (distance) P-C4' energy: -47.339
flat angles C4'-P-C4' energy: -66.881
flat angles P-C4'-P energy: -54.251
tors. eta vs tors. theta energy: -83.640
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -1066.481616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.481616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.258343 (E_RNA)
where:
Base-Base interactions energy: -752.873
where: short stacking energy: -299.121
Base-Backbone interact. energy: -1.826
local terms energy: -315.559832
where:
bonds (distance) C4'-P energy: -63.535
bonds (distance) P-C4' energy: -56.734
flat angles C4'-P-C4' energy: -63.169
flat angles P-C4'-P energy: -50.919
tors. eta vs tors. theta energy: -81.203
Dist. restrs. and SS energy: 3.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -1020.953847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.953847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.477461 (E_RNA)
where:
Base-Base interactions energy: -733.755
where: short stacking energy: -292.239
Base-Backbone interact. energy: -3.822
local terms energy: -286.900373
where:
bonds (distance) C4'-P energy: -46.085
bonds (distance) P-C4' energy: -58.378
flat angles C4'-P-C4' energy: -68.124
flat angles P-C4'-P energy: -40.459
tors. eta vs tors. theta energy: -73.854
Dist. restrs. and SS energy: 3.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -934.937105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.937105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.949471 (E_RNA)
where:
Base-Base interactions energy: -665.321
where: short stacking energy: -268.339
Base-Backbone interact. energy: -1.339
local terms energy: -278.289540
where:
bonds (distance) C4'-P energy: -43.175
bonds (distance) P-C4' energy: -50.236
flat angles C4'-P-C4' energy: -72.603
flat angles P-C4'-P energy: -38.481
tors. eta vs tors. theta energy: -73.794
Dist. restrs. and SS energy: 10.012 (S_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: 82
Temperature: 1.221429
Total energy: -945.295777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.295777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.831872 (E_RNA)
where:
Base-Base interactions energy: -668.472
where: short stacking energy: -272.910
Base-Backbone interact. energy: -2.788
local terms energy: -279.572324
where:
bonds (distance) C4'-P energy: -53.752
bonds (distance) P-C4' energy: -47.333
flat angles C4'-P-C4' energy: -62.066
flat angles P-C4'-P energy: -42.364
tors. eta vs tors. theta energy: -74.057
Dist. restrs. and SS energy: 5.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -902.969810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.969810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.194333 (E_RNA)
where:
Base-Base interactions energy: -649.138
where: short stacking energy: -268.712
Base-Backbone interact. energy: -0.279
local terms energy: -260.777248
where:
bonds (distance) C4'-P energy: -53.949
bonds (distance) P-C4' energy: -47.092
flat angles C4'-P-C4' energy: -57.223
flat angles P-C4'-P energy: -33.758
tors. eta vs tors. theta energy: -68.755
Dist. restrs. and SS energy: 7.225 (S_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: 1.350000
Total energy: -844.454018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.454018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.733856 (E_RNA)
where:
Base-Base interactions energy: -616.185
where: short stacking energy: -248.134
Base-Backbone interact. energy: -0.714
local terms energy: -234.334792
where:
bonds (distance) C4'-P energy: -37.386
bonds (distance) P-C4' energy: -37.888
flat angles C4'-P-C4' energy: -55.861
flat angles P-C4'-P energy: -34.442
tors. eta vs tors. theta energy: -68.759
Dist. restrs. and SS energy: 6.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -1137.204256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.204256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.769769 (E_RNA)
where:
Base-Base interactions energy: -805.303
where: short stacking energy: -323.807
Base-Backbone interact. energy: -1.661
local terms energy: -332.805766
where:
bonds (distance) C4'-P energy: -71.673
bonds (distance) P-C4' energy: -58.274
flat angles C4'-P-C4' energy: -74.907
flat angles P-C4'-P energy: -45.624
tors. eta vs tors. theta energy: -82.328
Dist. restrs. and SS energy: 2.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -1118.506343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.506343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.338348 (E_RNA)
where:
Base-Base interactions energy: -797.103
where: short stacking energy: -326.231
Base-Backbone interact. energy: -3.284
local terms energy: -322.951348
where:
bonds (distance) C4'-P energy: -55.797
bonds (distance) P-C4' energy: -69.593
flat angles C4'-P-C4' energy: -67.831
flat angles P-C4'-P energy: -47.606
tors. eta vs tors. theta energy: -82.124
Dist. restrs. and SS energy: 4.832 (S_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: 1.028571
Total energy: -1090.091499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.091499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.824370 (E_RNA)
where:
Base-Base interactions energy: -781.210
where: short stacking energy: -325.103
Base-Backbone interact. energy: -1.525
local terms energy: -312.089278
where:
bonds (distance) C4'-P energy: -54.997
bonds (distance) P-C4' energy: -64.273
flat angles C4'-P-C4' energy: -54.171
flat angles P-C4'-P energy: -49.773
tors. eta vs tors. theta energy: -88.876
Dist. restrs. and SS energy: 4.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -987.113122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.113122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.465955 (E_RNA)
where:
Base-Base interactions energy: -689.873
where: short stacking energy: -275.040
Base-Backbone interact. energy: -0.683
local terms energy: -299.909542
where:
bonds (distance) C4'-P energy: -55.406
bonds (distance) P-C4' energy: -55.750
flat angles C4'-P-C4' energy: -71.420
flat angles P-C4'-P energy: -36.301
tors. eta vs tors. theta energy: -81.032
Dist. restrs. and SS energy: 3.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -945.359366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.359366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.331317 (E_RNA)
where:
Base-Base interactions energy: -668.526
where: short stacking energy: -266.075
Base-Backbone interact. energy: 2.637
local terms energy: -289.441863
where:
bonds (distance) C4'-P energy: -52.548
bonds (distance) P-C4' energy: -66.265
flat angles C4'-P-C4' energy: -65.122
flat angles P-C4'-P energy: -35.017
tors. eta vs tors. theta energy: -70.490
Dist. restrs. and SS energy: 9.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -927.440596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.440596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.932542 (E_RNA)
where:
Base-Base interactions energy: -658.004
where: short stacking energy: -248.179
Base-Backbone interact. energy: -1.354
local terms energy: -271.620773
where:
bonds (distance) C4'-P energy: -60.788
bonds (distance) P-C4' energy: -50.750
flat angles C4'-P-C4' energy: -59.810
flat angles P-C4'-P energy: -32.110
tors. eta vs tors. theta energy: -68.162
Dist. restrs. and SS energy: 3.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -894.564216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.564216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.440783 (E_RNA)
where:
Base-Base interactions energy: -654.292
where: short stacking energy: -260.022
Base-Backbone interact. energy: 2.432
local terms energy: -252.580928
where:
bonds (distance) C4'-P energy: -42.855
bonds (distance) P-C4' energy: -51.099
flat angles C4'-P-C4' energy: -52.730
flat angles P-C4'-P energy: -39.154
tors. eta vs tors. theta energy: -66.744
Dist. restrs. and SS energy: 9.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -860.017081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.017081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.149228 (E_RNA)
where:
Base-Base interactions energy: -599.515
where: short stacking energy: -242.286
Base-Backbone interact. energy: -0.405
local terms energy: -267.619317
where:
bonds (distance) C4'-P energy: -45.340
bonds (distance) P-C4' energy: -55.273
flat angles C4'-P-C4' energy: -58.852
flat angles P-C4'-P energy: -42.588
tors. eta vs tors. theta energy: -65.567
Dist. restrs. and SS energy: 6.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1138.684506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.684506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.971078 (E_RNA)
where:
Base-Base interactions energy: -784.746
where: short stacking energy: -318.443
Base-Backbone interact. energy: -0.482
local terms energy: -356.742444
where:
bonds (distance) C4'-P energy: -71.781
bonds (distance) P-C4' energy: -73.362
flat angles C4'-P-C4' energy: -75.252
flat angles P-C4'-P energy: -49.800
tors. eta vs tors. theta energy: -86.549
Dist. restrs. and SS energy: 3.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -1119.637738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.637738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.531229 (E_RNA)
where:
Base-Base interactions energy: -796.497
where: short stacking energy: -311.833
Base-Backbone interact. energy: -1.089
local terms energy: -325.945140
where:
bonds (distance) C4'-P energy: -59.417
bonds (distance) P-C4' energy: -63.643
flat angles C4'-P-C4' energy: -75.837
flat angles P-C4'-P energy: -44.001
tors. eta vs tors. theta energy: -83.046
Dist. restrs. and SS energy: 3.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -1075.458215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.458215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.329167 (E_RNA)
where:
Base-Base interactions energy: -757.500
where: short stacking energy: -295.697
Base-Backbone interact. energy: -1.785
local terms energy: -320.043823
where:
bonds (distance) C4'-P energy: -56.610
bonds (distance) P-C4' energy: -70.023
flat angles C4'-P-C4' energy: -65.067
flat angles P-C4'-P energy: -48.664
tors. eta vs tors. theta energy: -79.680
Dist. restrs. and SS energy: 3.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -993.228536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.228536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.942437 (E_RNA)
where:
Base-Base interactions energy: -694.987
where: short stacking energy: -274.740
Base-Backbone interact. energy: -1.233
local terms energy: -299.722213
where:
bonds (distance) C4'-P energy: -54.250
bonds (distance) P-C4' energy: -52.164
flat angles C4'-P-C4' energy: -71.860
flat angles P-C4'-P energy: -41.334
tors. eta vs tors. theta energy: -80.114
Dist. restrs. and SS energy: 2.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -985.528561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.528561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.566023 (E_RNA)
where:
Base-Base interactions energy: -697.300
where: short stacking energy: -286.968
Base-Backbone interact. energy: -0.587
local terms energy: -299.679146
where:
bonds (distance) C4'-P energy: -59.182
bonds (distance) P-C4' energy: -64.461
flat angles C4'-P-C4' energy: -70.893
flat angles P-C4'-P energy: -31.322
tors. eta vs tors. theta energy: -73.823
Dist. restrs. and SS energy: 12.037 (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: 3
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -940.575055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.575055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.387026 (E_RNA)
where:
Base-Base interactions energy: -682.422
where: short stacking energy: -260.538
Base-Backbone interact. energy: -0.468
local terms energy: -263.496981
where:
bonds (distance) C4'-P energy: -53.223
bonds (distance) P-C4' energy: -59.026
flat angles C4'-P-C4' energy: -57.010
flat angles P-C4'-P energy: -28.125
tors. eta vs tors. theta energy: -66.113
Dist. restrs. and SS energy: 5.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -880.262935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.262935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.638527 (E_RNA)
where:
Base-Base interactions energy: -619.152
where: short stacking energy: -252.127
Base-Backbone interact. energy: -0.030
local terms energy: -268.456018
where:
bonds (distance) C4'-P energy: -59.132
bonds (distance) P-C4' energy: -54.141
flat angles C4'-P-C4' energy: -57.586
flat angles P-C4'-P energy: -35.447
tors. eta vs tors. theta energy: -62.150
Dist. restrs. and SS energy: 7.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -831.653706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.653706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.750295 (E_RNA)
where:
Base-Base interactions energy: -586.999
where: short stacking energy: -237.537
Base-Backbone interact. energy: -1.973
local terms energy: -249.802566
where:
bonds (distance) C4'-P energy: -55.770
bonds (distance) P-C4' energy: -61.408
flat angles C4'-P-C4' energy: -46.640
flat angles P-C4'-P energy: -24.993
tors. eta vs tors. theta energy: -60.992
Dist. restrs. and SS energy: 7.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -1141.890623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.890623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.894088 (E_RNA)
where:
Base-Base interactions energy: -786.779
where: short stacking energy: -324.200
Base-Backbone interact. energy: -1.082
local terms energy: -357.032634
where:
bonds (distance) C4'-P energy: -63.787
bonds (distance) P-C4' energy: -64.843
flat angles C4'-P-C4' energy: -74.216
flat angles P-C4'-P energy: -55.342
tors. eta vs tors. theta energy: -98.844
Dist. restrs. and SS energy: 3.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -1109.412646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.412646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.374222 (E_RNA)
where:
Base-Base interactions energy: -784.756
where: short stacking energy: -312.747
Base-Backbone interact. energy: -2.050
local terms energy: -326.568919
where:
bonds (distance) C4'-P energy: -63.214
bonds (distance) P-C4' energy: -65.282
flat angles C4'-P-C4' energy: -74.289
flat angles P-C4'-P energy: -41.167
tors. eta vs tors. theta energy: -82.617
Dist. restrs. and SS energy: 3.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -1073.298604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.298604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.154112 (E_RNA)
where:
Base-Base interactions energy: -759.176
where: short stacking energy: -307.427
Base-Backbone interact. energy: 1.763
local terms energy: -319.741827
where:
bonds (distance) C4'-P energy: -60.800
bonds (distance) P-C4' energy: -66.813
flat angles C4'-P-C4' energy: -61.311
flat angles P-C4'-P energy: -49.349
tors. eta vs tors. theta energy: -81.470
Dist. restrs. and SS energy: 3.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -1026.668294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.668294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.195322 (E_RNA)
where:
Base-Base interactions energy: -735.897
where: short stacking energy: -295.628
Base-Backbone interact. energy: -0.576
local terms energy: -295.722669
where:
bonds (distance) C4'-P energy: -55.407
bonds (distance) P-C4' energy: -64.600
flat angles C4'-P-C4' energy: -66.227
flat angles P-C4'-P energy: -33.333
tors. eta vs tors. theta energy: -76.155
Dist. restrs. and SS energy: 5.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -972.609819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.609819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.452909 (E_RNA)
where:
Base-Base interactions energy: -706.989
where: short stacking energy: -279.196
Base-Backbone interact. energy: 0.346
local terms energy: -276.809744
where:
bonds (distance) C4'-P energy: -54.996
bonds (distance) P-C4' energy: -58.754
flat angles C4'-P-C4' energy: -62.355
flat angles P-C4'-P energy: -28.186
tors. eta vs tors. theta energy: -72.518
Dist. restrs. and SS energy: 10.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -952.628294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.628294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.475521 (E_RNA)
where:
Base-Base interactions energy: -671.036
where: short stacking energy: -260.219
Base-Backbone interact. energy: -1.925
local terms energy: -287.515179
where:
bonds (distance) C4'-P energy: -69.809
bonds (distance) P-C4' energy: -49.874
flat angles C4'-P-C4' energy: -54.131
flat angles P-C4'-P energy: -37.797
tors. eta vs tors. theta energy: -75.905
Dist. restrs. and SS energy: 7.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -882.497106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.497106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.909705 (E_RNA)
where:
Base-Base interactions energy: -628.848
where: short stacking energy: -242.385
Base-Backbone interact. energy: -0.462
local terms energy: -260.599141
where:
bonds (distance) C4'-P energy: -72.097
bonds (distance) P-C4' energy: -43.074
flat angles C4'-P-C4' energy: -61.145
flat angles P-C4'-P energy: -26.748
tors. eta vs tors. theta energy: -57.535
Dist. restrs. and SS energy: 7.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -842.849715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.849715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.600485 (E_RNA)
where:
Base-Base interactions energy: -582.477
where: short stacking energy: -233.085
Base-Backbone interact. energy: -0.151
local terms energy: -267.972993
where:
bonds (distance) C4'-P energy: -67.621
bonds (distance) P-C4' energy: -59.515
flat angles C4'-P-C4' energy: -57.296
flat angles P-C4'-P energy: -24.801
tors. eta vs tors. theta energy: -58.740
Dist. restrs. and SS energy: 7.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1170.145020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.145020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.106933 (E_RNA)
where:
Base-Base interactions energy: -824.721
where: short stacking energy: -338.151
Base-Backbone interact. energy: -1.195
local terms energy: -345.191218
where:
bonds (distance) C4'-P energy: -69.228
bonds (distance) P-C4' energy: -64.695
flat angles C4'-P-C4' energy: -67.476
flat angles P-C4'-P energy: -42.785
tors. eta vs tors. theta energy: -101.007
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: 2, replica: 5
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -1129.718242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.718242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.354333 (E_RNA)
where:
Base-Base interactions energy: -779.943
where: short stacking energy: -306.012
Base-Backbone interact. energy: 0.503
local terms energy: -352.914128
where:
bonds (distance) C4'-P energy: -63.566
bonds (distance) P-C4' energy: -73.418
flat angles C4'-P-C4' energy: -77.330
flat angles P-C4'-P energy: -54.528
tors. eta vs tors. theta energy: -84.072
Dist. restrs. and SS energy: 2.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -1085.748104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.748104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.042399 (E_RNA)
where:
Base-Base interactions energy: -778.398
where: short stacking energy: -328.638
Base-Backbone interact. energy: 0.534
local terms energy: -312.525675
where:
bonds (distance) C4'-P energy: -63.475
bonds (distance) P-C4' energy: -60.483
flat angles C4'-P-C4' energy: -58.420
flat angles P-C4'-P energy: -45.847
tors. eta vs tors. theta energy: -84.301
Dist. restrs. and SS energy: 4.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -1025.973753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.973753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.506966 (E_RNA)
where:
Base-Base interactions energy: -719.645
where: short stacking energy: -298.621
Base-Backbone interact. energy: -0.442
local terms energy: -311.420228
where:
bonds (distance) C4'-P energy: -62.908
bonds (distance) P-C4' energy: -59.561
flat angles C4'-P-C4' energy: -68.707
flat angles P-C4'-P energy: -48.413
tors. eta vs tors. theta energy: -71.831
Dist. restrs. and SS energy: 5.533 (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: 3
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -957.217975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.217975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.331786 (E_RNA)
where:
Base-Base interactions energy: -662.077
where: short stacking energy: -268.788
Base-Backbone interact. energy: -2.156
local terms energy: -297.097905
where:
bonds (distance) C4'-P energy: -48.814
bonds (distance) P-C4' energy: -60.335
flat angles C4'-P-C4' energy: -69.205
flat angles P-C4'-P energy: -43.048
tors. eta vs tors. theta energy: -75.697
Dist. restrs. and SS energy: 4.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -948.303685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.303685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.079747 (E_RNA)
where:
Base-Base interactions energy: -678.032
where: short stacking energy: -269.439
Base-Backbone interact. energy: -0.744
local terms energy: -278.304007
where:
bonds (distance) C4'-P energy: -52.811
bonds (distance) P-C4' energy: -56.343
flat angles C4'-P-C4' energy: -67.650
flat angles P-C4'-P energy: -38.765
tors. eta vs tors. theta energy: -62.735
Dist. restrs. and SS energy: 8.776 (S_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: 86
Temperature: 1.285714
Total energy: -859.413602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.413602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.484236 (E_RNA)
where:
Base-Base interactions energy: -603.233
where: short stacking energy: -235.112
Base-Backbone interact. energy: -3.344
local terms energy: -263.907334
where:
bonds (distance) C4'-P energy: -49.314
bonds (distance) P-C4' energy: -53.099
flat angles C4'-P-C4' energy: -56.686
flat angles P-C4'-P energy: -37.256
tors. eta vs tors. theta energy: -67.551
Dist. restrs. and SS energy: 11.071 (S_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: 86
Temperature: 1.350000
Total energy: -833.553400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.553400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.178831 (E_RNA)
where:
Base-Base interactions energy: -585.173
where: short stacking energy: -224.590
Base-Backbone interact. energy: -1.362
local terms energy: -257.186108
where:
bonds (distance) C4'-P energy: -55.578
bonds (distance) P-C4' energy: -55.208
flat angles C4'-P-C4' energy: -63.888
flat angles P-C4'-P energy: -28.934
tors. eta vs tors. theta energy: -53.578
Dist. restrs. and SS energy: 8.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1179.916665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.916665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.740482 (E_RNA)
where:
Base-Base interactions energy: -830.882
where: short stacking energy: -356.731
Base-Backbone interact. energy: 0.165
local terms energy: -351.023071
where:
bonds (distance) C4'-P energy: -63.048
bonds (distance) P-C4' energy: -71.349
flat angles C4'-P-C4' energy: -71.043
flat angles P-C4'-P energy: -48.437
tors. eta vs tors. theta energy: -97.146
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -1103.456314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.456314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.321751 (E_RNA)
where:
Base-Base interactions energy: -769.627
where: short stacking energy: -300.608
Base-Backbone interact. energy: -2.591
local terms energy: -335.104044
where:
bonds (distance) C4'-P energy: -69.041
bonds (distance) P-C4' energy: -68.397
flat angles C4'-P-C4' energy: -72.397
flat angles P-C4'-P energy: -45.561
tors. eta vs tors. theta energy: -79.709
Dist. restrs. and SS energy: 3.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -1084.124911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.124911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.950445 (E_RNA)
where:
Base-Base interactions energy: -774.663
where: short stacking energy: -305.091
Base-Backbone interact. energy: -0.548
local terms energy: -314.630634
where:
bonds (distance) C4'-P energy: -61.122
bonds (distance) P-C4' energy: -63.451
flat angles C4'-P-C4' energy: -65.859
flat angles P-C4'-P energy: -39.684
tors. eta vs tors. theta energy: -84.515
Dist. restrs. and SS energy: 3.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -980.872099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.872099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.523330 (E_RNA)
where:
Base-Base interactions energy: -687.873
where: short stacking energy: -286.007
Base-Backbone interact. energy: -0.132
local terms energy: -295.518302
where:
bonds (distance) C4'-P energy: -52.849
bonds (distance) P-C4' energy: -69.726
flat angles C4'-P-C4' energy: -61.802
flat angles P-C4'-P energy: -41.455
tors. eta vs tors. theta energy: -69.687
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -970.274592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.274592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.189277 (E_RNA)
where:
Base-Base interactions energy: -682.331
where: short stacking energy: -285.604
Base-Backbone interact. energy: -2.725
local terms energy: -290.133664
where:
bonds (distance) C4'-P energy: -66.825
bonds (distance) P-C4' energy: -63.201
flat angles C4'-P-C4' energy: -50.426
flat angles P-C4'-P energy: -33.104
tors. eta vs tors. theta energy: -76.578
Dist. restrs. and SS energy: 4.915 (S_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: 87
Temperature: 1.221429
Total energy: -906.573497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.573497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.350486 (E_RNA)
where:
Base-Base interactions energy: -642.389
where: short stacking energy: -260.817
Base-Backbone interact. energy: -0.386
local terms energy: -275.576138
where:
bonds (distance) C4'-P energy: -50.508
bonds (distance) P-C4' energy: -65.113
flat angles C4'-P-C4' energy: -57.699
flat angles P-C4'-P energy: -35.570
tors. eta vs tors. theta energy: -66.686
Dist. restrs. and SS energy: 11.777 (S_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: 87
Temperature: 1.285714
Total energy: -884.259391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.259391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.358300 (E_RNA)
where:
Base-Base interactions energy: -629.119
where: short stacking energy: -251.719
Base-Backbone interact. energy: -0.765
local terms energy: -261.474862
where:
bonds (distance) C4'-P energy: -55.592
bonds (distance) P-C4' energy: -46.148
flat angles C4'-P-C4' energy: -65.335
flat angles P-C4'-P energy: -36.936
tors. eta vs tors. theta energy: -57.464
Dist. restrs. and SS energy: 7.099 (S_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: 1.350000
Total energy: -851.741321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.741321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.020461 (E_RNA)
where:
Base-Base interactions energy: -610.162
where: short stacking energy: -241.639
Base-Backbone interact. energy: 0.865
local terms energy: -249.764370
where:
bonds (distance) C4'-P energy: -49.305
bonds (distance) P-C4' energy: -31.795
flat angles C4'-P-C4' energy: -62.248
flat angles P-C4'-P energy: -34.641
tors. eta vs tors. theta energy: -71.775
Dist. restrs. and SS energy: 6.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1182.099538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.099538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.849823 (E_RNA)
where:
Base-Base interactions energy: -829.500
where: short stacking energy: -347.708
Base-Backbone interact. energy: -0.636
local terms energy: -353.714272
where:
bonds (distance) C4'-P energy: -60.138
bonds (distance) P-C4' energy: -66.437
flat angles C4'-P-C4' energy: -73.915
flat angles P-C4'-P energy: -49.201
tors. eta vs tors. theta energy: -104.024
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -1116.435821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.435821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.344402 (E_RNA)
where:
Base-Base interactions energy: -798.285
where: short stacking energy: -313.216
Base-Backbone interact. energy: 5.630
local terms energy: -327.689983
where:
bonds (distance) C4'-P energy: -64.462
bonds (distance) P-C4' energy: -58.241
flat angles C4'-P-C4' energy: -69.290
flat angles P-C4'-P energy: -48.392
tors. eta vs tors. theta energy: -87.304
Dist. restrs. and SS energy: 3.909 (S_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: 88
Temperature: 1.028571
Total energy: -1085.137097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.137097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.653362 (E_RNA)
where:
Base-Base interactions energy: -784.200
where: short stacking energy: -309.583
Base-Backbone interact. energy: -0.417
local terms energy: -305.036306
where:
bonds (distance) C4'-P energy: -52.895
bonds (distance) P-C4' energy: -64.317
flat angles C4'-P-C4' energy: -64.204
flat angles P-C4'-P energy: -43.899
tors. eta vs tors. theta energy: -79.721
Dist. restrs. and SS energy: 4.516 (S_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: 88
Temperature: 1.092857
Total energy: -1024.964603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.964603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.445197 (E_RNA)
where:
Base-Base interactions energy: -713.272
where: short stacking energy: -295.415
Base-Backbone interact. energy: -1.679
local terms energy: -315.128763
where:
bonds (distance) C4'-P energy: -61.364
bonds (distance) P-C4' energy: -60.961
flat angles C4'-P-C4' energy: -68.826
flat angles P-C4'-P energy: -47.355
tors. eta vs tors. theta energy: -76.623
Dist. restrs. and SS energy: 4.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -997.707148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.707148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.473431 (E_RNA)
where:
Base-Base interactions energy: -700.762
where: short stacking energy: -288.550
Base-Backbone interact. energy: -0.083
local terms energy: -301.628259
where:
bonds (distance) C4'-P energy: -56.050
bonds (distance) P-C4' energy: -57.914
flat angles C4'-P-C4' energy: -59.930
flat angles P-C4'-P energy: -43.277
tors. eta vs tors. theta energy: -84.457
Dist. restrs. and SS energy: 4.766 (S_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: 88
Temperature: 1.221429
Total energy: -920.643462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.643462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.727864 (E_RNA)
where:
Base-Base interactions energy: -664.320
where: short stacking energy: -253.684
Base-Backbone interact. energy: 1.764
local terms energy: -270.172112
where:
bonds (distance) C4'-P energy: -52.118
bonds (distance) P-C4' energy: -56.314
flat angles C4'-P-C4' energy: -64.306
flat angles P-C4'-P energy: -33.546
tors. eta vs tors. theta energy: -63.888
Dist. restrs. and SS energy: 12.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -869.282490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.282490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.177212 (E_RNA)
where:
Base-Base interactions energy: -610.997
where: short stacking energy: -241.135
Base-Backbone interact. energy: 2.348
local terms energy: -270.527460
where:
bonds (distance) C4'-P energy: -60.322
bonds (distance) P-C4' energy: -52.957
flat angles C4'-P-C4' energy: -60.278
flat angles P-C4'-P energy: -39.175
tors. eta vs tors. theta energy: -57.795
Dist. restrs. and SS energy: 9.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -847.652261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.652261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.714090 (E_RNA)
where:
Base-Base interactions energy: -620.032
where: short stacking energy: -240.714
Base-Backbone interact. energy: -0.863
local terms energy: -230.819278
where:
bonds (distance) C4'-P energy: -35.210
bonds (distance) P-C4' energy: -40.190
flat angles C4'-P-C4' energy: -63.067
flat angles P-C4'-P energy: -41.948
tors. eta vs tors. theta energy: -50.405
Dist. restrs. and SS energy: 4.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1184.937787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.937787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.605352 (E_RNA)
where:
Base-Base interactions energy: -825.713
where: short stacking energy: -332.280
Base-Backbone interact. energy: 0.247
local terms energy: -361.139860
where:
bonds (distance) C4'-P energy: -68.486
bonds (distance) P-C4' energy: -71.834
flat angles C4'-P-C4' energy: -76.551
flat angles P-C4'-P energy: -46.273
tors. eta vs tors. theta energy: -97.997
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -1086.585583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.585583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.143629 (E_RNA)
where:
Base-Base interactions energy: -763.254
where: short stacking energy: -292.057
Base-Backbone interact. energy: -3.055
local terms energy: -323.834532
where:
bonds (distance) C4'-P energy: -60.124
bonds (distance) P-C4' energy: -59.423
flat angles C4'-P-C4' energy: -71.857
flat angles P-C4'-P energy: -48.890
tors. eta vs tors. theta energy: -83.540
Dist. restrs. and SS energy: 3.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -1099.268402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.268402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.826112 (E_RNA)
where:
Base-Base interactions energy: -796.999
where: short stacking energy: -298.165
Base-Backbone interact. energy: 1.660
local terms energy: -308.487807
where:
bonds (distance) C4'-P energy: -60.052
bonds (distance) P-C4' energy: -58.286
flat angles C4'-P-C4' energy: -68.057
flat angles P-C4'-P energy: -37.796
tors. eta vs tors. theta energy: -84.297
Dist. restrs. and SS energy: 4.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -997.386152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.386152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.778001 (E_RNA)
where:
Base-Base interactions energy: -687.176
where: short stacking energy: -276.555
Base-Backbone interact. energy: -0.092
local terms energy: -312.510292
where:
bonds (distance) C4'-P energy: -60.243
bonds (distance) P-C4' energy: -59.239
flat angles C4'-P-C4' energy: -67.307
flat angles P-C4'-P energy: -48.370
tors. eta vs tors. theta energy: -77.352
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -964.870947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.870947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.321617 (E_RNA)
where:
Base-Base interactions energy: -694.070
where: short stacking energy: -285.173
Base-Backbone interact. energy: -1.679
local terms energy: -273.572777
where:
bonds (distance) C4'-P energy: -57.421
bonds (distance) P-C4' energy: -44.177
flat angles C4'-P-C4' energy: -47.577
flat angles P-C4'-P energy: -46.074
tors. eta vs tors. theta energy: -78.325
Dist. restrs. and SS energy: 4.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -920.190253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.190253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.677507 (E_RNA)
where:
Base-Base interactions energy: -640.056
where: short stacking energy: -278.110
Base-Backbone interact. energy: -0.210
local terms energy: -286.411712
where:
bonds (distance) C4'-P energy: -52.985
bonds (distance) P-C4' energy: -54.782
flat angles C4'-P-C4' energy: -63.031
flat angles P-C4'-P energy: -44.127
tors. eta vs tors. theta energy: -71.487
Dist. restrs. and SS energy: 6.487 (S_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: 89
Temperature: 1.285714
Total energy: -877.637349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.637349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.736930 (E_RNA)
where:
Base-Base interactions energy: -614.520
where: short stacking energy: -244.081
Base-Backbone interact. energy: 1.127
local terms energy: -276.343494
where:
bonds (distance) C4'-P energy: -62.327
bonds (distance) P-C4' energy: -60.764
flat angles C4'-P-C4' energy: -64.522
flat angles P-C4'-P energy: -27.234
tors. eta vs tors. theta energy: -61.496
Dist. restrs. and SS energy: 12.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -853.267360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.267360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.404273 (E_RNA)
where:
Base-Base interactions energy: -623.357
where: short stacking energy: -242.485
Base-Backbone interact. energy: 1.490
local terms energy: -238.536935
where:
bonds (distance) C4'-P energy: -59.844
bonds (distance) P-C4' energy: -50.879
flat angles C4'-P-C4' energy: -48.698
flat angles P-C4'-P energy: -28.737
tors. eta vs tors. theta energy: -50.379
Dist. restrs. and SS energy: 7.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1181.946436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.946436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.550762 (E_RNA)
where:
Base-Base interactions energy: -819.493
where: short stacking energy: -339.070
Base-Backbone interact. energy: -1.481
local terms energy: -363.577400
where:
bonds (distance) C4'-P energy: -61.804
bonds (distance) P-C4' energy: -68.851
flat angles C4'-P-C4' energy: -77.035
flat angles P-C4'-P energy: -57.816
tors. eta vs tors. theta energy: -98.071
Dist. restrs. and SS energy: 2.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -1115.524747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.524747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.564587 (E_RNA)
where:
Base-Base interactions energy: -787.391
where: short stacking energy: -321.871
Base-Backbone interact. energy: -1.005
local terms energy: -330.167955
where:
bonds (distance) C4'-P energy: -63.626
bonds (distance) P-C4' energy: -58.012
flat angles C4'-P-C4' energy: -64.827
flat angles P-C4'-P energy: -59.118
tors. eta vs tors. theta energy: -84.585
Dist. restrs. and SS energy: 3.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -1085.874816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.874816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.870295 (E_RNA)
where:
Base-Base interactions energy: -767.206
where: short stacking energy: -317.307
Base-Backbone interact. energy: -0.890
local terms energy: -322.774488
where:
bonds (distance) C4'-P energy: -63.689
bonds (distance) P-C4' energy: -65.330
flat angles C4'-P-C4' energy: -66.146
flat angles P-C4'-P energy: -45.101
tors. eta vs tors. theta energy: -82.509
Dist. restrs. and SS energy: 4.995 (S_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: 90
Temperature: 1.092857
Total energy: -1001.694767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.694767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.186071 (E_RNA)
where:
Base-Base interactions energy: -694.537
where: short stacking energy: -293.297
Base-Backbone interact. energy: -0.043
local terms energy: -309.605539
where:
bonds (distance) C4'-P energy: -66.700
bonds (distance) P-C4' energy: -57.431
flat angles C4'-P-C4' energy: -64.298
flat angles P-C4'-P energy: -42.805
tors. eta vs tors. theta energy: -78.371
Dist. restrs. and SS energy: 2.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -988.627723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.627723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.134848 (E_RNA)
where:
Base-Base interactions energy: -714.770
where: short stacking energy: -290.258
Base-Backbone interact. energy: -1.432
local terms energy: -277.927702
where:
bonds (distance) C4'-P energy: -58.694
bonds (distance) P-C4' energy: -61.813
flat angles C4'-P-C4' energy: -54.010
flat angles P-C4'-P energy: -25.936
tors. eta vs tors. theta energy: -77.475
Dist. restrs. and SS energy: 4.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -880.129168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.129168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.271787 (E_RNA)
where:
Base-Base interactions energy: -639.781
where: short stacking energy: -240.852
Base-Backbone interact. energy: -0.658
local terms energy: -247.832966
where:
bonds (distance) C4'-P energy: -56.101
bonds (distance) P-C4' energy: -46.645
flat angles C4'-P-C4' energy: -49.435
flat angles P-C4'-P energy: -33.654
tors. eta vs tors. theta energy: -61.997
Dist. restrs. and SS energy: 8.143 (S_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: 1.285714
Total energy: -844.847032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.847032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.729753 (E_RNA)
where:
Base-Base interactions energy: -600.170
where: short stacking energy: -233.503
Base-Backbone interact. energy: 0.202
local terms energy: -256.761989
where:
bonds (distance) C4'-P energy: -57.701
bonds (distance) P-C4' energy: -58.147
flat angles C4'-P-C4' energy: -52.747
flat angles P-C4'-P energy: -34.038
tors. eta vs tors. theta energy: -54.128
Dist. restrs. and SS energy: 11.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -798.951302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.951302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.623490 (E_RNA)
where:
Base-Base interactions energy: -575.875
where: short stacking energy: -221.871
Base-Backbone interact. energy: 1.534
local terms energy: -237.586325
where:
bonds (distance) C4'-P energy: -37.971
bonds (distance) P-C4' energy: -51.791
flat angles C4'-P-C4' energy: -52.382
flat angles P-C4'-P energy: -37.252
tors. eta vs tors. theta energy: -58.190
Dist. restrs. and SS energy: 12.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1180.353950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.353950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.197911 (E_RNA)
where:
Base-Base interactions energy: -833.207
where: short stacking energy: -335.598
Base-Backbone interact. energy: -0.691
local terms energy: -348.300003
where:
bonds (distance) C4'-P energy: -59.492
bonds (distance) P-C4' energy: -63.094
flat angles C4'-P-C4' energy: -75.582
flat angles P-C4'-P energy: -59.511
tors. eta vs tors. theta energy: -90.621
Dist. restrs. and SS energy: 1.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -1113.098345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.098345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.913167 (E_RNA)
where:
Base-Base interactions energy: -791.621
where: short stacking energy: -314.831
Base-Backbone interact. energy: -1.684
local terms energy: -322.609019
where:
bonds (distance) C4'-P energy: -60.988
bonds (distance) P-C4' energy: -59.106
flat angles C4'-P-C4' energy: -66.620
flat angles P-C4'-P energy: -57.647
tors. eta vs tors. theta energy: -78.248
Dist. restrs. and SS energy: 2.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -1063.646082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.646082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.197344 (E_RNA)
where:
Base-Base interactions energy: -758.428
where: short stacking energy: -305.412
Base-Backbone interact. energy: -0.536
local terms energy: -307.233738
where:
bonds (distance) C4'-P energy: -66.787
bonds (distance) P-C4' energy: -64.887
flat angles C4'-P-C4' energy: -66.243
flat angles P-C4'-P energy: -31.181
tors. eta vs tors. theta energy: -78.135
Dist. restrs. and SS energy: 2.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -996.130823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.130823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.472338 (E_RNA)
where:
Base-Base interactions energy: -706.222
where: short stacking energy: -291.843
Base-Backbone interact. energy: -0.676
local terms energy: -293.574208
where:
bonds (distance) C4'-P energy: -59.219
bonds (distance) P-C4' energy: -60.149
flat angles C4'-P-C4' energy: -61.357
flat angles P-C4'-P energy: -45.670
tors. eta vs tors. theta energy: -67.179
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -933.353395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.353395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.299495 (E_RNA)
where:
Base-Base interactions energy: -675.417
where: short stacking energy: -277.840
Base-Backbone interact. energy: -2.179
local terms energy: -264.219350
where:
bonds (distance) C4'-P energy: -42.216
bonds (distance) P-C4' energy: -49.362
flat angles C4'-P-C4' energy: -55.728
flat angles P-C4'-P energy: -39.283
tors. eta vs tors. theta energy: -77.630
Dist. restrs. and SS energy: 7.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -936.627116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.627116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.258403 (E_RNA)
where:
Base-Base interactions energy: -654.934
where: short stacking energy: -267.720
Base-Backbone interact. energy: -0.704
local terms energy: -286.620593
where:
bonds (distance) C4'-P energy: -62.177
bonds (distance) P-C4' energy: -58.847
flat angles C4'-P-C4' energy: -63.603
flat angles P-C4'-P energy: -32.583
tors. eta vs tors. theta energy: -69.410
Dist. restrs. and SS energy: 5.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -854.037441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.037441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.410458 (E_RNA)
where:
Base-Base interactions energy: -609.403
where: short stacking energy: -254.429
Base-Backbone interact. energy: 2.486
local terms energy: -265.493638
where:
bonds (distance) C4'-P energy: -51.361
bonds (distance) P-C4' energy: -53.630
flat angles C4'-P-C4' energy: -62.433
flat angles P-C4'-P energy: -26.951
tors. eta vs tors. theta energy: -71.118
Dist. restrs. and SS energy: 18.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -812.352775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.352775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.372715 (E_RNA)
where:
Base-Base interactions energy: -576.153
where: short stacking energy: -255.841
Base-Backbone interact. energy: 4.976
local terms energy: -261.060822
where:
bonds (distance) C4'-P energy: -51.957
bonds (distance) P-C4' energy: -60.757
flat angles C4'-P-C4' energy: -49.128
flat angles P-C4'-P energy: -34.495
tors. eta vs tors. theta energy: -64.725
Dist. restrs. and SS energy: 18.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1177.031366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.031366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.891725 (E_RNA)
where:
Base-Base interactions energy: -831.287
where: short stacking energy: -338.568
Base-Backbone interact. energy: -1.054
local terms energy: -346.550251
where:
bonds (distance) C4'-P energy: -58.333
bonds (distance) P-C4' energy: -53.592
flat angles C4'-P-C4' energy: -80.218
flat angles P-C4'-P energy: -57.697
tors. eta vs tors. theta energy: -96.710
Dist. restrs. and SS energy: 1.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -1116.198336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.198336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.954497 (E_RNA)
where:
Base-Base interactions energy: -772.848
where: short stacking energy: -302.801
Base-Backbone interact. energy: 2.828
local terms energy: -348.934438
where:
bonds (distance) C4'-P energy: -63.613
bonds (distance) P-C4' energy: -74.692
flat angles C4'-P-C4' energy: -75.157
flat angles P-C4'-P energy: -50.581
tors. eta vs tors. theta energy: -84.892
Dist. restrs. and SS energy: 2.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -1047.710064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.710064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.349569 (E_RNA)
where:
Base-Base interactions energy: -762.833
where: short stacking energy: -311.588
Base-Backbone interact. energy: 2.175
local terms energy: -296.691248
where:
bonds (distance) C4'-P energy: -58.004
bonds (distance) P-C4' energy: -50.775
flat angles C4'-P-C4' energy: -67.193
flat angles P-C4'-P energy: -40.139
tors. eta vs tors. theta energy: -80.580
Dist. restrs. and SS energy: 9.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -1016.328302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.328302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.350683 (E_RNA)
where:
Base-Base interactions energy: -709.051
where: short stacking energy: -286.640
Base-Backbone interact. energy: -0.182
local terms energy: -311.117941
where:
bonds (distance) C4'-P energy: -57.972
bonds (distance) P-C4' energy: -62.825
flat angles C4'-P-C4' energy: -72.437
flat angles P-C4'-P energy: -42.729
tors. eta vs tors. theta energy: -75.154
Dist. restrs. and SS energy: 4.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -961.567887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.567887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.958823 (E_RNA)
where:
Base-Base interactions energy: -679.393
where: short stacking energy: -284.360
Base-Backbone interact. energy: 6.622
local terms energy: -296.187795
where:
bonds (distance) C4'-P energy: -53.880
bonds (distance) P-C4' energy: -67.071
flat angles C4'-P-C4' energy: -59.631
flat angles P-C4'-P energy: -39.122
tors. eta vs tors. theta energy: -76.485
Dist. restrs. and SS energy: 7.391 (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: 3
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -928.281488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.281488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.946149 (E_RNA)
where:
Base-Base interactions energy: -656.783
where: short stacking energy: -265.860
Base-Backbone interact. energy: -1.534
local terms energy: -279.629810
where:
bonds (distance) C4'-P energy: -66.453
bonds (distance) P-C4' energy: -51.388
flat angles C4'-P-C4' energy: -58.602
flat angles P-C4'-P energy: -33.331
tors. eta vs tors. theta energy: -69.855
Dist. restrs. and SS energy: 9.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -797.869786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.869786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.141102 (E_RNA)
where:
Base-Base interactions energy: -557.574
where: short stacking energy: -228.372
Base-Backbone interact. energy: -0.113
local terms energy: -249.454215
where:
bonds (distance) C4'-P energy: -38.561
bonds (distance) P-C4' energy: -59.653
flat angles C4'-P-C4' energy: -56.598
flat angles P-C4'-P energy: -46.558
tors. eta vs tors. theta energy: -48.084
Dist. restrs. and SS energy: 9.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -821.032877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.032877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.757074 (E_RNA)
where:
Base-Base interactions energy: -569.052
where: short stacking energy: -238.927
Base-Backbone interact. energy: -0.131
local terms energy: -275.573358
where:
bonds (distance) C4'-P energy: -54.897
bonds (distance) P-C4' energy: -58.773
flat angles C4'-P-C4' energy: -61.079
flat angles P-C4'-P energy: -34.687
tors. eta vs tors. theta energy: -66.138
Dist. restrs. and SS energy: 23.724 (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: 7
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1156.885541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.885541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.647393 (E_RNA)
where:
Base-Base interactions energy: -808.327
where: short stacking energy: -329.892
Base-Backbone interact. energy: -0.900
local terms energy: -349.420778
where:
bonds (distance) C4'-P energy: -77.180
bonds (distance) P-C4' energy: -58.026
flat angles C4'-P-C4' energy: -75.253
flat angles P-C4'-P energy: -50.118
tors. eta vs tors. theta energy: -88.844
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -1123.269417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.269417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.341134 (E_RNA)
where:
Base-Base interactions energy: -787.162
where: short stacking energy: -316.387
Base-Backbone interact. energy: -1.255
local terms energy: -336.924437
where:
bonds (distance) C4'-P energy: -61.507
bonds (distance) P-C4' energy: -69.497
flat angles C4'-P-C4' energy: -68.868
flat angles P-C4'-P energy: -50.159
tors. eta vs tors. theta energy: -86.893
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -1062.965192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.965192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.255247 (E_RNA)
where:
Base-Base interactions energy: -750.845
where: short stacking energy: -306.061
Base-Backbone interact. energy: 4.568
local terms energy: -321.978959
where:
bonds (distance) C4'-P energy: -71.614
bonds (distance) P-C4' energy: -68.341
flat angles C4'-P-C4' energy: -71.453
flat angles P-C4'-P energy: -38.013
tors. eta vs tors. theta energy: -72.558
Dist. restrs. and SS energy: 5.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -996.077913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.077913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.346123 (E_RNA)
where:
Base-Base interactions energy: -691.619
where: short stacking energy: -262.763
Base-Backbone interact. energy: -1.058
local terms energy: -305.669064
where:
bonds (distance) C4'-P energy: -68.750
bonds (distance) P-C4' energy: -65.845
flat angles C4'-P-C4' energy: -58.069
flat angles P-C4'-P energy: -45.915
tors. eta vs tors. theta energy: -67.089
Dist. restrs. and SS energy: 2.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -958.242397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.242397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.225729 (E_RNA)
where:
Base-Base interactions energy: -661.407
where: short stacking energy: -263.437
Base-Backbone interact. energy: 0.872
local terms energy: -303.691181
where:
bonds (distance) C4'-P energy: -58.016
bonds (distance) P-C4' energy: -57.643
flat angles C4'-P-C4' energy: -68.893
flat angles P-C4'-P energy: -44.966
tors. eta vs tors. theta energy: -74.173
Dist. restrs. and SS energy: 5.983 (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: 3
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -899.978031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.978031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.637213 (E_RNA)
where:
Base-Base interactions energy: -614.170
where: short stacking energy: -249.016
Base-Backbone interact. energy: -1.464
local terms energy: -293.003179
where:
bonds (distance) C4'-P energy: -57.710
bonds (distance) P-C4' energy: -54.764
flat angles C4'-P-C4' energy: -76.182
flat angles P-C4'-P energy: -35.180
tors. eta vs tors. theta energy: -69.168
Dist. restrs. and SS energy: 8.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -859.333548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.333548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.362260 (E_RNA)
where:
Base-Base interactions energy: -613.192
where: short stacking energy: -240.058
Base-Backbone interact. energy: 2.897
local terms energy: -255.067238
where:
bonds (distance) C4'-P energy: -42.751
bonds (distance) P-C4' energy: -57.398
flat angles C4'-P-C4' energy: -58.078
flat angles P-C4'-P energy: -34.305
tors. eta vs tors. theta energy: -62.536
Dist. restrs. and SS energy: 6.029 (S_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: 93
Temperature: 1.350000
Total energy: -760.353361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.353361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.707569 (E_RNA)
where:
Base-Base interactions energy: -561.189
where: short stacking energy: -234.107
Base-Backbone interact. energy: 5.274
local terms energy: -225.792431
where:
bonds (distance) C4'-P energy: -42.001
bonds (distance) P-C4' energy: -60.512
flat angles C4'-P-C4' energy: -56.087
flat angles P-C4'-P energy: -15.667
tors. eta vs tors. theta energy: -51.525
Dist. restrs. and SS energy: 21.354 (S_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: 94
Temperature: 0.900000
Total energy: -1164.090730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.090730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.467753 (E_RNA)
where:
Base-Base interactions energy: -812.523
where: short stacking energy: -343.269
Base-Backbone interact. energy: 0.724
local terms energy: -354.669058
where:
bonds (distance) C4'-P energy: -65.306
bonds (distance) P-C4' energy: -72.906
flat angles C4'-P-C4' energy: -80.569
flat angles P-C4'-P energy: -49.026
tors. eta vs tors. theta energy: -86.862
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -1120.425047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.425047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.609711 (E_RNA)
where:
Base-Base interactions energy: -799.878
where: short stacking energy: -330.193
Base-Backbone interact. energy: 2.589
local terms energy: -325.321577
where:
bonds (distance) C4'-P energy: -64.094
bonds (distance) P-C4' energy: -52.553
flat angles C4'-P-C4' energy: -65.488
flat angles P-C4'-P energy: -53.667
tors. eta vs tors. theta energy: -89.520
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -1042.913487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.913487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.612422 (E_RNA)
where:
Base-Base interactions energy: -736.799
where: short stacking energy: -280.846
Base-Backbone interact. energy: 1.577
local terms energy: -309.390513
where:
bonds (distance) C4'-P energy: -65.247
bonds (distance) P-C4' energy: -60.788
flat angles C4'-P-C4' energy: -70.344
flat angles P-C4'-P energy: -44.286
tors. eta vs tors. theta energy: -68.726
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -1003.129865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.129865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.384049 (E_RNA)
where:
Base-Base interactions energy: -708.269
where: short stacking energy: -278.264
Base-Backbone interact. energy: -2.099
local terms energy: -301.015411
where:
bonds (distance) C4'-P energy: -56.366
bonds (distance) P-C4' energy: -58.074
flat angles C4'-P-C4' energy: -72.524
flat angles P-C4'-P energy: -34.627
tors. eta vs tors. theta energy: -79.425
Dist. restrs. and SS energy: 8.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -957.490514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.490514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.655376 (E_RNA)
where:
Base-Base interactions energy: -662.586
where: short stacking energy: -273.854
Base-Backbone interact. energy: 1.028
local terms energy: -300.097164
where:
bonds (distance) C4'-P energy: -54.300
bonds (distance) P-C4' energy: -54.001
flat angles C4'-P-C4' energy: -75.408
flat angles P-C4'-P energy: -35.703
tors. eta vs tors. theta energy: -80.686
Dist. restrs. and SS energy: 4.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -918.676856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.676856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.062778 (E_RNA)
where:
Base-Base interactions energy: -651.162
where: short stacking energy: -256.272
Base-Backbone interact. energy: -1.166
local terms energy: -273.734842
where:
bonds (distance) C4'-P energy: -49.329
bonds (distance) P-C4' energy: -58.487
flat angles C4'-P-C4' energy: -61.060
flat angles P-C4'-P energy: -37.408
tors. eta vs tors. theta energy: -67.450
Dist. restrs. and SS energy: 7.386 (S_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: 94
Temperature: 1.285714
Total energy: -884.213822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.213822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.993283 (E_RNA)
where:
Base-Base interactions energy: -622.038
where: short stacking energy: -244.736
Base-Backbone interact. energy: 0.894
local terms energy: -268.849289
where:
bonds (distance) C4'-P energy: -54.563
bonds (distance) P-C4' energy: -53.763
flat angles C4'-P-C4' energy: -61.683
flat angles P-C4'-P energy: -41.203
tors. eta vs tors. theta energy: -57.638
Dist. restrs. and SS energy: 5.779 (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: 2
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -785.566932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.566932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.295213 (E_RNA)
where:
Base-Base interactions energy: -563.443
where: short stacking energy: -217.711
Base-Backbone interact. energy: -1.664
local terms energy: -240.188152
where:
bonds (distance) C4'-P energy: -51.915
bonds (distance) P-C4' energy: -46.012
flat angles C4'-P-C4' energy: -50.627
flat angles P-C4'-P energy: -36.647
tors. eta vs tors. theta energy: -54.988
Dist. restrs. and SS energy: 19.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1196.031026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.031026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.218875 (E_RNA)
where:
Base-Base interactions energy: -830.539
where: short stacking energy: -344.753
Base-Backbone interact. energy: -0.702
local terms energy: -367.977855
where:
bonds (distance) C4'-P energy: -64.667
bonds (distance) P-C4' energy: -71.050
flat angles C4'-P-C4' energy: -78.909
flat angles P-C4'-P energy: -59.425
tors. eta vs tors. theta energy: -93.926
Dist. restrs. and SS energy: 3.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -1119.515135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.515135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.450148 (E_RNA)
where:
Base-Base interactions energy: -801.877
where: short stacking energy: -323.948
Base-Backbone interact. energy: 0.531
local terms energy: -321.104254
where:
bonds (distance) C4'-P energy: -52.422
bonds (distance) P-C4' energy: -78.354
flat angles C4'-P-C4' energy: -55.897
flat angles P-C4'-P energy: -48.220
tors. eta vs tors. theta energy: -86.211
Dist. restrs. and SS energy: 2.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -1041.854958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.854958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.067170 (E_RNA)
where:
Base-Base interactions energy: -721.816
where: short stacking energy: -303.272
Base-Backbone interact. energy: -0.587
local terms energy: -321.663915
where:
bonds (distance) C4'-P energy: -62.226
bonds (distance) P-C4' energy: -67.613
flat angles C4'-P-C4' energy: -72.334
flat angles P-C4'-P energy: -47.041
tors. eta vs tors. theta energy: -72.450
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -1021.700031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.700031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.189254 (E_RNA)
where:
Base-Base interactions energy: -733.281
where: short stacking energy: -280.842
Base-Backbone interact. energy: -0.183
local terms energy: -292.724982
where:
bonds (distance) C4'-P energy: -48.441
bonds (distance) P-C4' energy: -63.964
flat angles C4'-P-C4' energy: -63.929
flat angles P-C4'-P energy: -38.873
tors. eta vs tors. theta energy: -77.519
Dist. restrs. and SS energy: 4.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -950.958129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.958129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.866129 (E_RNA)
where:
Base-Base interactions energy: -663.096
where: short stacking energy: -252.653
Base-Backbone interact. energy: -1.354
local terms energy: -293.415188
where:
bonds (distance) C4'-P energy: -59.111
bonds (distance) P-C4' energy: -60.726
flat angles C4'-P-C4' energy: -68.441
flat angles P-C4'-P energy: -40.926
tors. eta vs tors. theta energy: -64.212
Dist. restrs. and SS energy: 6.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -929.911856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.911856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.868757 (E_RNA)
where:
Base-Base interactions energy: -651.550
where: short stacking energy: -259.886
Base-Backbone interact. energy: -3.140
local terms energy: -283.178679
where:
bonds (distance) C4'-P energy: -56.150
bonds (distance) P-C4' energy: -56.166
flat angles C4'-P-C4' energy: -63.342
flat angles P-C4'-P energy: -39.322
tors. eta vs tors. theta energy: -68.200
Dist. restrs. and SS energy: 7.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -881.389451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.389451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.920437 (E_RNA)
where:
Base-Base interactions energy: -634.121
where: short stacking energy: -239.248
Base-Backbone interact. energy: -0.116
local terms energy: -249.686897
where:
bonds (distance) C4'-P energy: -54.385
bonds (distance) P-C4' energy: -47.634
flat angles C4'-P-C4' energy: -52.981
flat angles P-C4'-P energy: -40.893
tors. eta vs tors. theta energy: -53.793
Dist. restrs. and SS energy: 2.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -818.430452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.430452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.030537 (E_RNA)
where:
Base-Base interactions energy: -575.238
where: short stacking energy: -242.646
Base-Backbone interact. energy: 2.565
local terms energy: -261.358064
where:
bonds (distance) C4'-P energy: -55.704
bonds (distance) P-C4' energy: -58.080
flat angles C4'-P-C4' energy: -57.899
flat angles P-C4'-P energy: -31.735
tors. eta vs tors. theta energy: -57.940
Dist. restrs. and SS energy: 15.600 (S_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: 96
Temperature: 0.900000
Total energy: -1161.194221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.194221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.467419 (E_RNA)
where:
Base-Base interactions energy: -811.989
where: short stacking energy: -334.515
Base-Backbone interact. energy: -0.476
local terms energy: -353.860780
where:
bonds (distance) C4'-P energy: -66.779
bonds (distance) P-C4' energy: -60.676
flat angles C4'-P-C4' energy: -77.453
flat angles P-C4'-P energy: -55.256
tors. eta vs tors. theta energy: -93.697
Dist. restrs. and SS energy: 4.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -1121.333424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.333424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.347799 (E_RNA)
where:
Base-Base interactions energy: -803.699
where: short stacking energy: -315.700
Base-Backbone interact. energy: -0.598
local terms energy: -319.050659
where:
bonds (distance) C4'-P energy: -60.617
bonds (distance) P-C4' energy: -56.521
flat angles C4'-P-C4' energy: -73.306
flat angles P-C4'-P energy: -46.198
tors. eta vs tors. theta energy: -82.409
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -1045.795068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.795068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.320009 (E_RNA)
where:
Base-Base interactions energy: -751.796
where: short stacking energy: -319.263
Base-Backbone interact. energy: -0.864
local terms energy: -299.659717
where:
bonds (distance) C4'-P energy: -55.323
bonds (distance) P-C4' energy: -59.979
flat angles C4'-P-C4' energy: -66.539
flat angles P-C4'-P energy: -42.776
tors. eta vs tors. theta energy: -75.042
Dist. restrs. and SS energy: 6.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 96
Temperature: 1.092857
Total energy: -1020.729976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.729976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.755437 (E_RNA)
where:
Base-Base interactions energy: -720.444
where: short stacking energy: -293.595
Base-Backbone interact. energy: -0.444
local terms energy: -300.867594
where:
bonds (distance) C4'-P energy: -63.304
bonds (distance) P-C4' energy: -62.739
flat angles C4'-P-C4' energy: -61.928
flat angles P-C4'-P energy: -36.283
tors. eta vs tors. theta energy: -76.613
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: 5, replica: 6
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -947.685502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.685502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.120223 (E_RNA)
where:
Base-Base interactions energy: -687.129
where: short stacking energy: -281.756
Base-Backbone interact. energy: -1.143
local terms energy: -265.848447
where:
bonds (distance) C4'-P energy: -53.469
bonds (distance) P-C4' energy: -50.140
flat angles C4'-P-C4' energy: -58.744
flat angles P-C4'-P energy: -40.888
tors. eta vs tors. theta energy: -62.607
Dist. restrs. and SS energy: 6.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -926.499457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.499457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.669071 (E_RNA)
where:
Base-Base interactions energy: -654.294
where: short stacking energy: -257.545
Base-Backbone interact. energy: -0.648
local terms energy: -277.726494
where:
bonds (distance) C4'-P energy: -56.565
bonds (distance) P-C4' energy: -51.814
flat angles C4'-P-C4' energy: -52.044
flat angles P-C4'-P energy: -46.939
tors. eta vs tors. theta energy: -70.364
Dist. restrs. and SS energy: 6.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -921.375693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.375693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.865224 (E_RNA)
where:
Base-Base interactions energy: -665.653
where: short stacking energy: -255.950
Base-Backbone interact. energy: 2.439
local terms energy: -260.651202
where:
bonds (distance) C4'-P energy: -51.300
bonds (distance) P-C4' energy: -48.064
flat angles C4'-P-C4' energy: -59.033
flat angles P-C4'-P energy: -45.173
tors. eta vs tors. theta energy: -57.081
Dist. restrs. and SS energy: 2.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -799.317349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.317349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.246149 (E_RNA)
where:
Base-Base interactions energy: -561.315
where: short stacking energy: -225.195
Base-Backbone interact. energy: 2.591
local terms energy: -257.522004
where:
bonds (distance) C4'-P energy: -42.228
bonds (distance) P-C4' energy: -57.989
flat angles C4'-P-C4' energy: -47.713
flat angles P-C4'-P energy: -41.207
tors. eta vs tors. theta energy: -68.385
Dist. restrs. and SS energy: 16.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1193.836571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.836571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.560816 (E_RNA)
where:
Base-Base interactions energy: -826.670
where: short stacking energy: -334.466
Base-Backbone interact. energy: 0.404
local terms energy: -371.294458
where:
bonds (distance) C4'-P energy: -69.920
bonds (distance) P-C4' energy: -71.540
flat angles C4'-P-C4' energy: -78.943
flat angles P-C4'-P energy: -60.711
tors. eta vs tors. theta energy: -90.180
Dist. restrs. and SS energy: 3.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -1128.555456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.555456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.917782 (E_RNA)
where:
Base-Base interactions energy: -809.762
where: short stacking energy: -334.929
Base-Backbone interact. energy: -0.030
local terms energy: -321.125842
where:
bonds (distance) C4'-P energy: -58.374
bonds (distance) P-C4' energy: -66.442
flat angles C4'-P-C4' energy: -56.177
flat angles P-C4'-P energy: -46.712
tors. eta vs tors. theta energy: -93.421
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -1053.689652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.689652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.402466 (E_RNA)
where:
Base-Base interactions energy: -745.504
where: short stacking energy: -315.386
Base-Backbone interact. energy: -1.632
local terms energy: -311.265754
where:
bonds (distance) C4'-P energy: -66.838
bonds (distance) P-C4' energy: -44.265
flat angles C4'-P-C4' energy: -76.294
flat angles P-C4'-P energy: -43.931
tors. eta vs tors. theta energy: -79.938
Dist. restrs. and SS energy: 4.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -1035.455749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.455749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.898077 (E_RNA)
where:
Base-Base interactions energy: -735.021
where: short stacking energy: -304.973
Base-Backbone interact. energy: -0.450
local terms energy: -301.427176
where:
bonds (distance) C4'-P energy: -64.964
bonds (distance) P-C4' energy: -60.558
flat angles C4'-P-C4' energy: -53.948
flat angles P-C4'-P energy: -36.296
tors. eta vs tors. theta energy: -85.662
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -939.704037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.704037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.301567 (E_RNA)
where:
Base-Base interactions energy: -659.821
where: short stacking energy: -269.342
Base-Backbone interact. energy: -0.796
local terms energy: -288.684909
where:
bonds (distance) C4'-P energy: -57.565
bonds (distance) P-C4' energy: -54.880
flat angles C4'-P-C4' energy: -73.756
flat angles P-C4'-P energy: -37.081
tors. eta vs tors. theta energy: -65.402
Dist. restrs. and SS energy: 9.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -943.247367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.247367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.736009 (E_RNA)
where:
Base-Base interactions energy: -653.488
where: short stacking energy: -258.055
Base-Backbone interact. energy: -1.555
local terms energy: -290.693500
where:
bonds (distance) C4'-P energy: -63.045
bonds (distance) P-C4' energy: -66.471
flat angles C4'-P-C4' energy: -66.957
flat angles P-C4'-P energy: -35.415
tors. eta vs tors. theta energy: -58.805
Dist. restrs. and SS energy: 2.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -923.905604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.905604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.296666 (E_RNA)
where:
Base-Base interactions energy: -637.226
where: short stacking energy: -250.940
Base-Backbone interact. energy: -0.979
local terms energy: -291.092055
where:
bonds (distance) C4'-P energy: -53.345
bonds (distance) P-C4' energy: -63.795
flat angles C4'-P-C4' energy: -57.962
flat angles P-C4'-P energy: -41.542
tors. eta vs tors. theta energy: -74.447
Dist. restrs. and SS energy: 5.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -802.850578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.850578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.664897 (E_RNA)
where:
Base-Base interactions energy: -581.584
where: short stacking energy: -224.561
Base-Backbone interact. energy: -0.993
local terms energy: -233.088221
where:
bonds (distance) C4'-P energy: -49.977
bonds (distance) P-C4' energy: -59.244
flat angles C4'-P-C4' energy: -50.961
flat angles P-C4'-P energy: -18.235
tors. eta vs tors. theta energy: -54.670
Dist. restrs. and SS energy: 12.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1178.656148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.656148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.569800 (E_RNA)
where:
Base-Base interactions energy: -820.802
where: short stacking energy: -339.605
Base-Backbone interact. energy: -0.877
local terms energy: -358.891701
where:
bonds (distance) C4'-P energy: -63.723
bonds (distance) P-C4' energy: -65.194
flat angles C4'-P-C4' energy: -78.528
flat angles P-C4'-P energy: -55.453
tors. eta vs tors. theta energy: -95.993
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -1105.671329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.671329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.658981 (E_RNA)
where:
Base-Base interactions energy: -796.896
where: short stacking energy: -322.865
Base-Backbone interact. energy: 0.829
local terms energy: -313.592116
where:
bonds (distance) C4'-P energy: -52.206
bonds (distance) P-C4' energy: -64.364
flat angles C4'-P-C4' energy: -63.500
flat angles P-C4'-P energy: -44.475
tors. eta vs tors. theta energy: -89.047
Dist. restrs. and SS energy: 3.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -1077.243276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.243276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.252339 (E_RNA)
where:
Base-Base interactions energy: -750.391
where: short stacking energy: -314.363
Base-Backbone interact. energy: -1.517
local terms energy: -327.344383
where:
bonds (distance) C4'-P energy: -59.127
bonds (distance) P-C4' energy: -65.357
flat angles C4'-P-C4' energy: -69.189
flat angles P-C4'-P energy: -46.564
tors. eta vs tors. theta energy: -87.106
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -1008.236234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.236234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.328314 (E_RNA)
where:
Base-Base interactions energy: -698.500
where: short stacking energy: -279.424
Base-Backbone interact. energy: -0.654
local terms energy: -314.173577
where:
bonds (distance) C4'-P energy: -65.216
bonds (distance) P-C4' energy: -60.233
flat angles C4'-P-C4' energy: -75.762
flat angles P-C4'-P energy: -37.695
tors. eta vs tors. theta energy: -75.268
Dist. restrs. and SS energy: 5.092 (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: 4
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -979.334027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.334027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.957142 (E_RNA)
where:
Base-Base interactions energy: -704.777
where: short stacking energy: -268.923
Base-Backbone interact. energy: 2.758
local terms energy: -283.387464
where:
bonds (distance) C4'-P energy: -56.457
bonds (distance) P-C4' energy: -59.915
flat angles C4'-P-C4' energy: -56.153
flat angles P-C4'-P energy: -44.162
tors. eta vs tors. theta energy: -66.699
Dist. restrs. and SS energy: 4.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -951.152724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.152724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.852314 (E_RNA)
where:
Base-Base interactions energy: -689.103
where: short stacking energy: -278.063
Base-Backbone interact. energy: -1.203
local terms energy: -269.546367
where:
bonds (distance) C4'-P energy: -43.134
bonds (distance) P-C4' energy: -57.712
flat angles C4'-P-C4' energy: -69.685
flat angles P-C4'-P energy: -32.097
tors. eta vs tors. theta energy: -66.919
Dist. restrs. and SS energy: 8.700 (S_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: 98
Temperature: 1.285714
Total energy: -887.799777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.799777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.748472 (E_RNA)
where:
Base-Base interactions energy: -625.005
where: short stacking energy: -231.746
Base-Backbone interact. energy: -2.442
local terms energy: -267.301663
where:
bonds (distance) C4'-P energy: -49.189
bonds (distance) P-C4' energy: -61.866
flat angles C4'-P-C4' energy: -53.978
flat angles P-C4'-P energy: -41.452
tors. eta vs tors. theta energy: -60.816
Dist. restrs. and SS energy: 6.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -837.289120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.289120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.326522 (E_RNA)
where:
Base-Base interactions energy: -598.745
where: short stacking energy: -240.514
Base-Backbone interact. energy: -1.606
local terms energy: -256.975836
where:
bonds (distance) C4'-P energy: -44.425
bonds (distance) P-C4' energy: -48.858
flat angles C4'-P-C4' energy: -66.689
flat angles P-C4'-P energy: -41.373
tors. eta vs tors. theta energy: -55.631
Dist. restrs. and SS energy: 20.037 (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: 7
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1167.400655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.400655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.946148 (E_RNA)
where:
Base-Base interactions energy: -819.477
where: short stacking energy: -336.038
Base-Backbone interact. energy: -0.604
local terms energy: -349.865943
where:
bonds (distance) C4'-P energy: -67.302
bonds (distance) P-C4' energy: -62.678
flat angles C4'-P-C4' energy: -72.097
flat angles P-C4'-P energy: -56.011
tors. eta vs tors. theta energy: -91.777
Dist. restrs. and SS energy: 2.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -1092.074485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.074485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.902304 (E_RNA)
where:
Base-Base interactions energy: -757.377
where: short stacking energy: -304.982
Base-Backbone interact. energy: -0.932
local terms energy: -336.594015
where:
bonds (distance) C4'-P energy: -73.643
bonds (distance) P-C4' energy: -64.703
flat angles C4'-P-C4' energy: -68.268
flat angles P-C4'-P energy: -46.296
tors. eta vs tors. theta energy: -83.683
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: 3, replica: 1
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -1055.205061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.205061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.301232 (E_RNA)
where:
Base-Base interactions energy: -718.489
where: short stacking energy: -299.142
Base-Backbone interact. energy: -0.712
local terms energy: -337.100058
where:
bonds (distance) C4'-P energy: -69.469
bonds (distance) P-C4' energy: -71.562
flat angles C4'-P-C4' energy: -70.582
flat angles P-C4'-P energy: -44.702
tors. eta vs tors. theta energy: -80.786
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: 4, replica: 4
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -1003.662386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.662386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.199632 (E_RNA)
where:
Base-Base interactions energy: -697.279
where: short stacking energy: -295.822
Base-Backbone interact. energy: -0.753
local terms energy: -310.103698
where:
bonds (distance) C4'-P energy: -56.600
bonds (distance) P-C4' energy: -73.604
flat angles C4'-P-C4' energy: -66.082
flat angles P-C4'-P energy: -39.950
tors. eta vs tors. theta energy: -73.869
Dist. restrs. and SS energy: 3.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -964.582219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.582219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.728082 (E_RNA)
where:
Base-Base interactions energy: -677.842
where: short stacking energy: -289.137
Base-Backbone interact. energy: -0.878
local terms energy: -290.007937
where:
bonds (distance) C4'-P energy: -53.567
bonds (distance) P-C4' energy: -58.086
flat angles C4'-P-C4' energy: -63.698
flat angles P-C4'-P energy: -37.111
tors. eta vs tors. theta energy: -77.546
Dist. restrs. and SS energy: 4.146 (S_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: 99
Temperature: 1.221429
Total energy: -934.427369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.427369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.284553 (E_RNA)
where:
Base-Base interactions energy: -668.844
where: short stacking energy: -283.557
Base-Backbone interact. energy: -0.036
local terms energy: -277.404314
where:
bonds (distance) C4'-P energy: -42.489
bonds (distance) P-C4' energy: -61.145
flat angles C4'-P-C4' energy: -60.689
flat angles P-C4'-P energy: -40.662
tors. eta vs tors. theta energy: -72.420
Dist. restrs. and SS energy: 11.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -903.050275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.050275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.121626 (E_RNA)
where:
Base-Base interactions energy: -657.355
where: short stacking energy: -268.894
Base-Backbone interact. energy: -1.288
local terms energy: -249.652964
where:
bonds (distance) C4'-P energy: -44.300
bonds (distance) P-C4' energy: -46.111
flat angles C4'-P-C4' energy: -58.496
flat angles P-C4'-P energy: -28.027
tors. eta vs tors. theta energy: -72.718
Dist. restrs. and SS energy: 5.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -794.716879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.716879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.735257 (E_RNA)
where:
Base-Base interactions energy: -575.889
where: short stacking energy: -215.704
Base-Backbone interact. energy: -1.845
local terms energy: -231.001095
where:
bonds (distance) C4'-P energy: -48.657
bonds (distance) P-C4' energy: -54.787
flat angles C4'-P-C4' energy: -48.785
flat angles P-C4'-P energy: -27.547
tors. eta vs tors. theta energy: -51.226
Dist. restrs. and SS energy: 14.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1166.927818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.927818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.027086 (E_RNA)
where:
Base-Base interactions energy: -821.261
where: short stacking energy: -339.633
Base-Backbone interact. energy: -1.390
local terms energy: -347.376276
where:
bonds (distance) C4'-P energy: -55.353
bonds (distance) P-C4' energy: -66.349
flat angles C4'-P-C4' energy: -73.926
flat angles P-C4'-P energy: -56.466
tors. eta vs tors. theta energy: -95.283
Dist. restrs. and SS energy: 3.099 (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: 8
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -1118.523540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.523540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.993111 (E_RNA)
where:
Base-Base interactions energy: -778.511
where: short stacking energy: -309.494
Base-Backbone interact. energy: -1.041
local terms energy: -342.440230
where:
bonds (distance) C4'-P energy: -60.991
bonds (distance) P-C4' energy: -69.028
flat angles C4'-P-C4' energy: -76.464
flat angles P-C4'-P energy: -52.839
tors. eta vs tors. theta energy: -83.117
Dist. restrs. and SS energy: 3.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -1043.858008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.858008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.874673 (E_RNA)
where:
Base-Base interactions energy: -730.883
where: short stacking energy: -294.006
Base-Backbone interact. energy: -0.274
local terms energy: -313.717122
where:
bonds (distance) C4'-P energy: -62.112
bonds (distance) P-C4' energy: -65.976
flat angles C4'-P-C4' energy: -60.598
flat angles P-C4'-P energy: -47.666
tors. eta vs tors. theta energy: -77.365
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: 4, replica: 4
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -996.360009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.360009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.651793 (E_RNA)
where:
Base-Base interactions energy: -717.676
where: short stacking energy: -299.321
Base-Backbone interact. energy: 0.922
local terms energy: -284.912595
where:
bonds (distance) C4'-P energy: -59.642
bonds (distance) P-C4' energy: -54.532
flat angles C4'-P-C4' energy: -67.713
flat angles P-C4'-P energy: -35.456
tors. eta vs tors. theta energy: -67.569
Dist. restrs. and SS energy: 4.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -959.181560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.181560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.163413 (E_RNA)
where:
Base-Base interactions energy: -674.558
where: short stacking energy: -264.249
Base-Backbone interact. energy: 4.574
local terms energy: -292.179198
where:
bonds (distance) C4'-P energy: -59.935
bonds (distance) P-C4' energy: -63.464
flat angles C4'-P-C4' energy: -64.966
flat angles P-C4'-P energy: -40.212
tors. eta vs tors. theta energy: -63.602
Dist. restrs. and SS energy: 2.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -920.570340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.570340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.116390 (E_RNA)
where:
Base-Base interactions energy: -660.962
where: short stacking energy: -271.203
Base-Backbone interact. energy: -0.904
local terms energy: -264.250112
where:
bonds (distance) C4'-P energy: -43.293
bonds (distance) P-C4' energy: -52.111
flat angles C4'-P-C4' energy: -62.534
flat angles P-C4'-P energy: -41.015
tors. eta vs tors. theta energy: -65.297
Dist. restrs. and SS energy: 5.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -905.091757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.091757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.078789 (E_RNA)
where:
Base-Base interactions energy: -647.747
where: short stacking energy: -248.522
Base-Backbone interact. energy: 1.271
local terms energy: -263.602813
where:
bonds (distance) C4'-P energy: -44.379
bonds (distance) P-C4' energy: -48.085
flat angles C4'-P-C4' energy: -51.499
flat angles P-C4'-P energy: -46.176
tors. eta vs tors. theta energy: -73.464
Dist. restrs. and SS energy: 4.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -769.829537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.829537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.941178 (E_RNA)
where:
Base-Base interactions energy: -545.152
where: short stacking energy: -228.691
Base-Backbone interact. energy: 0.006
local terms energy: -245.794587
where:
bonds (distance) C4'-P energy: -51.480
bonds (distance) P-C4' energy: -44.916
flat angles C4'-P-C4' energy: -63.828
flat angles P-C4'-P energy: -28.258
tors. eta vs tors. theta energy: -57.312
Dist. restrs. and SS energy: 21.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1171.425391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.425391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.446773 (E_RNA)
where:
Base-Base interactions energy: -817.034
where: short stacking energy: -333.677
Base-Backbone interact. energy: -0.417
local terms energy: -356.995273
where:
bonds (distance) C4'-P energy: -66.703
bonds (distance) P-C4' energy: -64.569
flat angles C4'-P-C4' energy: -80.063
flat angles P-C4'-P energy: -50.318
tors. eta vs tors. theta energy: -95.343
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -1093.767620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.767620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.924352 (E_RNA)
where:
Base-Base interactions energy: -771.424
where: short stacking energy: -303.475
Base-Backbone interact. energy: 0.046
local terms energy: -325.546629
where:
bonds (distance) C4'-P energy: -66.112
bonds (distance) P-C4' energy: -61.335
flat angles C4'-P-C4' energy: -70.744
flat angles P-C4'-P energy: -45.786
tors. eta vs tors. theta energy: -81.570
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -1077.955587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.955587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.603253 (E_RNA)
where:
Base-Base interactions energy: -756.200
where: short stacking energy: -321.607
Base-Backbone interact. energy: -1.512
local terms energy: -321.891249
where:
bonds (distance) C4'-P energy: -61.874
bonds (distance) P-C4' energy: -74.115
flat angles C4'-P-C4' energy: -65.809
flat angles P-C4'-P energy: -36.177
tors. eta vs tors. theta energy: -83.917
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -1014.036347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.036347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.877630 (E_RNA)
where:
Base-Base interactions energy: -730.740
where: short stacking energy: -305.079
Base-Backbone interact. energy: 1.252
local terms energy: -288.732011
where:
bonds (distance) C4'-P energy: -56.942
bonds (distance) P-C4' energy: -58.196
flat angles C4'-P-C4' energy: -62.636
flat angles P-C4'-P energy: -40.108
tors. eta vs tors. theta energy: -70.850
Dist. restrs. and SS energy: 3.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -963.785146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.785146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.895414 (E_RNA)
where:
Base-Base interactions energy: -680.626
where: short stacking energy: -278.075
Base-Backbone interact. energy: -1.258
local terms energy: -290.011941
where:
bonds (distance) C4'-P energy: -49.510
bonds (distance) P-C4' energy: -57.169
flat angles C4'-P-C4' energy: -66.341
flat angles P-C4'-P energy: -46.088
tors. eta vs tors. theta energy: -70.904
Dist. restrs. and SS energy: 8.110 (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: 3
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -939.847001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.847001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.600990 (E_RNA)
where:
Base-Base interactions energy: -661.799
where: short stacking energy: -275.270
Base-Backbone interact. energy: 0.729
local terms energy: -290.531156
where:
bonds (distance) C4'-P energy: -53.684
bonds (distance) P-C4' energy: -55.802
flat angles C4'-P-C4' energy: -59.150
flat angles P-C4'-P energy: -42.480
tors. eta vs tors. theta energy: -79.415
Dist. restrs. and SS energy: 11.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -930.932878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.932878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.742322 (E_RNA)
where:
Base-Base interactions energy: -671.259
where: short stacking energy: -284.545
Base-Backbone interact. energy: -1.036
local terms energy: -266.447696
where:
bonds (distance) C4'-P energy: -55.241
bonds (distance) P-C4' energy: -59.137
flat angles C4'-P-C4' energy: -55.801
flat angles P-C4'-P energy: -31.003
tors. eta vs tors. theta energy: -65.264
Dist. restrs. and SS energy: 7.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -752.445672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.445672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.999294 (E_RNA)
where:
Base-Base interactions energy: -534.432
where: short stacking energy: -215.004
Base-Backbone interact. energy: -0.973
local terms energy: -243.594369
where:
bonds (distance) C4'-P energy: -53.827
bonds (distance) P-C4' energy: -44.793
flat angles C4'-P-C4' energy: -63.533
flat angles P-C4'-P energy: -26.755
tors. eta vs tors. theta energy: -54.685
Dist. restrs. and SS energy: 26.554 (S_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: 102
Temperature: 0.900000
Total energy: -1162.292762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.292762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.735674 (E_RNA)
where:
Base-Base interactions energy: -812.799
where: short stacking energy: -318.212
Base-Backbone interact. energy: -0.271
local terms energy: -354.665672
where:
bonds (distance) C4'-P energy: -65.305
bonds (distance) P-C4' energy: -69.903
flat angles C4'-P-C4' energy: -75.292
flat angles P-C4'-P energy: -54.290
tors. eta vs tors. theta energy: -89.876
Dist. restrs. and SS energy: 5.443 (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: 102
Temperature: 0.964286
Total energy: -1094.818905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.818905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.830057 (E_RNA)
where:
Base-Base interactions energy: -766.849
where: short stacking energy: -318.570
Base-Backbone interact. energy: 1.530
local terms energy: -335.510968
where:
bonds (distance) C4'-P energy: -62.243
bonds (distance) P-C4' energy: -72.584
flat angles C4'-P-C4' energy: -65.362
flat angles P-C4'-P energy: -48.381
tors. eta vs tors. theta energy: -86.941
Dist. restrs. and SS energy: 6.011 (S_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: 102
Temperature: 1.028571
Total energy: -1038.955572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.955572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.401352 (E_RNA)
where:
Base-Base interactions energy: -736.351
where: short stacking energy: -306.609
Base-Backbone interact. energy: 0.278
local terms energy: -305.328355
where:
bonds (distance) C4'-P energy: -55.532
bonds (distance) P-C4' energy: -62.246
flat angles C4'-P-C4' energy: -66.079
flat angles P-C4'-P energy: -35.735
tors. eta vs tors. theta energy: -85.736
Dist. restrs. and SS energy: 2.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -990.921019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.921019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.715468 (E_RNA)
where:
Base-Base interactions energy: -704.789
where: short stacking energy: -286.493
Base-Backbone interact. energy: 1.891
local terms energy: -292.044061
where:
bonds (distance) C4'-P energy: -62.385
bonds (distance) P-C4' energy: -59.619
flat angles C4'-P-C4' energy: -68.289
flat angles P-C4'-P energy: -39.087
tors. eta vs tors. theta energy: -62.664
Dist. restrs. and SS energy: 3.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -940.774815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.774815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.400737 (E_RNA)
where:
Base-Base interactions energy: -669.859
where: short stacking energy: -273.959
Base-Backbone interact. energy: -1.496
local terms energy: -280.776101
where:
bonds (distance) C4'-P energy: -59.384
bonds (distance) P-C4' energy: -61.831
flat angles C4'-P-C4' energy: -54.183
flat angles P-C4'-P energy: -35.785
tors. eta vs tors. theta energy: -69.592
Dist. restrs. and SS energy: 9.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -966.450576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.450576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.901114 (E_RNA)
where:
Base-Base interactions energy: -691.800
where: short stacking energy: -289.954
Base-Backbone interact. energy: -0.482
local terms energy: -278.619003
where:
bonds (distance) C4'-P energy: -56.161
bonds (distance) P-C4' energy: -49.796
flat angles C4'-P-C4' energy: -62.814
flat angles P-C4'-P energy: -36.296
tors. eta vs tors. theta energy: -73.552
Dist. restrs. and SS energy: 4.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -939.349869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.349869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.600798 (E_RNA)
where:
Base-Base interactions energy: -666.554
where: short stacking energy: -274.873
Base-Backbone interact. energy: -0.740
local terms energy: -281.307523
where:
bonds (distance) C4'-P energy: -42.608
bonds (distance) P-C4' energy: -58.288
flat angles C4'-P-C4' energy: -60.316
flat angles P-C4'-P energy: -51.539
tors. eta vs tors. theta energy: -68.556
Dist. restrs. and SS energy: 9.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -760.049068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.049068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.526894 (E_RNA)
where:
Base-Base interactions energy: -527.218
where: short stacking energy: -229.850
Base-Backbone interact. energy: -1.542
local terms energy: -248.766864
where:
bonds (distance) C4'-P energy: -42.346
bonds (distance) P-C4' energy: -54.893
flat angles C4'-P-C4' energy: -60.806
flat angles P-C4'-P energy: -37.003
tors. eta vs tors. theta energy: -53.719
Dist. restrs. and SS energy: 17.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1157.270307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.270307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.721221 (E_RNA)
where:
Base-Base interactions energy: -811.120
where: short stacking energy: -320.416
Base-Backbone interact. energy: -0.248
local terms energy: -350.352534
where:
bonds (distance) C4'-P energy: -63.796
bonds (distance) P-C4' energy: -75.908
flat angles C4'-P-C4' energy: -73.338
flat angles P-C4'-P energy: -52.629
tors. eta vs tors. theta energy: -84.681
Dist. restrs. and SS energy: 4.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -1087.243795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.243795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.008722 (E_RNA)
where:
Base-Base interactions energy: -766.882
where: short stacking energy: -295.554
Base-Backbone interact. energy: -0.115
local terms energy: -329.011612
where:
bonds (distance) C4'-P energy: -61.743
bonds (distance) P-C4' energy: -63.867
flat angles C4'-P-C4' energy: -74.055
flat angles P-C4'-P energy: -49.801
tors. eta vs tors. theta energy: -79.546
Dist. restrs. and SS energy: 8.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -1069.605856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.605856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.265040 (E_RNA)
where:
Base-Base interactions energy: -753.291
where: short stacking energy: -323.404
Base-Backbone interact. energy: -1.946
local terms energy: -315.027759
where:
bonds (distance) C4'-P energy: -50.379
bonds (distance) P-C4' energy: -66.005
flat angles C4'-P-C4' energy: -69.049
flat angles P-C4'-P energy: -40.101
tors. eta vs tors. theta energy: -89.494
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: 4, replica: 3
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -986.284633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.284633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.899123 (E_RNA)
where:
Base-Base interactions energy: -694.391
where: short stacking energy: -269.559
Base-Backbone interact. energy: 0.606
local terms energy: -300.114501
where:
bonds (distance) C4'-P energy: -62.585
bonds (distance) P-C4' energy: -63.449
flat angles C4'-P-C4' energy: -52.755
flat angles P-C4'-P energy: -44.960
tors. eta vs tors. theta energy: -76.365
Dist. restrs. and SS energy: 7.614 (S_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: 103
Temperature: 1.157143
Total energy: -984.863864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.863864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.571121 (E_RNA)
where:
Base-Base interactions energy: -691.077
where: short stacking energy: -286.294
Base-Backbone interact. energy: -1.071
local terms energy: -297.423730
where:
bonds (distance) C4'-P energy: -55.568
bonds (distance) P-C4' energy: -54.587
flat angles C4'-P-C4' energy: -71.378
flat angles P-C4'-P energy: -43.777
tors. eta vs tors. theta energy: -72.113
Dist. restrs. and SS energy: 4.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -972.422089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.422089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.972731 (E_RNA)
where:
Base-Base interactions energy: -685.668
where: short stacking energy: -281.096
Base-Backbone interact. energy: -0.504
local terms energy: -289.800786
where:
bonds (distance) C4'-P energy: -49.408
bonds (distance) P-C4' energy: -67.169
flat angles C4'-P-C4' energy: -56.586
flat angles P-C4'-P energy: -37.715
tors. eta vs tors. theta energy: -78.923
Dist. restrs. and SS energy: 3.551 (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: 103
Temperature: 1.285714
Total energy: -919.932127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.932127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.350335 (E_RNA)
where:
Base-Base interactions energy: -662.469
where: short stacking energy: -256.192
Base-Backbone interact. energy: -2.029
local terms energy: -263.851723
where:
bonds (distance) C4'-P energy: -42.337
bonds (distance) P-C4' energy: -50.419
flat angles C4'-P-C4' energy: -66.246
flat angles P-C4'-P energy: -40.718
tors. eta vs tors. theta energy: -64.132
Dist. restrs. and SS energy: 8.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -792.005241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.005241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.657661 (E_RNA)
where:
Base-Base interactions energy: -560.631
where: short stacking energy: -239.531
Base-Backbone interact. energy: 1.584
local terms energy: -256.610690
where:
bonds (distance) C4'-P energy: -47.498
bonds (distance) P-C4' energy: -56.035
flat angles C4'-P-C4' energy: -56.399
flat angles P-C4'-P energy: -38.862
tors. eta vs tors. theta energy: -57.816
Dist. restrs. and SS energy: 23.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1182.988482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.988482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.461566 (E_RNA)
where:
Base-Base interactions energy: -834.943
where: short stacking energy: -350.839
Base-Backbone interact. energy: -0.527
local terms energy: -351.991766
where:
bonds (distance) C4'-P energy: -50.310
bonds (distance) P-C4' energy: -74.000
flat angles C4'-P-C4' energy: -74.289
flat angles P-C4'-P energy: -50.907
tors. eta vs tors. theta energy: -102.485
Dist. restrs. and SS energy: 4.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -1102.524153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.524153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.358866 (E_RNA)
where:
Base-Base interactions energy: -776.242
where: short stacking energy: -314.944
Base-Backbone interact. energy: -1.484
local terms energy: -329.632582
where:
bonds (distance) C4'-P energy: -49.329
bonds (distance) P-C4' energy: -70.789
flat angles C4'-P-C4' energy: -74.423
flat angles P-C4'-P energy: -55.929
tors. eta vs tors. theta energy: -79.163
Dist. restrs. and SS energy: 4.835 (S_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: 1.028571
Total energy: -1059.057076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.057076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.070266 (E_RNA)
where:
Base-Base interactions energy: -748.286
where: short stacking energy: -312.750
Base-Backbone interact. energy: 1.087
local terms energy: -313.871070
where:
bonds (distance) C4'-P energy: -53.548
bonds (distance) P-C4' energy: -65.183
flat angles C4'-P-C4' energy: -70.342
flat angles P-C4'-P energy: -50.541
tors. eta vs tors. theta energy: -74.257
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -1034.970008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.970008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.201581 (E_RNA)
where:
Base-Base interactions energy: -733.552
where: short stacking energy: -309.885
Base-Backbone interact. energy: -1.627
local terms energy: -308.022380
where:
bonds (distance) C4'-P energy: -62.953
bonds (distance) P-C4' energy: -61.211
flat angles C4'-P-C4' energy: -68.370
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -91.579
Dist. restrs. and SS energy: 8.232 (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: 104
Temperature: 1.157143
Total energy: -966.085756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.085756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.055466 (E_RNA)
where:
Base-Base interactions energy: -683.145
where: short stacking energy: -265.228
Base-Backbone interact. energy: -0.567
local terms energy: -286.343230
where:
bonds (distance) C4'-P energy: -53.831
bonds (distance) P-C4' energy: -63.453
flat angles C4'-P-C4' energy: -62.164
flat angles P-C4'-P energy: -35.381
tors. eta vs tors. theta energy: -71.515
Dist. restrs. and SS energy: 3.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -979.199842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.199842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.309085 (E_RNA)
where:
Base-Base interactions energy: -703.003
where: short stacking energy: -292.937
Base-Backbone interact. energy: -0.379
local terms energy: -278.926997
where:
bonds (distance) C4'-P energy: -48.625
bonds (distance) P-C4' energy: -56.740
flat angles C4'-P-C4' energy: -59.683
flat angles P-C4'-P energy: -43.993
tors. eta vs tors. theta energy: -69.885
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -903.004451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.004451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.119672 (E_RNA)
where:
Base-Base interactions energy: -635.268
where: short stacking energy: -249.848
Base-Backbone interact. energy: -1.188
local terms energy: -270.663550
where:
bonds (distance) C4'-P energy: -53.295
bonds (distance) P-C4' energy: -60.599
flat angles C4'-P-C4' energy: -59.379
flat angles P-C4'-P energy: -37.346
tors. eta vs tors. theta energy: -60.045
Dist. restrs. and SS energy: 4.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -798.584787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.584787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.733080 (E_RNA)
where:
Base-Base interactions energy: -568.995
where: short stacking energy: -232.780
Base-Backbone interact. energy: -0.665
local terms energy: -245.072316
where:
bonds (distance) C4'-P energy: -41.802
bonds (distance) P-C4' energy: -65.557
flat angles C4'-P-C4' energy: -58.979
flat angles P-C4'-P energy: -26.243
tors. eta vs tors. theta energy: -52.491
Dist. restrs. and SS energy: 16.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1189.428848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.428848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.425321 (E_RNA)
where:
Base-Base interactions energy: -840.624
where: short stacking energy: -352.364
Base-Backbone interact. energy: -0.802
local terms energy: -352.999534
where:
bonds (distance) C4'-P energy: -65.322
bonds (distance) P-C4' energy: -68.043
flat angles C4'-P-C4' energy: -69.477
flat angles P-C4'-P energy: -50.560
tors. eta vs tors. theta energy: -99.598
Dist. restrs. and SS energy: 4.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -1090.891546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.891546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.305456 (E_RNA)
where:
Base-Base interactions energy: -775.832
where: short stacking energy: -311.472
Base-Backbone interact. energy: -1.277
local terms energy: -317.196311
where:
bonds (distance) C4'-P energy: -60.022
bonds (distance) P-C4' energy: -72.779
flat angles C4'-P-C4' energy: -66.838
flat angles P-C4'-P energy: -39.918
tors. eta vs tors. theta energy: -77.640
Dist. restrs. and SS energy: 3.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -1047.670755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.670755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.570968 (E_RNA)
where:
Base-Base interactions energy: -740.780
where: short stacking energy: -302.195
Base-Backbone interact. energy: -0.303
local terms energy: -308.488408
where:
bonds (distance) C4'-P energy: -61.941
bonds (distance) P-C4' energy: -61.989
flat angles C4'-P-C4' energy: -65.862
flat angles P-C4'-P energy: -46.407
tors. eta vs tors. theta energy: -72.289
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -1022.841188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.841188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.927904 (E_RNA)
where:
Base-Base interactions energy: -739.663
where: short stacking energy: -306.938
Base-Backbone interact. energy: 2.006
local terms energy: -289.270205
where:
bonds (distance) C4'-P energy: -48.801
bonds (distance) P-C4' energy: -56.295
flat angles C4'-P-C4' energy: -56.340
flat angles P-C4'-P energy: -42.759
tors. eta vs tors. theta energy: -85.075
Dist. restrs. and SS energy: 4.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -951.567795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.567795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.659740 (E_RNA)
where:
Base-Base interactions energy: -672.198
where: short stacking energy: -259.068
Base-Backbone interact. energy: -2.729
local terms energy: -285.732934
where:
bonds (distance) C4'-P energy: -58.575
bonds (distance) P-C4' energy: -56.818
flat angles C4'-P-C4' energy: -65.853
flat angles P-C4'-P energy: -39.057
tors. eta vs tors. theta energy: -65.431
Dist. restrs. and SS energy: 9.092 (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: 5
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -926.414621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.414621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.144519 (E_RNA)
where:
Base-Base interactions energy: -681.864
where: short stacking energy: -237.092
Base-Backbone interact. energy: 1.999
local terms energy: -248.279633
where:
bonds (distance) C4'-P energy: -53.154
bonds (distance) P-C4' energy: -51.891
flat angles C4'-P-C4' energy: -44.981
flat angles P-C4'-P energy: -37.856
tors. eta vs tors. theta energy: -60.398
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -914.340378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.340378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.246232 (E_RNA)
where:
Base-Base interactions energy: -646.491
where: short stacking energy: -261.375
Base-Backbone interact. energy: 2.063
local terms energy: -275.818817
where:
bonds (distance) C4'-P energy: -58.587
bonds (distance) P-C4' energy: -58.376
flat angles C4'-P-C4' energy: -55.969
flat angles P-C4'-P energy: -30.672
tors. eta vs tors. theta energy: -72.216
Dist. restrs. and SS energy: 5.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -796.227049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.227049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.412236 (E_RNA)
where:
Base-Base interactions energy: -551.307
where: short stacking energy: -209.770
Base-Backbone interact. energy: 3.699
local terms energy: -268.804590
where:
bonds (distance) C4'-P energy: -61.074
bonds (distance) P-C4' energy: -46.152
flat angles C4'-P-C4' energy: -60.943
flat angles P-C4'-P energy: -46.662
tors. eta vs tors. theta energy: -53.974
Dist. restrs. and SS energy: 20.185 (S_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: 106
Temperature: 0.900000
Total energy: -1183.286976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.286976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.753939 (E_RNA)
where:
Base-Base interactions energy: -826.966
where: short stacking energy: -342.362
Base-Backbone interact. energy: 0.369
local terms energy: -359.157078
where:
bonds (distance) C4'-P energy: -69.595
bonds (distance) P-C4' energy: -72.052
flat angles C4'-P-C4' energy: -77.622
flat angles P-C4'-P energy: -44.296
tors. eta vs tors. theta energy: -95.591
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -1095.381193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.381193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.338883 (E_RNA)
where:
Base-Base interactions energy: -775.352
where: short stacking energy: -313.020
Base-Backbone interact. energy: -0.347
local terms energy: -323.639692
where:
bonds (distance) C4'-P energy: -46.017
bonds (distance) P-C4' energy: -58.995
flat angles C4'-P-C4' energy: -78.168
flat angles P-C4'-P energy: -47.973
tors. eta vs tors. theta energy: -92.487
Dist. restrs. and SS energy: 3.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -1063.921218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.921218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.738105 (E_RNA)
where:
Base-Base interactions energy: -754.096
where: short stacking energy: -305.396
Base-Backbone interact. energy: -1.206
local terms energy: -317.436373
where:
bonds (distance) C4'-P energy: -60.442
bonds (distance) P-C4' energy: -64.963
flat angles C4'-P-C4' energy: -61.952
flat angles P-C4'-P energy: -45.456
tors. eta vs tors. theta energy: -84.623
Dist. restrs. and SS energy: 8.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -1037.671984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.671984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.285187 (E_RNA)
where:
Base-Base interactions energy: -734.822
where: short stacking energy: -306.026
Base-Backbone interact. energy: -0.930
local terms energy: -303.533099
where:
bonds (distance) C4'-P energy: -60.344
bonds (distance) P-C4' energy: -61.076
flat angles C4'-P-C4' energy: -68.504
flat angles P-C4'-P energy: -43.070
tors. eta vs tors. theta energy: -70.539
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -969.690716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.690716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.873203 (E_RNA)
where:
Base-Base interactions energy: -705.893
where: short stacking energy: -288.186
Base-Backbone interact. energy: -0.190
local terms energy: -265.790375
where:
bonds (distance) C4'-P energy: -46.458
bonds (distance) P-C4' energy: -57.569
flat angles C4'-P-C4' energy: -51.841
flat angles P-C4'-P energy: -39.640
tors. eta vs tors. theta energy: -70.283
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -919.137536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.137536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.262346 (E_RNA)
where:
Base-Base interactions energy: -675.542
where: short stacking energy: -273.881
Base-Backbone interact. energy: 1.869
local terms energy: -252.784902
where:
bonds (distance) C4'-P energy: -42.430
bonds (distance) P-C4' energy: -40.537
flat angles C4'-P-C4' energy: -68.152
flat angles P-C4'-P energy: -32.598
tors. eta vs tors. theta energy: -69.068
Dist. restrs. and SS energy: 6.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -914.883133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.883133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.084920 (E_RNA)
where:
Base-Base interactions energy: -631.803
where: short stacking energy: -238.279
Base-Backbone interact. energy: -0.505
local terms energy: -289.777025
where:
bonds (distance) C4'-P energy: -55.256
bonds (distance) P-C4' energy: -55.607
flat angles C4'-P-C4' energy: -65.472
flat angles P-C4'-P energy: -47.748
tors. eta vs tors. theta energy: -65.695
Dist. restrs. and SS energy: 7.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -793.416631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.416631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.846542 (E_RNA)
where:
Base-Base interactions energy: -554.803
where: short stacking energy: -208.363
Base-Backbone interact. energy: 4.119
local terms energy: -257.162338
where:
bonds (distance) C4'-P energy: -55.870
bonds (distance) P-C4' energy: -50.248
flat angles C4'-P-C4' energy: -63.674
flat angles P-C4'-P energy: -40.695
tors. eta vs tors. theta energy: -46.676
Dist. restrs. and SS energy: 14.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1190.533603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.533603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.749872 (E_RNA)
where:
Base-Base interactions energy: -833.646
where: short stacking energy: -343.099
Base-Backbone interact. energy: -0.851
local terms energy: -357.253743
where:
bonds (distance) C4'-P energy: -61.370
bonds (distance) P-C4' energy: -70.784
flat angles C4'-P-C4' energy: -76.296
flat angles P-C4'-P energy: -50.441
tors. eta vs tors. theta energy: -98.362
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -1084.434254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.434254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.256949 (E_RNA)
where:
Base-Base interactions energy: -766.658
where: short stacking energy: -315.103
Base-Backbone interact. energy: -1.654
local terms energy: -323.944826
where:
bonds (distance) C4'-P energy: -57.468
bonds (distance) P-C4' energy: -65.928
flat angles C4'-P-C4' energy: -66.902
flat angles P-C4'-P energy: -42.874
tors. eta vs tors. theta energy: -90.773
Dist. restrs. and SS energy: 7.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -1088.025281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.025281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.325800 (E_RNA)
where:
Base-Base interactions energy: -761.481
where: short stacking energy: -309.539
Base-Backbone interact. energy: -0.864
local terms energy: -329.980719
where:
bonds (distance) C4'-P energy: -62.476
bonds (distance) P-C4' energy: -60.387
flat angles C4'-P-C4' energy: -69.678
flat angles P-C4'-P energy: -46.447
tors. eta vs tors. theta energy: -90.992
Dist. restrs. and SS energy: 4.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -1036.355416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.355416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.154985 (E_RNA)
where:
Base-Base interactions energy: -721.522
where: short stacking energy: -289.482
Base-Backbone interact. energy: -0.495
local terms energy: -318.137828
where:
bonds (distance) C4'-P energy: -59.333
bonds (distance) P-C4' energy: -63.681
flat angles C4'-P-C4' energy: -63.881
flat angles P-C4'-P energy: -55.162
tors. eta vs tors. theta energy: -76.080
Dist. restrs. and SS energy: 3.800 (S_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: 107
Temperature: 1.157143
Total energy: -981.002872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.002872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.010182 (E_RNA)
where:
Base-Base interactions energy: -691.950
where: short stacking energy: -276.121
Base-Backbone interact. energy: -0.422
local terms energy: -292.638720
where:
bonds (distance) C4'-P energy: -62.913
bonds (distance) P-C4' energy: -57.660
flat angles C4'-P-C4' energy: -65.179
flat angles P-C4'-P energy: -39.232
tors. eta vs tors. theta energy: -67.655
Dist. restrs. and SS energy: 4.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -959.656643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.656643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.104098 (E_RNA)
where:
Base-Base interactions energy: -676.814
where: short stacking energy: -272.324
Base-Backbone interact. energy: -0.807
local terms energy: -285.483009
where:
bonds (distance) C4'-P energy: -47.946
bonds (distance) P-C4' energy: -67.631
flat angles C4'-P-C4' energy: -63.474
flat angles P-C4'-P energy: -40.593
tors. eta vs tors. theta energy: -65.839
Dist. restrs. and SS energy: 3.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -925.721868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.721868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.572067 (E_RNA)
where:
Base-Base interactions energy: -655.226
where: short stacking energy: -269.104
Base-Backbone interact. energy: -1.796
local terms energy: -278.550088
where:
bonds (distance) C4'-P energy: -55.194
bonds (distance) P-C4' energy: -52.851
flat angles C4'-P-C4' energy: -66.046
flat angles P-C4'-P energy: -34.850
tors. eta vs tors. theta energy: -69.609
Dist. restrs. and SS energy: 9.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -815.017749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.017749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.121456 (E_RNA)
where:
Base-Base interactions energy: -562.920
where: short stacking energy: -221.955
Base-Backbone interact. energy: -1.562
local terms energy: -264.639191
where:
bonds (distance) C4'-P energy: -46.293
bonds (distance) P-C4' energy: -59.401
flat angles C4'-P-C4' energy: -63.860
flat angles P-C4'-P energy: -34.236
tors. eta vs tors. theta energy: -60.849
Dist. restrs. and SS energy: 14.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1223.860594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.860594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.990876 (E_RNA)
where:
Base-Base interactions energy: -854.227
where: short stacking energy: -363.758
Base-Backbone interact. energy: 1.111
local terms energy: -371.875736
where:
bonds (distance) C4'-P energy: -68.840
bonds (distance) P-C4' energy: -74.645
flat angles C4'-P-C4' energy: -74.420
flat angles P-C4'-P energy: -52.529
tors. eta vs tors. theta energy: -101.442
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -1087.875085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.875085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.477329 (E_RNA)
where:
Base-Base interactions energy: -753.543
where: short stacking energy: -322.460
Base-Backbone interact. energy: -0.640
local terms energy: -343.294002
where:
bonds (distance) C4'-P energy: -54.228
bonds (distance) P-C4' energy: -83.557
flat angles C4'-P-C4' energy: -63.667
flat angles P-C4'-P energy: -46.502
tors. eta vs tors. theta energy: -95.338
Dist. restrs. and SS energy: 9.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -1105.159471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.159471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.040805 (E_RNA)
where:
Base-Base interactions energy: -774.533
where: short stacking energy: -313.707
Base-Backbone interact. energy: -1.270
local terms energy: -332.238188
where:
bonds (distance) C4'-P energy: -55.436
bonds (distance) P-C4' energy: -77.081
flat angles C4'-P-C4' energy: -69.596
flat angles P-C4'-P energy: -38.512
tors. eta vs tors. theta energy: -91.613
Dist. restrs. and SS energy: 2.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -1015.307950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.307950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.289119 (E_RNA)
where:
Base-Base interactions energy: -719.810
where: short stacking energy: -300.254
Base-Backbone interact. energy: -0.145
local terms energy: -298.334059
where:
bonds (distance) C4'-P energy: -58.054
bonds (distance) P-C4' energy: -58.068
flat angles C4'-P-C4' energy: -63.814
flat angles P-C4'-P energy: -44.028
tors. eta vs tors. theta energy: -74.370
Dist. restrs. and SS energy: 2.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -982.785878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.785878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.563716 (E_RNA)
where:
Base-Base interactions energy: -693.784
where: short stacking energy: -289.000
Base-Backbone interact. energy: -1.730
local terms energy: -289.050336
where:
bonds (distance) C4'-P energy: -48.700
bonds (distance) P-C4' energy: -52.389
flat angles C4'-P-C4' energy: -75.416
flat angles P-C4'-P energy: -40.574
tors. eta vs tors. theta energy: -71.972
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -941.195921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.195921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.280809 (E_RNA)
where:
Base-Base interactions energy: -663.285
where: short stacking energy: -265.163
Base-Backbone interact. energy: 0.198
local terms energy: -280.193523
where:
bonds (distance) C4'-P energy: -56.003
bonds (distance) P-C4' energy: -54.605
flat angles C4'-P-C4' energy: -50.189
flat angles P-C4'-P energy: -49.478
tors. eta vs tors. theta energy: -69.919
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: 7, replica: 6
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -877.706359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.706359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.757802 (E_RNA)
where:
Base-Base interactions energy: -644.461
where: short stacking energy: -260.217
Base-Backbone interact. energy: -0.486
local terms energy: -242.810461
where:
bonds (distance) C4'-P energy: -46.202
bonds (distance) P-C4' energy: -38.722
flat angles C4'-P-C4' energy: -64.363
flat angles P-C4'-P energy: -38.419
tors. eta vs tors. theta energy: -55.103
Dist. restrs. and SS energy: 10.051 (S_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: 108
Temperature: 1.350000
Total energy: -795.240570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.240570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.825987 (E_RNA)
where:
Base-Base interactions energy: -554.063
where: short stacking energy: -218.906
Base-Backbone interact. energy: 0.506
local terms energy: -264.269236
where:
bonds (distance) C4'-P energy: -55.952
bonds (distance) P-C4' energy: -50.092
flat angles C4'-P-C4' energy: -53.812
flat angles P-C4'-P energy: -43.352
tors. eta vs tors. theta energy: -61.062
Dist. restrs. and SS energy: 22.585 (S_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: 109
Temperature: 0.900000
Total energy: -1203.786868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.786868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.232656 (E_RNA)
where:
Base-Base interactions energy: -846.266
where: short stacking energy: -351.489
Base-Backbone interact. energy: -0.065
local terms energy: -358.902149
where:
bonds (distance) C4'-P energy: -62.275
bonds (distance) P-C4' energy: -64.293
flat angles C4'-P-C4' energy: -77.179
flat angles P-C4'-P energy: -53.698
tors. eta vs tors. theta energy: -101.458
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -1124.055999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.055999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.725795 (E_RNA)
where:
Base-Base interactions energy: -797.245
where: short stacking energy: -335.032
Base-Backbone interact. energy: -1.743
local terms energy: -331.738422
where:
bonds (distance) C4'-P energy: -53.811
bonds (distance) P-C4' energy: -64.539
flat angles C4'-P-C4' energy: -70.656
flat angles P-C4'-P energy: -49.148
tors. eta vs tors. theta energy: -93.584
Dist. restrs. and SS energy: 6.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -1098.445247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.445247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.109191 (E_RNA)
where:
Base-Base interactions energy: -765.894
where: short stacking energy: -300.712
Base-Backbone interact. energy: -0.641
local terms energy: -335.574507
where:
bonds (distance) C4'-P energy: -71.511
bonds (distance) P-C4' energy: -64.567
flat angles C4'-P-C4' energy: -69.695
flat angles P-C4'-P energy: -45.138
tors. eta vs tors. theta energy: -84.662
Dist. restrs. and SS energy: 3.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -1029.604511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.604511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.176956 (E_RNA)
where:
Base-Base interactions energy: -730.353
where: short stacking energy: -305.867
Base-Backbone interact. energy: -2.182
local terms energy: -299.642035
where:
bonds (distance) C4'-P energy: -50.600
bonds (distance) P-C4' energy: -67.675
flat angles C4'-P-C4' energy: -59.247
flat angles P-C4'-P energy: -50.139
tors. eta vs tors. theta energy: -71.981
Dist. restrs. and SS energy: 2.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -980.846482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.846482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.230160 (E_RNA)
where:
Base-Base interactions energy: -693.317
where: short stacking energy: -284.707
Base-Backbone interact. energy: -0.289
local terms energy: -293.624552
where:
bonds (distance) C4'-P energy: -56.942
bonds (distance) P-C4' energy: -54.105
flat angles C4'-P-C4' energy: -61.530
flat angles P-C4'-P energy: -51.970
tors. eta vs tors. theta energy: -69.077
Dist. restrs. and SS energy: 6.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -910.141565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.141565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.099109 (E_RNA)
where:
Base-Base interactions energy: -660.018
where: short stacking energy: -257.983
Base-Backbone interact. energy: 0.331
local terms energy: -261.413023
where:
bonds (distance) C4'-P energy: -49.661
bonds (distance) P-C4' energy: -55.150
flat angles C4'-P-C4' energy: -56.826
flat angles P-C4'-P energy: -33.819
tors. eta vs tors. theta energy: -65.956
Dist. restrs. and SS energy: 10.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -912.532035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.532035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.831012 (E_RNA)
where:
Base-Base interactions energy: -645.269
where: short stacking energy: -250.322
Base-Backbone interact. energy: 0.327
local terms energy: -275.888467
where:
bonds (distance) C4'-P energy: -44.644
bonds (distance) P-C4' energy: -58.195
flat angles C4'-P-C4' energy: -71.363
flat angles P-C4'-P energy: -36.186
tors. eta vs tors. theta energy: -65.500
Dist. restrs. and SS energy: 8.299 (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: 2
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -792.686888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.686888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.358717 (E_RNA)
where:
Base-Base interactions energy: -576.776
where: short stacking energy: -233.692
Base-Backbone interact. energy: 3.704
local terms energy: -241.286003
where:
bonds (distance) C4'-P energy: -48.378
bonds (distance) P-C4' energy: -59.290
flat angles C4'-P-C4' energy: -55.397
flat angles P-C4'-P energy: -27.242
tors. eta vs tors. theta energy: -50.979
Dist. restrs. and SS energy: 21.672 (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: 7
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1186.686627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.686627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.958567 (E_RNA)
where:
Base-Base interactions energy: -824.845
where: short stacking energy: -339.170
Base-Backbone interact. energy: -0.275
local terms energy: -363.839440
where:
bonds (distance) C4'-P energy: -71.199
bonds (distance) P-C4' energy: -72.743
flat angles C4'-P-C4' energy: -68.143
flat angles P-C4'-P energy: -47.510
tors. eta vs tors. theta energy: -104.245
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -1096.116588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.116588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.880221 (E_RNA)
where:
Base-Base interactions energy: -786.442
where: short stacking energy: -345.084
Base-Backbone interact. energy: -2.008
local terms energy: -316.429568
where:
bonds (distance) C4'-P energy: -62.473
bonds (distance) P-C4' energy: -58.144
flat angles C4'-P-C4' energy: -66.763
flat angles P-C4'-P energy: -42.155
tors. eta vs tors. theta energy: -86.895
Dist. restrs. and SS energy: 8.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -1109.007598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.007598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.046587 (E_RNA)
where:
Base-Base interactions energy: -785.662
where: short stacking energy: -301.217
Base-Backbone interact. energy: -0.439
local terms energy: -325.944956
where:
bonds (distance) C4'-P energy: -66.503
bonds (distance) P-C4' energy: -51.591
flat angles C4'-P-C4' energy: -71.776
flat angles P-C4'-P energy: -51.418
tors. eta vs tors. theta energy: -84.656
Dist. restrs. and SS energy: 3.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -1037.532152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.532152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.004661 (E_RNA)
where:
Base-Base interactions energy: -728.704
where: short stacking energy: -295.658
Base-Backbone interact. energy: -0.390
local terms energy: -309.910872
where:
bonds (distance) C4'-P energy: -54.854
bonds (distance) P-C4' energy: -64.674
flat angles C4'-P-C4' energy: -69.163
flat angles P-C4'-P energy: -45.014
tors. eta vs tors. theta energy: -76.207
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: 5, replica: 5
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -972.227385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.227385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.820463 (E_RNA)
where:
Base-Base interactions energy: -684.195
where: short stacking energy: -278.657
Base-Backbone interact. energy: -0.605
local terms energy: -295.019986
where:
bonds (distance) C4'-P energy: -45.279
bonds (distance) P-C4' energy: -61.290
flat angles C4'-P-C4' energy: -65.869
flat angles P-C4'-P energy: -43.910
tors. eta vs tors. theta energy: -78.671
Dist. restrs. and SS energy: 7.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -936.444618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.444618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.710699 (E_RNA)
where:
Base-Base interactions energy: -674.683
where: short stacking energy: -276.681
Base-Backbone interact. energy: -0.408
local terms energy: -266.618938
where:
bonds (distance) C4'-P energy: -39.794
bonds (distance) P-C4' energy: -57.354
flat angles C4'-P-C4' energy: -57.555
flat angles P-C4'-P energy: -44.480
tors. eta vs tors. theta energy: -67.436
Dist. restrs. and SS energy: 5.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -884.103568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.103568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.310850 (E_RNA)
where:
Base-Base interactions energy: -644.323
where: short stacking energy: -253.191
Base-Backbone interact. energy: -2.465
local terms energy: -249.522822
where:
bonds (distance) C4'-P energy: -53.789
bonds (distance) P-C4' energy: -55.053
flat angles C4'-P-C4' energy: -38.686
flat angles P-C4'-P energy: -39.069
tors. eta vs tors. theta energy: -62.925
Dist. restrs. and SS energy: 12.207 (S_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: 110
Temperature: 1.350000
Total energy: -795.682404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.682404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.328810 (E_RNA)
where:
Base-Base interactions energy: -582.332
where: short stacking energy: -240.815
Base-Backbone interact. energy: -1.200
local terms energy: -228.795894
where:
bonds (distance) C4'-P energy: -40.462
bonds (distance) P-C4' energy: -49.083
flat angles C4'-P-C4' energy: -54.832
flat angles P-C4'-P energy: -27.067
tors. eta vs tors. theta energy: -57.352
Dist. restrs. and SS energy: 16.646 (S_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: 111
Temperature: 0.900000
Total energy: -1195.605780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.605780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.155060 (E_RNA)
where:
Base-Base interactions energy: -837.675
where: short stacking energy: -350.230
Base-Backbone interact. energy: -0.613
local terms energy: -358.867036
where:
bonds (distance) C4'-P energy: -63.649
bonds (distance) P-C4' energy: -67.229
flat angles C4'-P-C4' energy: -73.503
flat angles P-C4'-P energy: -52.553
tors. eta vs tors. theta energy: -101.933
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -1166.210206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.210206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.571557 (E_RNA)
where:
Base-Base interactions energy: -836.488
where: short stacking energy: -341.627
Base-Backbone interact. energy: 0.753
local terms energy: -333.836512
where:
bonds (distance) C4'-P energy: -59.731
bonds (distance) P-C4' energy: -67.607
flat angles C4'-P-C4' energy: -70.611
flat angles P-C4'-P energy: -44.884
tors. eta vs tors. theta energy: -91.003
Dist. restrs. and SS energy: 3.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -1084.328672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.328672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.131869 (E_RNA)
where:
Base-Base interactions energy: -766.875
where: short stacking energy: -325.636
Base-Backbone interact. energy: -0.792
local terms energy: -324.464323
where:
bonds (distance) C4'-P energy: -55.053
bonds (distance) P-C4' energy: -64.370
flat angles C4'-P-C4' energy: -71.049
flat angles P-C4'-P energy: -47.060
tors. eta vs tors. theta energy: -86.932
Dist. restrs. and SS energy: 7.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -1038.498677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.498677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.524061 (E_RNA)
where:
Base-Base interactions energy: -725.746
where: short stacking energy: -295.687
Base-Backbone interact. energy: -1.192
local terms energy: -316.585270
where:
bonds (distance) C4'-P energy: -67.263
bonds (distance) P-C4' energy: -61.591
flat angles C4'-P-C4' energy: -65.157
flat angles P-C4'-P energy: -45.801
tors. eta vs tors. theta energy: -76.774
Dist. restrs. and SS energy: 5.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -981.655195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.655195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.563919 (E_RNA)
where:
Base-Base interactions energy: -675.087
where: short stacking energy: -283.678
Base-Backbone interact. energy: 0.705
local terms energy: -315.182550
where:
bonds (distance) C4'-P energy: -57.285
bonds (distance) P-C4' energy: -56.854
flat angles C4'-P-C4' energy: -68.100
flat angles P-C4'-P energy: -44.026
tors. eta vs tors. theta energy: -88.918
Dist. restrs. and SS energy: 7.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -930.177288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.177288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.749691 (E_RNA)
where:
Base-Base interactions energy: -660.787
where: short stacking energy: -259.443
Base-Backbone interact. energy: -0.625
local terms energy: -279.337757
where:
bonds (distance) C4'-P energy: -48.500
bonds (distance) P-C4' energy: -57.433
flat angles C4'-P-C4' energy: -66.748
flat angles P-C4'-P energy: -45.278
tors. eta vs tors. theta energy: -61.378
Dist. restrs. and SS energy: 10.572 (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: 4
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -904.790607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.790607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.078974 (E_RNA)
where:
Base-Base interactions energy: -622.306
where: short stacking energy: -243.941
Base-Backbone interact. energy: -0.067
local terms energy: -287.705800
where:
bonds (distance) C4'-P energy: -62.613
bonds (distance) P-C4' energy: -56.559
flat angles C4'-P-C4' energy: -63.846
flat angles P-C4'-P energy: -37.125
tors. eta vs tors. theta energy: -67.563
Dist. restrs. and SS energy: 5.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -762.343343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.343343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.885928 (E_RNA)
where:
Base-Base interactions energy: -533.022
where: short stacking energy: -217.516
Base-Backbone interact. energy: 1.885
local terms energy: -251.749719
where:
bonds (distance) C4'-P energy: -58.035
bonds (distance) P-C4' energy: -48.297
flat angles C4'-P-C4' energy: -60.041
flat angles P-C4'-P energy: -30.426
tors. eta vs tors. theta energy: -54.951
Dist. restrs. and SS energy: 20.543 (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: 7
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1198.718792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.718792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.813159 (E_RNA)
where:
Base-Base interactions energy: -837.398
where: short stacking energy: -347.726
Base-Backbone interact. energy: 3.157
local terms energy: -365.571971
where:
bonds (distance) C4'-P energy: -73.806
bonds (distance) P-C4' energy: -68.991
flat angles C4'-P-C4' energy: -77.117
flat angles P-C4'-P energy: -47.718
tors. eta vs tors. theta energy: -97.941
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -1148.767006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.767006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.106179 (E_RNA)
where:
Base-Base interactions energy: -807.826
where: short stacking energy: -322.516
Base-Backbone interact. energy: -2.401
local terms energy: -340.879077
where:
bonds (distance) C4'-P energy: -66.140
bonds (distance) P-C4' energy: -71.488
flat angles C4'-P-C4' energy: -68.045
flat angles P-C4'-P energy: -45.008
tors. eta vs tors. theta energy: -90.197
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -1068.506816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.506816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.505387 (E_RNA)
where:
Base-Base interactions energy: -768.415
where: short stacking energy: -315.227
Base-Backbone interact. energy: -1.447
local terms energy: -306.643391
where:
bonds (distance) C4'-P energy: -59.327
bonds (distance) P-C4' energy: -66.610
flat angles C4'-P-C4' energy: -56.520
flat angles P-C4'-P energy: -38.596
tors. eta vs tors. theta energy: -85.590
Dist. restrs. and SS energy: 7.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -1016.176945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.176945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.600986 (E_RNA)
where:
Base-Base interactions energy: -710.694
where: short stacking energy: -291.197
Base-Backbone interact. energy: -0.770
local terms energy: -307.136630
where:
bonds (distance) C4'-P energy: -55.412
bonds (distance) P-C4' energy: -56.556
flat angles C4'-P-C4' energy: -72.031
flat angles P-C4'-P energy: -45.985
tors. eta vs tors. theta energy: -77.153
Dist. restrs. and SS energy: 2.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -977.744307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.744307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.670577 (E_RNA)
where:
Base-Base interactions energy: -683.663
where: short stacking energy: -287.580
Base-Backbone interact. energy: -2.001
local terms energy: -299.006588
where:
bonds (distance) C4'-P energy: -49.162
bonds (distance) P-C4' energy: -64.156
flat angles C4'-P-C4' energy: -63.961
flat angles P-C4'-P energy: -43.114
tors. eta vs tors. theta energy: -78.613
Dist. restrs. and SS energy: 6.926 (S_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: 112
Temperature: 1.221429
Total energy: -931.660657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.660657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.876058 (E_RNA)
where:
Base-Base interactions energy: -679.240
where: short stacking energy: -263.951
Base-Backbone interact. energy: -2.511
local terms energy: -257.125515
where:
bonds (distance) C4'-P energy: -45.427
bonds (distance) P-C4' energy: -55.557
flat angles C4'-P-C4' energy: -62.298
flat angles P-C4'-P energy: -33.782
tors. eta vs tors. theta energy: -60.062
Dist. restrs. and SS energy: 7.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -885.652498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.652498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.109384 (E_RNA)
where:
Base-Base interactions energy: -638.482
where: short stacking energy: -255.252
Base-Backbone interact. energy: -0.017
local terms energy: -256.610841
where:
bonds (distance) C4'-P energy: -64.220
bonds (distance) P-C4' energy: -39.664
flat angles C4'-P-C4' energy: -55.511
flat angles P-C4'-P energy: -34.622
tors. eta vs tors. theta energy: -62.594
Dist. restrs. and SS energy: 9.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -764.056269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.056269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.298665 (E_RNA)
where:
Base-Base interactions energy: -527.825
where: short stacking energy: -202.892
Base-Backbone interact. energy: -3.334
local terms energy: -253.138923
where:
bonds (distance) C4'-P energy: -48.229
bonds (distance) P-C4' energy: -65.911
flat angles C4'-P-C4' energy: -62.794
flat angles P-C4'-P energy: -31.107
tors. eta vs tors. theta energy: -45.098
Dist. restrs. and SS energy: 20.242 (S_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: 113
Temperature: 0.900000
Total energy: -1200.557592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.557592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.369597 (E_RNA)
where:
Base-Base interactions energy: -847.541
where: short stacking energy: -346.364
Base-Backbone interact. energy: -0.591
local terms energy: -353.237336
where:
bonds (distance) C4'-P energy: -67.681
bonds (distance) P-C4' energy: -70.087
flat angles C4'-P-C4' energy: -71.269
flat angles P-C4'-P energy: -47.914
tors. eta vs tors. theta energy: -96.286
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: 2, replica: 8
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -1159.340837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.340837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.971422 (E_RNA)
where:
Base-Base interactions energy: -809.895
where: short stacking energy: -336.744
Base-Backbone interact. energy: -0.206
local terms energy: -352.871065
where:
bonds (distance) C4'-P energy: -68.744
bonds (distance) P-C4' energy: -73.682
flat angles C4'-P-C4' energy: -64.640
flat angles P-C4'-P energy: -49.555
tors. eta vs tors. theta energy: -96.250
Dist. restrs. and SS energy: 3.631 (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: 3
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -1049.242635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.242635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.326743 (E_RNA)
where:
Base-Base interactions energy: -737.946
where: short stacking energy: -296.162
Base-Backbone interact. energy: -1.436
local terms energy: -314.943970
where:
bonds (distance) C4'-P energy: -62.044
bonds (distance) P-C4' energy: -54.679
flat angles C4'-P-C4' energy: -64.139
flat angles P-C4'-P energy: -43.884
tors. eta vs tors. theta energy: -90.198
Dist. restrs. and SS energy: 5.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -1037.336985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.336985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.703424 (E_RNA)
where:
Base-Base interactions energy: -744.747
where: short stacking energy: -304.170
Base-Backbone interact. energy: -1.624
local terms energy: -292.332210
where:
bonds (distance) C4'-P energy: -54.931
bonds (distance) P-C4' energy: -56.813
flat angles C4'-P-C4' energy: -61.271
flat angles P-C4'-P energy: -38.657
tors. eta vs tors. theta energy: -80.661
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -1013.920135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.920135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.212243 (E_RNA)
where:
Base-Base interactions energy: -709.508
where: short stacking energy: -285.713
Base-Backbone interact. energy: -0.242
local terms energy: -306.461379
where:
bonds (distance) C4'-P energy: -59.471
bonds (distance) P-C4' energy: -53.643
flat angles C4'-P-C4' energy: -73.371
flat angles P-C4'-P energy: -42.199
tors. eta vs tors. theta energy: -77.778
Dist. restrs. and SS energy: 2.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -918.648125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.648125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.372445 (E_RNA)
where:
Base-Base interactions energy: -681.205
where: short stacking energy: -273.358
Base-Backbone interact. energy: -0.752
local terms energy: -242.414829
where:
bonds (distance) C4'-P energy: -50.905
bonds (distance) P-C4' energy: -55.771
flat angles C4'-P-C4' energy: -45.774
flat angles P-C4'-P energy: -25.104
tors. eta vs tors. theta energy: -64.860
Dist. restrs. and SS energy: 5.724 (S_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: 113
Temperature: 1.285714
Total energy: -914.241172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.241172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.830708 (E_RNA)
where:
Base-Base interactions energy: -632.285
where: short stacking energy: -249.269
Base-Backbone interact. energy: 2.189
local terms energy: -293.734940
where:
bonds (distance) C4'-P energy: -55.026
bonds (distance) P-C4' energy: -62.188
flat angles C4'-P-C4' energy: -73.696
flat angles P-C4'-P energy: -50.158
tors. eta vs tors. theta energy: -52.667
Dist. restrs. and SS energy: 9.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -782.979274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.979274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.954299 (E_RNA)
where:
Base-Base interactions energy: -564.026
where: short stacking energy: -214.115
Base-Backbone interact. energy: -1.995
local terms energy: -237.933983
where:
bonds (distance) C4'-P energy: -46.663
bonds (distance) P-C4' energy: -50.558
flat angles C4'-P-C4' energy: -60.505
flat angles P-C4'-P energy: -34.240
tors. eta vs tors. theta energy: -45.968
Dist. restrs. and SS energy: 20.975 (S_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: 114
Temperature: 0.900000
Total energy: -1195.782497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.782497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.499114 (E_RNA)
where:
Base-Base interactions energy: -846.283
where: short stacking energy: -344.510
Base-Backbone interact. energy: -0.572
local terms energy: -350.643912
where:
bonds (distance) C4'-P energy: -64.431
bonds (distance) P-C4' energy: -66.407
flat angles C4'-P-C4' energy: -74.620
flat angles P-C4'-P energy: -48.039
tors. eta vs tors. theta energy: -97.146
Dist. restrs. and SS energy: 1.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -1166.077122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.077122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.777342 (E_RNA)
where:
Base-Base interactions energy: -814.134
where: short stacking energy: -334.437
Base-Backbone interact. energy: -1.180
local terms energy: -352.464036
where:
bonds (distance) C4'-P energy: -60.280
bonds (distance) P-C4' energy: -74.467
flat angles C4'-P-C4' energy: -75.732
flat angles P-C4'-P energy: -49.780
tors. eta vs tors. theta energy: -92.205
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -1048.412547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.412547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.387487 (E_RNA)
where:
Base-Base interactions energy: -736.858
where: short stacking energy: -281.809
Base-Backbone interact. energy: -0.137
local terms energy: -315.392068
where:
bonds (distance) C4'-P energy: -55.521
bonds (distance) P-C4' energy: -57.804
flat angles C4'-P-C4' energy: -78.939
flat angles P-C4'-P energy: -40.007
tors. eta vs tors. theta energy: -83.121
Dist. restrs. and SS energy: 3.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -1028.516768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.516768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.105599 (E_RNA)
where:
Base-Base interactions energy: -721.530
where: short stacking energy: -296.473
Base-Backbone interact. energy: -2.078
local terms energy: -307.497382
where:
bonds (distance) C4'-P energy: -64.770
bonds (distance) P-C4' energy: -56.348
flat angles C4'-P-C4' energy: -66.938
flat angles P-C4'-P energy: -40.462
tors. eta vs tors. theta energy: -78.979
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -979.840156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.840156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.722521 (E_RNA)
where:
Base-Base interactions energy: -693.928
where: short stacking energy: -289.636
Base-Backbone interact. energy: -0.689
local terms energy: -288.105964
where:
bonds (distance) C4'-P energy: -60.462
bonds (distance) P-C4' energy: -41.060
flat angles C4'-P-C4' energy: -69.835
flat angles P-C4'-P energy: -41.374
tors. eta vs tors. theta energy: -75.375
Dist. restrs. and SS energy: 2.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -928.415297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.415297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.481068 (E_RNA)
where:
Base-Base interactions energy: -669.563
where: short stacking energy: -262.081
Base-Backbone interact. energy: -1.366
local terms energy: -264.551953
where:
bonds (distance) C4'-P energy: -49.324
bonds (distance) P-C4' energy: -58.931
flat angles C4'-P-C4' energy: -56.549
flat angles P-C4'-P energy: -27.292
tors. eta vs tors. theta energy: -72.456
Dist. restrs. and SS energy: 7.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -919.718826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.718826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.715385 (E_RNA)
where:
Base-Base interactions energy: -654.525
where: short stacking energy: -259.621
Base-Backbone interact. energy: 0.283
local terms energy: -273.473819
where:
bonds (distance) C4'-P energy: -61.662
bonds (distance) P-C4' energy: -54.880
flat angles C4'-P-C4' energy: -68.224
flat angles P-C4'-P energy: -31.151
tors. eta vs tors. theta energy: -57.557
Dist. restrs. and SS energy: 7.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -843.461200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.461200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.505881 (E_RNA)
where:
Base-Base interactions energy: -591.126
where: short stacking energy: -243.624
Base-Backbone interact. energy: -1.180
local terms energy: -264.200299
where:
bonds (distance) C4'-P energy: -56.182
bonds (distance) P-C4' energy: -43.539
flat angles C4'-P-C4' energy: -65.241
flat angles P-C4'-P energy: -40.329
tors. eta vs tors. theta energy: -58.909
Dist. restrs. and SS energy: 13.045 (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: 7
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1208.560478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.560478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.343865 (E_RNA)
where:
Base-Base interactions energy: -871.219
where: short stacking energy: -353.479
Base-Backbone interact. energy: 1.013
local terms energy: -340.137406
where:
bonds (distance) C4'-P energy: -60.637
bonds (distance) P-C4' energy: -67.753
flat angles C4'-P-C4' energy: -74.598
flat angles P-C4'-P energy: -46.668
tors. eta vs tors. theta energy: -90.482
Dist. restrs. and SS energy: 1.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -1164.371566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.371566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.182008 (E_RNA)
where:
Base-Base interactions energy: -828.344
where: short stacking energy: -338.823
Base-Backbone interact. energy: -0.405
local terms energy: -337.433310
where:
bonds (distance) C4'-P energy: -67.063
bonds (distance) P-C4' energy: -60.138
flat angles C4'-P-C4' energy: -68.933
flat angles P-C4'-P energy: -45.097
tors. eta vs tors. theta energy: -96.202
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -1044.645079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.645079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.850639 (E_RNA)
where:
Base-Base interactions energy: -734.899
where: short stacking energy: -291.587
Base-Backbone interact. energy: -1.349
local terms energy: -312.603036
where:
bonds (distance) C4'-P energy: -59.329
bonds (distance) P-C4' energy: -62.209
flat angles C4'-P-C4' energy: -61.219
flat angles P-C4'-P energy: -47.000
tors. eta vs tors. theta energy: -82.846
Dist. restrs. and SS energy: 4.206 (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: 115
Temperature: 1.092857
Total energy: -1007.776382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.776382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.394965 (E_RNA)
where:
Base-Base interactions energy: -702.153
where: short stacking energy: -272.912
Base-Backbone interact. energy: -0.841
local terms energy: -306.401220
where:
bonds (distance) C4'-P energy: -61.369
bonds (distance) P-C4' energy: -59.995
flat angles C4'-P-C4' energy: -64.319
flat angles P-C4'-P energy: -51.637
tors. eta vs tors. theta energy: -69.081
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -971.783760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.783760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.431730 (E_RNA)
where:
Base-Base interactions energy: -686.101
where: short stacking energy: -269.213
Base-Backbone interact. energy: 0.552
local terms energy: -288.882318
where:
bonds (distance) C4'-P energy: -60.047
bonds (distance) P-C4' energy: -63.540
flat angles C4'-P-C4' energy: -64.918
flat angles P-C4'-P energy: -27.614
tors. eta vs tors. theta energy: -72.763
Dist. restrs. and SS energy: 2.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -923.900622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.900622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.980580 (E_RNA)
where:
Base-Base interactions energy: -646.545
where: short stacking energy: -268.871
Base-Backbone interact. energy: -0.563
local terms energy: -284.872057
where:
bonds (distance) C4'-P energy: -50.293
bonds (distance) P-C4' energy: -59.520
flat angles C4'-P-C4' energy: -63.241
flat angles P-C4'-P energy: -40.727
tors. eta vs tors. theta energy: -71.091
Dist. restrs. and SS energy: 8.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -899.718110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.718110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.603376 (E_RNA)
where:
Base-Base interactions energy: -632.996
where: short stacking energy: -262.433
Base-Backbone interact. energy: -2.194
local terms energy: -273.413379
where:
bonds (distance) C4'-P energy: -43.636
bonds (distance) P-C4' energy: -62.741
flat angles C4'-P-C4' energy: -63.089
flat angles P-C4'-P energy: -42.537
tors. eta vs tors. theta energy: -61.411
Dist. restrs. and SS energy: 8.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -806.306365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.306365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.157792 (E_RNA)
where:
Base-Base interactions energy: -571.468
where: short stacking energy: -226.771
Base-Backbone interact. energy: 1.187
local terms energy: -253.877144
where:
bonds (distance) C4'-P energy: -56.676
bonds (distance) P-C4' energy: -49.161
flat angles C4'-P-C4' energy: -63.851
flat angles P-C4'-P energy: -29.871
tors. eta vs tors. theta energy: -54.318
Dist. restrs. and SS energy: 17.851 (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: 7
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -1220.228076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.228076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.554539 (E_RNA)
where:
Base-Base interactions energy: -857.103
where: short stacking energy: -344.132
Base-Backbone interact. energy: -0.548
local terms energy: -363.903403
where:
bonds (distance) C4'-P energy: -73.782
bonds (distance) P-C4' energy: -68.013
flat angles C4'-P-C4' energy: -75.939
flat angles P-C4'-P energy: -48.388
tors. eta vs tors. theta energy: -97.781
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -1169.680418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.680418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.848246 (E_RNA)
where:
Base-Base interactions energy: -830.999
where: short stacking energy: -330.931
Base-Backbone interact. energy: -3.278
local terms energy: -337.571635
where:
bonds (distance) C4'-P energy: -59.697
bonds (distance) P-C4' energy: -65.670
flat angles C4'-P-C4' energy: -73.676
flat angles P-C4'-P energy: -48.022
tors. eta vs tors. theta energy: -90.507
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -1051.287167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.287167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.958067 (E_RNA)
where:
Base-Base interactions energy: -739.103
where: short stacking energy: -317.664
Base-Backbone interact. energy: -0.020
local terms energy: -315.835484
where:
bonds (distance) C4'-P energy: -56.725
bonds (distance) P-C4' energy: -64.305
flat angles C4'-P-C4' energy: -65.485
flat angles P-C4'-P energy: -50.417
tors. eta vs tors. theta energy: -78.903
Dist. restrs. and SS energy: 3.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -1006.589364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.589364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.163677 (E_RNA)
where:
Base-Base interactions energy: -712.903
where: short stacking energy: -292.971
Base-Backbone interact. energy: 2.611
local terms energy: -299.871963
where:
bonds (distance) C4'-P energy: -58.990
bonds (distance) P-C4' energy: -60.035
flat angles C4'-P-C4' energy: -63.824
flat angles P-C4'-P energy: -37.931
tors. eta vs tors. theta energy: -79.092
Dist. restrs. and SS energy: 3.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -999.318396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.318396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.635964 (E_RNA)
where:
Base-Base interactions energy: -689.286
where: short stacking energy: -264.434
Base-Backbone interact. energy: 0.113
local terms energy: -312.463007
where:
bonds (distance) C4'-P energy: -49.563
bonds (distance) P-C4' energy: -64.215
flat angles C4'-P-C4' energy: -70.470
flat angles P-C4'-P energy: -45.328
tors. eta vs tors. theta energy: -82.886
Dist. restrs. and SS energy: 2.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -923.867049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.867049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.383411 (E_RNA)
where:
Base-Base interactions energy: -645.959
where: short stacking energy: -252.418
Base-Backbone interact. energy: -0.422
local terms energy: -285.002213
where:
bonds (distance) C4'-P energy: -68.353
bonds (distance) P-C4' energy: -54.818
flat angles C4'-P-C4' energy: -58.437
flat angles P-C4'-P energy: -37.116
tors. eta vs tors. theta energy: -66.278
Dist. restrs. and SS energy: 7.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -897.714598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.714598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.712747 (E_RNA)
where:
Base-Base interactions energy: -640.155
where: short stacking energy: -262.675
Base-Backbone interact. energy: -0.810
local terms energy: -262.747350
where:
bonds (distance) C4'-P energy: -45.546
bonds (distance) P-C4' energy: -47.818
flat angles C4'-P-C4' energy: -62.720
flat angles P-C4'-P energy: -31.121
tors. eta vs tors. theta energy: -75.541
Dist. restrs. and SS energy: 5.998 (S_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: 116
Temperature: 1.350000
Total energy: -816.640634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.640634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.469209 (E_RNA)
where:
Base-Base interactions energy: -581.202
where: short stacking energy: -232.484
Base-Backbone interact. energy: -3.394
local terms energy: -247.873423
where:
bonds (distance) C4'-P energy: -37.538
bonds (distance) P-C4' energy: -52.862
flat angles C4'-P-C4' energy: -60.168
flat angles P-C4'-P energy: -28.863
tors. eta vs tors. theta energy: -68.443
Dist. restrs. and SS energy: 15.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1232.484886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.484886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.224455 (E_RNA)
where:
Base-Base interactions energy: -847.646
where: short stacking energy: -351.763
Base-Backbone interact. energy: -0.980
local terms energy: -384.598240
where:
bonds (distance) C4'-P energy: -72.635
bonds (distance) P-C4' energy: -65.020
flat angles C4'-P-C4' energy: -80.448
flat angles P-C4'-P energy: -66.247
tors. eta vs tors. theta energy: -100.249
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: 2, replica: 8
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -1157.785218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.785218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.747064 (E_RNA)
where:
Base-Base interactions energy: -820.619
where: short stacking energy: -317.800
Base-Backbone interact. energy: -0.815
local terms energy: -339.313329
where:
bonds (distance) C4'-P energy: -63.680
bonds (distance) P-C4' energy: -60.447
flat angles C4'-P-C4' energy: -69.034
flat angles P-C4'-P energy: -51.404
tors. eta vs tors. theta energy: -94.749
Dist. restrs. and SS energy: 2.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -1017.099191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.099191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.531108 (E_RNA)
where:
Base-Base interactions energy: -712.810
where: short stacking energy: -295.749
Base-Backbone interact. energy: -1.592
local terms energy: -308.129055
where:
bonds (distance) C4'-P energy: -62.221
bonds (distance) P-C4' energy: -62.301
flat angles C4'-P-C4' energy: -64.437
flat angles P-C4'-P energy: -44.081
tors. eta vs tors. theta energy: -75.088
Dist. restrs. and SS energy: 5.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -1031.701653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.701653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.990888 (E_RNA)
where:
Base-Base interactions energy: -723.245
where: short stacking energy: -292.790
Base-Backbone interact. energy: 0.113
local terms energy: -310.859431
where:
bonds (distance) C4'-P energy: -70.827
bonds (distance) P-C4' energy: -60.900
flat angles C4'-P-C4' energy: -61.986
flat angles P-C4'-P energy: -41.409
tors. eta vs tors. theta energy: -75.737
Dist. restrs. and SS energy: 2.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -1017.731558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.731558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.288495 (E_RNA)
where:
Base-Base interactions energy: -724.984
where: short stacking energy: -300.536
Base-Backbone interact. energy: -1.898
local terms energy: -298.406375
where:
bonds (distance) C4'-P energy: -59.145
bonds (distance) P-C4' energy: -52.214
flat angles C4'-P-C4' energy: -63.261
flat angles P-C4'-P energy: -44.851
tors. eta vs tors. theta energy: -78.935
Dist. restrs. and SS energy: 7.557 (S_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: 117
Temperature: 1.221429
Total energy: -934.813679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.813679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.575190 (E_RNA)
where:
Base-Base interactions energy: -664.366
where: short stacking energy: -270.969
Base-Backbone interact. energy: 0.108
local terms energy: -279.317477
where:
bonds (distance) C4'-P energy: -41.374
bonds (distance) P-C4' energy: -61.331
flat angles C4'-P-C4' energy: -61.090
flat angles P-C4'-P energy: -43.759
tors. eta vs tors. theta energy: -71.763
Dist. restrs. and SS energy: 8.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -923.836658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.836658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.096394 (E_RNA)
where:
Base-Base interactions energy: -680.230
where: short stacking energy: -280.963
Base-Backbone interact. energy: -1.257
local terms energy: -250.609333
where:
bonds (distance) C4'-P energy: -51.401
bonds (distance) P-C4' energy: -54.718
flat angles C4'-P-C4' energy: -55.091
flat angles P-C4'-P energy: -22.296
tors. eta vs tors. theta energy: -67.103
Dist. restrs. and SS energy: 8.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -824.480041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.480041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.479319 (E_RNA)
where:
Base-Base interactions energy: -598.200
where: short stacking energy: -243.699
Base-Backbone interact. energy: 0.826
local terms energy: -242.105424
where:
bonds (distance) C4'-P energy: -45.983
bonds (distance) P-C4' energy: -50.686
flat angles C4'-P-C4' energy: -59.608
flat angles P-C4'-P energy: -31.663
tors. eta vs tors. theta energy: -54.166
Dist. restrs. and SS energy: 14.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1189.932085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.932085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.595423 (E_RNA)
where:
Base-Base interactions energy: -843.999
where: short stacking energy: -354.370
Base-Backbone interact. energy: -0.922
local terms energy: -346.673911
where:
bonds (distance) C4'-P energy: -66.425
bonds (distance) P-C4' energy: -61.617
flat angles C4'-P-C4' energy: -77.900
flat angles P-C4'-P energy: -43.162
tors. eta vs tors. theta energy: -97.570
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -1166.188136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.188136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.705244 (E_RNA)
where:
Base-Base interactions energy: -824.469
where: short stacking energy: -326.295
Base-Backbone interact. energy: -1.086
local terms energy: -343.150061
where:
bonds (distance) C4'-P energy: -63.760
bonds (distance) P-C4' energy: -69.374
flat angles C4'-P-C4' energy: -71.578
flat angles P-C4'-P energy: -50.080
tors. eta vs tors. theta energy: -88.358
Dist. restrs. and SS energy: 2.517 (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: 5
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -1041.457051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.457051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.882621 (E_RNA)
where:
Base-Base interactions energy: -715.117
where: short stacking energy: -299.610
Base-Backbone interact. energy: -0.508
local terms energy: -328.257620
where:
bonds (distance) C4'-P energy: -54.475
bonds (distance) P-C4' energy: -63.936
flat angles C4'-P-C4' energy: -77.272
flat angles P-C4'-P energy: -51.435
tors. eta vs tors. theta energy: -81.140
Dist. restrs. and SS energy: 2.426 (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: 1
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -1023.171259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.171259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.200339 (E_RNA)
where:
Base-Base interactions energy: -724.353
where: short stacking energy: -304.080
Base-Backbone interact. energy: 2.466
local terms energy: -302.313492
where:
bonds (distance) C4'-P energy: -60.450
bonds (distance) P-C4' energy: -50.952
flat angles C4'-P-C4' energy: -61.599
flat angles P-C4'-P energy: -52.435
tors. eta vs tors. theta energy: -76.878
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -998.410101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.410101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.358923 (E_RNA)
where:
Base-Base interactions energy: -708.752
where: short stacking energy: -292.828
Base-Backbone interact. energy: 0.015
local terms energy: -298.622029
where:
bonds (distance) C4'-P energy: -51.745
bonds (distance) P-C4' energy: -62.700
flat angles C4'-P-C4' energy: -69.708
flat angles P-C4'-P energy: -43.559
tors. eta vs tors. theta energy: -70.910
Dist. restrs. and SS energy: 8.949 (S_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: 118
Temperature: 1.221429
Total energy: -951.788388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.788388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.637267 (E_RNA)
where:
Base-Base interactions energy: -676.159
where: short stacking energy: -286.129
Base-Backbone interact. energy: -1.277
local terms energy: -279.200795
where:
bonds (distance) C4'-P energy: -47.041
bonds (distance) P-C4' energy: -59.090
flat angles C4'-P-C4' energy: -63.371
flat angles P-C4'-P energy: -42.559
tors. eta vs tors. theta energy: -67.140
Dist. restrs. and SS energy: 4.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -926.848497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.848497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.816311 (E_RNA)
where:
Base-Base interactions energy: -660.071
where: short stacking energy: -274.991
Base-Backbone interact. energy: -1.049
local terms energy: -272.695625
where:
bonds (distance) C4'-P energy: -57.213
bonds (distance) P-C4' energy: -55.261
flat angles C4'-P-C4' energy: -54.931
flat angles P-C4'-P energy: -34.361
tors. eta vs tors. theta energy: -70.929
Dist. restrs. and SS energy: 6.968 (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: 2
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -775.431308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.431308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.698640 (E_RNA)
where:
Base-Base interactions energy: -547.412
where: short stacking energy: -220.504
Base-Backbone interact. energy: -0.305
local terms energy: -241.981598
where:
bonds (distance) C4'-P energy: -54.061
bonds (distance) P-C4' energy: -52.773
flat angles C4'-P-C4' energy: -55.147
flat angles P-C4'-P energy: -23.270
tors. eta vs tors. theta energy: -56.731
Dist. restrs. and SS energy: 14.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1207.607132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.607132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.764395 (E_RNA)
where:
Base-Base interactions energy: -843.643
where: short stacking energy: -355.164
Base-Backbone interact. energy: -1.211
local terms energy: -364.910178
where:
bonds (distance) C4'-P energy: -70.743
bonds (distance) P-C4' energy: -55.115
flat angles C4'-P-C4' energy: -84.465
flat angles P-C4'-P energy: -51.984
tors. eta vs tors. theta energy: -102.603
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -1153.607693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.607693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.735867 (E_RNA)
where:
Base-Base interactions energy: -808.307
where: short stacking energy: -328.831
Base-Backbone interact. energy: 0.572
local terms energy: -349.001091
where:
bonds (distance) C4'-P energy: -71.111
bonds (distance) P-C4' energy: -65.436
flat angles C4'-P-C4' energy: -73.650
flat angles P-C4'-P energy: -52.887
tors. eta vs tors. theta energy: -85.917
Dist. restrs. and SS energy: 3.128 (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: 5
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -1064.955025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.955025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.988975 (E_RNA)
where:
Base-Base interactions energy: -761.478
where: short stacking energy: -315.492
Base-Backbone interact. energy: 1.068
local terms energy: -306.579437
where:
bonds (distance) C4'-P energy: -57.393
bonds (distance) P-C4' energy: -55.845
flat angles C4'-P-C4' energy: -74.195
flat angles P-C4'-P energy: -39.237
tors. eta vs tors. theta energy: -79.909
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: 4, replica: 1
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -1029.991553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.991553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.243987 (E_RNA)
where:
Base-Base interactions energy: -733.630
where: short stacking energy: -308.635
Base-Backbone interact. energy: -1.234
local terms energy: -298.383320
where:
bonds (distance) C4'-P energy: -48.421
bonds (distance) P-C4' energy: -59.668
flat angles C4'-P-C4' energy: -68.235
flat angles P-C4'-P energy: -46.777
tors. eta vs tors. theta energy: -75.282
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -979.486938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.486938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.586440 (E_RNA)
where:
Base-Base interactions energy: -713.852
where: short stacking energy: -284.681
Base-Backbone interact. energy: -0.869
local terms energy: -273.865391
where:
bonds (distance) C4'-P energy: -39.026
bonds (distance) P-C4' energy: -64.606
flat angles C4'-P-C4' energy: -53.095
flat angles P-C4'-P energy: -36.638
tors. eta vs tors. theta energy: -80.501
Dist. restrs. and SS energy: 9.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -942.291155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.291155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.457811 (E_RNA)
where:
Base-Base interactions energy: -668.270
where: short stacking energy: -265.276
Base-Backbone interact. energy: -0.954
local terms energy: -279.233001
where:
bonds (distance) C4'-P energy: -47.678
bonds (distance) P-C4' energy: -54.704
flat angles C4'-P-C4' energy: -63.362
flat angles P-C4'-P energy: -40.532
tors. eta vs tors. theta energy: -72.957
Dist. restrs. and SS energy: 6.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -939.611559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.611559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.593956 (E_RNA)
where:
Base-Base interactions energy: -679.458
where: short stacking energy: -270.698
Base-Backbone interact. energy: 2.598
local terms energy: -267.734273
where:
bonds (distance) C4'-P energy: -59.406
bonds (distance) P-C4' energy: -47.321
flat angles C4'-P-C4' energy: -61.373
flat angles P-C4'-P energy: -35.012
tors. eta vs tors. theta energy: -64.623
Dist. restrs. and SS energy: 4.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -767.373323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.373323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.125656 (E_RNA)
where:
Base-Base interactions energy: -572.570
where: short stacking energy: -220.706
Base-Backbone interact. energy: -0.566
local terms energy: -211.989594
where:
bonds (distance) C4'-P energy: -30.563
bonds (distance) P-C4' energy: -50.782
flat angles C4'-P-C4' energy: -49.895
flat angles P-C4'-P energy: -29.212
tors. eta vs tors. theta energy: -51.538
Dist. restrs. and SS energy: 17.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1207.959850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.959850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.181634 (E_RNA)
where:
Base-Base interactions energy: -832.502
where: short stacking energy: -348.387
Base-Backbone interact. energy: -1.245
local terms energy: -376.364209
where:
bonds (distance) C4'-P energy: -64.385
bonds (distance) P-C4' energy: -72.185
flat angles C4'-P-C4' energy: -82.390
flat angles P-C4'-P energy: -59.562
tors. eta vs tors. theta energy: -97.842
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -1160.011492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.011492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.753728 (E_RNA)
where:
Base-Base interactions energy: -835.363
where: short stacking energy: -334.370
Base-Backbone interact. energy: 1.233
local terms energy: -329.623626
where:
bonds (distance) C4'-P energy: -59.356
bonds (distance) P-C4' energy: -65.860
flat angles C4'-P-C4' energy: -77.388
flat angles P-C4'-P energy: -41.781
tors. eta vs tors. theta energy: -85.238
Dist. restrs. and SS energy: 3.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -1034.451460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.451460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.010711 (E_RNA)
where:
Base-Base interactions energy: -734.748
where: short stacking energy: -307.023
Base-Backbone interact. energy: 2.788
local terms energy: -304.051054
where:
bonds (distance) C4'-P energy: -45.839
bonds (distance) P-C4' energy: -64.648
flat angles C4'-P-C4' energy: -66.652
flat angles P-C4'-P energy: -43.212
tors. eta vs tors. theta energy: -83.700
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -1033.091888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.091888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.376441 (E_RNA)
where:
Base-Base interactions energy: -727.481
where: short stacking energy: -292.883
Base-Backbone interact. energy: -0.530
local terms energy: -307.365183
where:
bonds (distance) C4'-P energy: -53.816
bonds (distance) P-C4' energy: -63.345
flat angles C4'-P-C4' energy: -70.563
flat angles P-C4'-P energy: -43.153
tors. eta vs tors. theta energy: -76.489
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -1004.099088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.099088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.290490 (E_RNA)
where:
Base-Base interactions energy: -708.780
where: short stacking energy: -283.245
Base-Backbone interact. energy: -0.862
local terms energy: -298.648610
where:
bonds (distance) C4'-P energy: -58.697
bonds (distance) P-C4' energy: -61.236
flat angles C4'-P-C4' energy: -59.061
flat angles P-C4'-P energy: -45.789
tors. eta vs tors. theta energy: -73.866
Dist. restrs. and SS energy: 4.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -961.427004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.427004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.487996 (E_RNA)
where:
Base-Base interactions energy: -672.251
where: short stacking energy: -269.607
Base-Backbone interact. energy: -1.288
local terms energy: -293.948535
where:
bonds (distance) C4'-P energy: -55.055
bonds (distance) P-C4' energy: -53.021
flat angles C4'-P-C4' energy: -66.457
flat angles P-C4'-P energy: -45.008
tors. eta vs tors. theta energy: -74.406
Dist. restrs. and SS energy: 6.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -928.565832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.565832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.516483 (E_RNA)
where:
Base-Base interactions energy: -658.967
where: short stacking energy: -261.751
Base-Backbone interact. energy: -1.677
local terms energy: -271.872590
where:
bonds (distance) C4'-P energy: -53.757
bonds (distance) P-C4' energy: -54.253
flat angles C4'-P-C4' energy: -66.287
flat angles P-C4'-P energy: -34.634
tors. eta vs tors. theta energy: -62.942
Dist. restrs. and SS energy: 3.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -774.057362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.057362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.158421 (E_RNA)
where:
Base-Base interactions energy: -552.425
where: short stacking energy: -221.480
Base-Backbone interact. energy: -1.088
local terms energy: -240.645579
where:
bonds (distance) C4'-P energy: -61.180
bonds (distance) P-C4' energy: -63.249
flat angles C4'-P-C4' energy: -46.623
flat angles P-C4'-P energy: -23.751
tors. eta vs tors. theta energy: -45.842
Dist. restrs. and SS energy: 20.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1204.103438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.103438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.303595 (E_RNA)
where:
Base-Base interactions energy: -834.691
where: short stacking energy: -360.525
Base-Backbone interact. energy: 0.465
local terms energy: -372.077291
where:
bonds (distance) C4'-P energy: -61.128
bonds (distance) P-C4' energy: -73.782
flat angles C4'-P-C4' energy: -79.767
flat angles P-C4'-P energy: -55.076
tors. eta vs tors. theta energy: -102.325
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -1148.798238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.798238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.625047 (E_RNA)
where:
Base-Base interactions energy: -823.590
where: short stacking energy: -320.682
Base-Backbone interact. energy: -1.423
local terms energy: -326.611985
where:
bonds (distance) C4'-P energy: -62.200
bonds (distance) P-C4' energy: -56.052
flat angles C4'-P-C4' energy: -68.224
flat angles P-C4'-P energy: -49.559
tors. eta vs tors. theta energy: -90.576
Dist. restrs. and SS energy: 2.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -1063.242192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.242192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.259202 (E_RNA)
where:
Base-Base interactions energy: -745.269
where: short stacking energy: -316.561
Base-Backbone interact. energy: -1.558
local terms energy: -318.432217
where:
bonds (distance) C4'-P energy: -55.735
bonds (distance) P-C4' energy: -65.327
flat angles C4'-P-C4' energy: -69.007
flat angles P-C4'-P energy: -51.364
tors. eta vs tors. theta energy: -76.999
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -997.485376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.485376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.703691 (E_RNA)
where:
Base-Base interactions energy: -689.486
where: short stacking energy: -278.210
Base-Backbone interact. energy: -1.294
local terms energy: -308.922742
where:
bonds (distance) C4'-P energy: -63.230
bonds (distance) P-C4' energy: -68.191
flat angles C4'-P-C4' energy: -68.301
flat angles P-C4'-P energy: -39.551
tors. eta vs tors. theta energy: -69.650
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -990.940056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.940056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.372330 (E_RNA)
where:
Base-Base interactions energy: -705.266
where: short stacking energy: -281.836
Base-Backbone interact. energy: -1.711
local terms energy: -292.395059
where:
bonds (distance) C4'-P energy: -54.929
bonds (distance) P-C4' energy: -44.739
flat angles C4'-P-C4' energy: -69.806
flat angles P-C4'-P energy: -43.476
tors. eta vs tors. theta energy: -79.445
Dist. restrs. and SS energy: 8.432 (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: 6
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -985.461551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.461551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.145992 (E_RNA)
where:
Base-Base interactions energy: -697.291
where: short stacking energy: -289.645
Base-Backbone interact. energy: -1.820
local terms energy: -293.034833
where:
bonds (distance) C4'-P energy: -64.435
bonds (distance) P-C4' energy: -51.300
flat angles C4'-P-C4' energy: -71.223
flat angles P-C4'-P energy: -37.232
tors. eta vs tors. theta energy: -68.844
Dist. restrs. and SS energy: 6.684 (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: 4
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -920.425317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.425317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.959674 (E_RNA)
where:
Base-Base interactions energy: -686.059
where: short stacking energy: -270.762
Base-Backbone interact. energy: 1.421
local terms energy: -242.322292
where:
bonds (distance) C4'-P energy: -56.236
bonds (distance) P-C4' energy: -53.335
flat angles C4'-P-C4' energy: -39.676
flat angles P-C4'-P energy: -25.963
tors. eta vs tors. theta energy: -67.112
Dist. restrs. and SS energy: 6.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -830.715822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.715822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.341493 (E_RNA)
where:
Base-Base interactions energy: -580.455
where: short stacking energy: -237.332
Base-Backbone interact. energy: -1.614
local terms energy: -262.272835
where:
bonds (distance) C4'-P energy: -62.075
bonds (distance) P-C4' energy: -67.876
flat angles C4'-P-C4' energy: -48.235
flat angles P-C4'-P energy: -28.505
tors. eta vs tors. theta energy: -55.582
Dist. restrs. and SS energy: 13.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1193.506031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.506031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.663155 (E_RNA)
where:
Base-Base interactions energy: -823.618
where: short stacking energy: -350.063
Base-Backbone interact. energy: -1.202
local terms energy: -370.842984
where:
bonds (distance) C4'-P energy: -67.172
bonds (distance) P-C4' energy: -74.595
flat angles C4'-P-C4' energy: -80.436
flat angles P-C4'-P energy: -49.580
tors. eta vs tors. theta energy: -99.060
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -1178.097287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.097287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.183845 (E_RNA)
where:
Base-Base interactions energy: -840.282
where: short stacking energy: -335.331
Base-Backbone interact. energy: 0.165
local terms energy: -341.067411
where:
bonds (distance) C4'-P energy: -61.866
bonds (distance) P-C4' energy: -70.517
flat angles C4'-P-C4' energy: -71.171
flat angles P-C4'-P energy: -49.794
tors. eta vs tors. theta energy: -87.719
Dist. restrs. and SS energy: 3.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -1052.884244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.884244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.410769 (E_RNA)
where:
Base-Base interactions energy: -748.466
where: short stacking energy: -311.405
Base-Backbone interact. energy: 0.688
local terms energy: -307.632226
where:
bonds (distance) C4'-P energy: -54.903
bonds (distance) P-C4' energy: -52.977
flat angles C4'-P-C4' energy: -71.968
flat angles P-C4'-P energy: -46.082
tors. eta vs tors. theta energy: -81.702
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -1038.928980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.928980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.680619 (E_RNA)
where:
Base-Base interactions energy: -731.993
where: short stacking energy: -292.005
Base-Backbone interact. energy: -0.549
local terms energy: -308.139005
where:
bonds (distance) C4'-P energy: -57.253
bonds (distance) P-C4' energy: -60.240
flat angles C4'-P-C4' energy: -66.946
flat angles P-C4'-P energy: -47.814
tors. eta vs tors. theta energy: -75.886
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -1002.382762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.382762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.979171 (E_RNA)
where:
Base-Base interactions energy: -708.178
where: short stacking energy: -289.042
Base-Backbone interact. energy: -1.776
local terms energy: -298.025166
where:
bonds (distance) C4'-P energy: -52.414
bonds (distance) P-C4' energy: -65.209
flat angles C4'-P-C4' energy: -58.885
flat angles P-C4'-P energy: -35.077
tors. eta vs tors. theta energy: -86.439
Dist. restrs. and SS energy: 5.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -976.608590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.608590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.194767 (E_RNA)
where:
Base-Base interactions energy: -708.101
where: short stacking energy: -287.530
Base-Backbone interact. energy: 0.205
local terms energy: -270.298264
where:
bonds (distance) C4'-P energy: -43.468
bonds (distance) P-C4' energy: -55.073
flat angles C4'-P-C4' energy: -62.695
flat angles P-C4'-P energy: -36.492
tors. eta vs tors. theta energy: -72.572
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -932.464780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.464780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.635918 (E_RNA)
where:
Base-Base interactions energy: -668.757
where: short stacking energy: -264.029
Base-Backbone interact. energy: 3.625
local terms energy: -272.503194
where:
bonds (distance) C4'-P energy: -47.163
bonds (distance) P-C4' energy: -54.993
flat angles C4'-P-C4' energy: -60.537
flat angles P-C4'-P energy: -43.813
tors. eta vs tors. theta energy: -65.997
Dist. restrs. and SS energy: 5.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -767.944507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.944507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.254627 (E_RNA)
where:
Base-Base interactions energy: -553.702
where: short stacking energy: -210.497
Base-Backbone interact. energy: -1.470
local terms energy: -224.082197
where:
bonds (distance) C4'-P energy: -43.551
bonds (distance) P-C4' energy: -53.728
flat angles C4'-P-C4' energy: -48.822
flat angles P-C4'-P energy: -28.081
tors. eta vs tors. theta energy: -49.900
Dist. restrs. and SS energy: 11.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1202.230998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.230998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.225176 (E_RNA)
where:
Base-Base interactions energy: -835.695
where: short stacking energy: -345.015
Base-Backbone interact. energy: -1.830
local terms energy: -365.974224
where:
bonds (distance) C4'-P energy: -70.754
bonds (distance) P-C4' energy: -65.641
flat angles C4'-P-C4' energy: -76.783
flat angles P-C4'-P energy: -52.350
tors. eta vs tors. theta energy: -100.447
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -1179.785113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.785113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.326447 (E_RNA)
where:
Base-Base interactions energy: -832.995
where: short stacking energy: -340.033
Base-Backbone interact. energy: -0.866
local terms energy: -348.465569
where:
bonds (distance) C4'-P energy: -64.354
bonds (distance) P-C4' energy: -67.178
flat angles C4'-P-C4' energy: -69.611
flat angles P-C4'-P energy: -48.633
tors. eta vs tors. theta energy: -98.690
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -1042.727973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.727973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.253573 (E_RNA)
where:
Base-Base interactions energy: -724.580
where: short stacking energy: -309.298
Base-Backbone interact. energy: -0.227
local terms energy: -321.446094
where:
bonds (distance) C4'-P energy: -61.607
bonds (distance) P-C4' energy: -61.587
flat angles C4'-P-C4' energy: -70.218
flat angles P-C4'-P energy: -52.759
tors. eta vs tors. theta energy: -75.274
Dist. restrs. and SS energy: 3.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -1014.221151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.221151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.378423 (E_RNA)
where:
Base-Base interactions energy: -714.496
where: short stacking energy: -317.172
Base-Backbone interact. energy: 0.096
local terms energy: -302.977993
where:
bonds (distance) C4'-P energy: -60.192
bonds (distance) P-C4' energy: -54.805
flat angles C4'-P-C4' energy: -71.900
flat angles P-C4'-P energy: -38.110
tors. eta vs tors. theta energy: -77.971
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -965.243449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.243449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.593759 (E_RNA)
where:
Base-Base interactions energy: -667.514
where: short stacking energy: -284.031
Base-Backbone interact. energy: 0.882
local terms energy: -304.961887
where:
bonds (distance) C4'-P energy: -56.024
bonds (distance) P-C4' energy: -65.414
flat angles C4'-P-C4' energy: -59.863
flat angles P-C4'-P energy: -42.982
tors. eta vs tors. theta energy: -80.679
Dist. restrs. and SS energy: 6.350 (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: 4
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -976.630520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.630520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.659505 (E_RNA)
where:
Base-Base interactions energy: -694.698
where: short stacking energy: -265.195
Base-Backbone interact. energy: -0.756
local terms energy: -285.206020
where:
bonds (distance) C4'-P energy: -55.328
bonds (distance) P-C4' energy: -52.977
flat angles C4'-P-C4' energy: -66.766
flat angles P-C4'-P energy: -42.811
tors. eta vs tors. theta energy: -67.324
Dist. restrs. and SS energy: 4.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -961.337256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.337256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.728107 (E_RNA)
where:
Base-Base interactions energy: -684.438
where: short stacking energy: -269.897
Base-Backbone interact. energy: -1.373
local terms energy: -281.916933
where:
bonds (distance) C4'-P energy: -61.649
bonds (distance) P-C4' energy: -56.869
flat angles C4'-P-C4' energy: -57.481
flat angles P-C4'-P energy: -33.662
tors. eta vs tors. theta energy: -72.256
Dist. restrs. and SS energy: 6.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -739.310679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.310679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.056484 (E_RNA)
where:
Base-Base interactions energy: -562.269
where: short stacking energy: -223.578
Base-Backbone interact. energy: -1.314
local terms energy: -184.473328
where:
bonds (distance) C4'-P energy: -39.785
bonds (distance) P-C4' energy: -46.505
flat angles C4'-P-C4' energy: -42.678
flat angles P-C4'-P energy: -8.576
tors. eta vs tors. theta energy: -46.929
Dist. restrs. and SS energy: 8.746 (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: 7
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1214.049496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.049496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.008306 (E_RNA)
where:
Base-Base interactions energy: -839.639
where: short stacking energy: -351.885
Base-Backbone interact. energy: -1.402
local terms energy: -373.968018
where:
bonds (distance) C4'-P energy: -64.902
bonds (distance) P-C4' energy: -65.860
flat angles C4'-P-C4' energy: -80.988
flat angles P-C4'-P energy: -57.127
tors. eta vs tors. theta energy: -105.091
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -1171.700496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.700496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.907298 (E_RNA)
where:
Base-Base interactions energy: -822.926
where: short stacking energy: -344.447
Base-Backbone interact. energy: 1.278
local terms energy: -352.259860
where:
bonds (distance) C4'-P energy: -67.571
bonds (distance) P-C4' energy: -62.585
flat angles C4'-P-C4' energy: -72.756
flat angles P-C4'-P energy: -53.780
tors. eta vs tors. theta energy: -95.568
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -1062.026486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.026486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.741726 (E_RNA)
where:
Base-Base interactions energy: -743.322
where: short stacking energy: -318.301
Base-Backbone interact. energy: -1.882
local terms energy: -319.537666
where:
bonds (distance) C4'-P energy: -61.205
bonds (distance) P-C4' energy: -54.832
flat angles C4'-P-C4' energy: -70.538
flat angles P-C4'-P energy: -49.991
tors. eta vs tors. theta energy: -82.971
Dist. restrs. and SS energy: 2.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -1018.368532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.368532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.663162 (E_RNA)
where:
Base-Base interactions energy: -722.297
where: short stacking energy: -295.033
Base-Backbone interact. energy: -1.688
local terms energy: -298.677959
where:
bonds (distance) C4'-P energy: -70.752
bonds (distance) P-C4' energy: -38.338
flat angles C4'-P-C4' energy: -65.937
flat angles P-C4'-P energy: -46.405
tors. eta vs tors. theta energy: -77.246
Dist. restrs. and SS energy: 4.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -971.028419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.028419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.830222 (E_RNA)
where:
Base-Base interactions energy: -714.737
where: short stacking energy: -287.996
Base-Backbone interact. energy: -0.103
local terms energy: -258.990818
where:
bonds (distance) C4'-P energy: -35.915
bonds (distance) P-C4' energy: -55.471
flat angles C4'-P-C4' energy: -51.069
flat angles P-C4'-P energy: -40.437
tors. eta vs tors. theta energy: -76.099
Dist. restrs. and SS energy: 2.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -958.482428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.482428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.185974 (E_RNA)
where:
Base-Base interactions energy: -668.302
where: short stacking energy: -283.939
Base-Backbone interact. energy: 1.556
local terms energy: -297.440482
where:
bonds (distance) C4'-P energy: -56.143
bonds (distance) P-C4' energy: -59.260
flat angles C4'-P-C4' energy: -63.326
flat angles P-C4'-P energy: -39.632
tors. eta vs tors. theta energy: -79.079
Dist. restrs. and SS energy: 5.704 (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: 3
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -892.647357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.647357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.541226 (E_RNA)
where:
Base-Base interactions energy: -643.995
where: short stacking energy: -261.356
Base-Backbone interact. energy: -1.708
local terms energy: -253.575924
where:
bonds (distance) C4'-P energy: -50.320
bonds (distance) P-C4' energy: -48.590
flat angles C4'-P-C4' energy: -60.779
flat angles P-C4'-P energy: -31.408
tors. eta vs tors. theta energy: -62.479
Dist. restrs. and SS energy: 4.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -764.864642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.864642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.173437 (E_RNA)
where:
Base-Base interactions energy: -565.103
where: short stacking energy: -225.984
Base-Backbone interact. energy: -0.653
local terms energy: -210.416914
where:
bonds (distance) C4'-P energy: -57.928
bonds (distance) P-C4' energy: -44.486
flat angles C4'-P-C4' energy: -45.742
flat angles P-C4'-P energy: -16.183
tors. eta vs tors. theta energy: -46.078
Dist. restrs. and SS energy: 11.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1214.313036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.313036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.576646 (E_RNA)
where:
Base-Base interactions energy: -842.983
where: short stacking energy: -346.726
Base-Backbone interact. energy: -0.385
local terms energy: -373.208207
where:
bonds (distance) C4'-P energy: -68.099
bonds (distance) P-C4' energy: -73.300
flat angles C4'-P-C4' energy: -75.718
flat angles P-C4'-P energy: -53.305
tors. eta vs tors. theta energy: -102.785
Dist. restrs. and SS energy: 2.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -1172.267730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.267730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.793512 (E_RNA)
where:
Base-Base interactions energy: -822.082
where: short stacking energy: -333.613
Base-Backbone interact. energy: -0.410
local terms energy: -351.302012
where:
bonds (distance) C4'-P energy: -56.009
bonds (distance) P-C4' energy: -64.146
flat angles C4'-P-C4' energy: -79.056
flat angles P-C4'-P energy: -56.541
tors. eta vs tors. theta energy: -95.550
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -1097.807442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.807442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.890687 (E_RNA)
where:
Base-Base interactions energy: -762.720
where: short stacking energy: -328.849
Base-Backbone interact. energy: 0.379
local terms energy: -339.550144
where:
bonds (distance) C4'-P energy: -62.275
bonds (distance) P-C4' energy: -69.107
flat angles C4'-P-C4' energy: -77.377
flat angles P-C4'-P energy: -52.681
tors. eta vs tors. theta energy: -78.111
Dist. restrs. and SS energy: 4.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -1022.442843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.442843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.292746 (E_RNA)
where:
Base-Base interactions energy: -708.746
where: short stacking energy: -288.255
Base-Backbone interact. energy: -0.603
local terms energy: -315.944170
where:
bonds (distance) C4'-P energy: -62.707
bonds (distance) P-C4' energy: -56.772
flat angles C4'-P-C4' energy: -71.846
flat angles P-C4'-P energy: -40.503
tors. eta vs tors. theta energy: -84.116
Dist. restrs. and SS energy: 2.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -998.820720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.820720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.194705 (E_RNA)
where:
Base-Base interactions energy: -705.056
where: short stacking energy: -285.324
Base-Backbone interact. energy: -1.000
local terms energy: -300.138520
where:
bonds (distance) C4'-P energy: -58.721
bonds (distance) P-C4' energy: -54.459
flat angles C4'-P-C4' energy: -66.666
flat angles P-C4'-P energy: -41.743
tors. eta vs tors. theta energy: -78.549
Dist. restrs. and SS energy: 7.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -955.799361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.799361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.036399 (E_RNA)
where:
Base-Base interactions energy: -653.615
where: short stacking energy: -264.584
Base-Backbone interact. energy: 1.832
local terms energy: -308.252558
where:
bonds (distance) C4'-P energy: -66.962
bonds (distance) P-C4' energy: -53.725
flat angles C4'-P-C4' energy: -69.714
flat angles P-C4'-P energy: -46.618
tors. eta vs tors. theta energy: -71.234
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -872.126692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.126692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.561101 (E_RNA)
where:
Base-Base interactions energy: -625.949
where: short stacking energy: -249.231
Base-Backbone interact. energy: -2.528
local terms energy: -253.083282
where:
bonds (distance) C4'-P energy: -47.096
bonds (distance) P-C4' energy: -51.358
flat angles C4'-P-C4' energy: -53.782
flat angles P-C4'-P energy: -26.486
tors. eta vs tors. theta energy: -74.361
Dist. restrs. and SS energy: 9.434 (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: 2
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -766.261408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.261408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.955892 (E_RNA)
where:
Base-Base interactions energy: -553.709
where: short stacking energy: -199.605
Base-Backbone interact. energy: -1.766
local terms energy: -220.481170
where:
bonds (distance) C4'-P energy: -46.405
bonds (distance) P-C4' energy: -46.048
flat angles C4'-P-C4' energy: -55.068
flat angles P-C4'-P energy: -31.009
tors. eta vs tors. theta energy: -41.952
Dist. restrs. and SS energy: 9.694 (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: 7
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1228.901300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.901300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.696258 (E_RNA)
where:
Base-Base interactions energy: -848.010
where: short stacking energy: -354.074
Base-Backbone interact. energy: -0.811
local terms energy: -382.167796
where:
bonds (distance) C4'-P energy: -72.758
bonds (distance) P-C4' energy: -70.096
flat angles C4'-P-C4' energy: -81.637
flat angles P-C4'-P energy: -51.807
tors. eta vs tors. theta energy: -105.871
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -1181.811029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.811029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.357824 (E_RNA)
where:
Base-Base interactions energy: -846.548
where: short stacking energy: -347.974
Base-Backbone interact. energy: -3.032
local terms energy: -334.778190
where:
bonds (distance) C4'-P energy: -62.351
bonds (distance) P-C4' energy: -62.276
flat angles C4'-P-C4' energy: -71.317
flat angles P-C4'-P energy: -37.069
tors. eta vs tors. theta energy: -101.765
Dist. restrs. and SS energy: 2.547 (S_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: 126
Temperature: 1.028571
Total energy: -1101.704901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.704901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.323548 (E_RNA)
where:
Base-Base interactions energy: -790.609
where: short stacking energy: -323.752
Base-Backbone interact. energy: 2.940
local terms energy: -314.653846
where:
bonds (distance) C4'-P energy: -58.762
bonds (distance) P-C4' energy: -63.665
flat angles C4'-P-C4' energy: -62.319
flat angles P-C4'-P energy: -48.802
tors. eta vs tors. theta energy: -81.105
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: 4, replica: 5
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -1026.666923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.666923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.001665 (E_RNA)
where:
Base-Base interactions energy: -716.144
where: short stacking energy: -288.273
Base-Backbone interact. energy: 2.132
local terms energy: -314.989532
where:
bonds (distance) C4'-P energy: -57.632
bonds (distance) P-C4' energy: -60.755
flat angles C4'-P-C4' energy: -70.073
flat angles P-C4'-P energy: -46.326
tors. eta vs tors. theta energy: -80.204
Dist. restrs. and SS energy: 2.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -1006.944585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.944585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.896672 (E_RNA)
where:
Base-Base interactions energy: -699.862
where: short stacking energy: -283.447
Base-Backbone interact. energy: 0.515
local terms energy: -313.549009
where:
bonds (distance) C4'-P energy: -58.348
bonds (distance) P-C4' energy: -52.647
flat angles C4'-P-C4' energy: -76.286
flat angles P-C4'-P energy: -52.935
tors. eta vs tors. theta energy: -73.333
Dist. restrs. and SS energy: 5.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -941.713951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.713951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.404144 (E_RNA)
where:
Base-Base interactions energy: -673.524
where: short stacking energy: -262.639
Base-Backbone interact. energy: -1.405
local terms energy: -272.474914
where:
bonds (distance) C4'-P energy: -45.525
bonds (distance) P-C4' energy: -54.614
flat angles C4'-P-C4' energy: -61.867
flat angles P-C4'-P energy: -42.284
tors. eta vs tors. theta energy: -68.185
Dist. restrs. and SS energy: 5.690 (S_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: 126
Temperature: 1.285714
Total energy: -896.379424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.379424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.248420 (E_RNA)
where:
Base-Base interactions energy: -628.790
where: short stacking energy: -241.143
Base-Backbone interact. energy: 1.107
local terms energy: -280.776221
where:
bonds (distance) C4'-P energy: -43.974
bonds (distance) P-C4' energy: -67.813
flat angles C4'-P-C4' energy: -60.778
flat angles P-C4'-P energy: -39.762
tors. eta vs tors. theta energy: -68.449
Dist. restrs. and SS energy: 11.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -734.620266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.620266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.689090 (E_RNA)
where:
Base-Base interactions energy: -525.992
where: short stacking energy: -214.040
Base-Backbone interact. energy: 1.419
local terms energy: -223.116356
where:
bonds (distance) C4'-P energy: -38.120
bonds (distance) P-C4' energy: -60.474
flat angles C4'-P-C4' energy: -45.225
flat angles P-C4'-P energy: -24.723
tors. eta vs tors. theta energy: -54.575
Dist. restrs. and SS energy: 13.069 (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: 7
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1197.901390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.901390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.565636 (E_RNA)
where:
Base-Base interactions energy: -845.947
where: short stacking energy: -349.897
Base-Backbone interact. energy: -0.437
local terms energy: -354.181499
where:
bonds (distance) C4'-P energy: -61.511
bonds (distance) P-C4' energy: -71.166
flat angles C4'-P-C4' energy: -72.061
flat angles P-C4'-P energy: -52.765
tors. eta vs tors. theta energy: -96.678
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -1131.421192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.421192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.774510 (E_RNA)
where:
Base-Base interactions energy: -795.628
where: short stacking energy: -322.343
Base-Backbone interact. energy: 0.788
local terms energy: -336.934733
where:
bonds (distance) C4'-P energy: -65.131
bonds (distance) P-C4' energy: -67.243
flat angles C4'-P-C4' energy: -77.984
flat angles P-C4'-P energy: -41.377
tors. eta vs tors. theta energy: -85.200
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: 8
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -1156.879970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.879970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.886972 (E_RNA)
where:
Base-Base interactions energy: -817.469
where: short stacking energy: -333.447
Base-Backbone interact. energy: 0.122
local terms energy: -341.539612
where:
bonds (distance) C4'-P energy: -69.104
bonds (distance) P-C4' energy: -62.645
flat angles C4'-P-C4' energy: -66.503
flat angles P-C4'-P energy: -52.390
tors. eta vs tors. theta energy: -90.898
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -1022.487240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.487240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.356163 (E_RNA)
where:
Base-Base interactions energy: -723.240
where: short stacking energy: -306.967
Base-Backbone interact. energy: -1.296
local terms energy: -301.820211
where:
bonds (distance) C4'-P energy: -59.798
bonds (distance) P-C4' energy: -49.969
flat angles C4'-P-C4' energy: -66.055
flat angles P-C4'-P energy: -40.535
tors. eta vs tors. theta energy: -85.463
Dist. restrs. and SS energy: 3.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -1004.346858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.346858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.479730 (E_RNA)
where:
Base-Base interactions energy: -710.700
where: short stacking energy: -301.755
Base-Backbone interact. energy: 1.845
local terms energy: -300.624176
where:
bonds (distance) C4'-P energy: -57.440
bonds (distance) P-C4' energy: -50.130
flat angles C4'-P-C4' energy: -69.354
flat angles P-C4'-P energy: -41.221
tors. eta vs tors. theta energy: -82.479
Dist. restrs. and SS energy: 5.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -951.303626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.303626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.317233 (E_RNA)
where:
Base-Base interactions energy: -681.524
where: short stacking energy: -266.865
Base-Backbone interact. energy: -1.428
local terms energy: -271.365845
where:
bonds (distance) C4'-P energy: -53.409
bonds (distance) P-C4' energy: -49.224
flat angles C4'-P-C4' energy: -64.321
flat angles P-C4'-P energy: -47.568
tors. eta vs tors. theta energy: -56.843
Dist. restrs. and SS energy: 3.014 (S_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: 127
Temperature: 1.285714
Total energy: -925.848633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.848633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.862934 (E_RNA)
where:
Base-Base interactions energy: -667.602
where: short stacking energy: -264.797
Base-Backbone interact. energy: -1.660
local terms energy: -259.600707
where:
bonds (distance) C4'-P energy: -41.903
bonds (distance) P-C4' energy: -51.787
flat angles C4'-P-C4' energy: -58.204
flat angles P-C4'-P energy: -46.639
tors. eta vs tors. theta energy: -61.068
Dist. restrs. and SS energy: 3.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -745.701133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.701133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.417455 (E_RNA)
where:
Base-Base interactions energy: -539.139
where: short stacking energy: -233.888
Base-Backbone interact. energy: -2.251
local terms energy: -229.028078
where:
bonds (distance) C4'-P energy: -56.195
bonds (distance) P-C4' energy: -57.898
flat angles C4'-P-C4' energy: -49.248
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -44.500
Dist. restrs. and SS energy: 24.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1177.752181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.752181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.066724 (E_RNA)
where:
Base-Base interactions energy: -831.074
where: short stacking energy: -333.662
Base-Backbone interact. energy: -0.867
local terms energy: -348.124985
where:
bonds (distance) C4'-P energy: -66.388
bonds (distance) P-C4' energy: -75.472
flat angles C4'-P-C4' energy: -68.150
flat angles P-C4'-P energy: -47.332
tors. eta vs tors. theta energy: -90.783
Dist. restrs. and SS energy: 2.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -1152.778004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.778004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.236693 (E_RNA)
where:
Base-Base interactions energy: -821.074
where: short stacking energy: -337.483
Base-Backbone interact. energy: -0.180
local terms energy: -331.982215
where:
bonds (distance) C4'-P energy: -52.576
bonds (distance) P-C4' energy: -59.757
flat angles C4'-P-C4' energy: -78.760
flat angles P-C4'-P energy: -54.299
tors. eta vs tors. theta energy: -86.590
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: 3, replica: 8
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -1152.684294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.684294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.118623 (E_RNA)
where:
Base-Base interactions energy: -814.525
where: short stacking energy: -323.656
Base-Backbone interact. energy: -0.490
local terms energy: -339.103252
where:
bonds (distance) C4'-P energy: -61.743
bonds (distance) P-C4' energy: -58.384
flat angles C4'-P-C4' energy: -75.588
flat angles P-C4'-P energy: -51.566
tors. eta vs tors. theta energy: -91.822
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: 4, replica: 5
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -1021.140151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.140151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.688830 (E_RNA)
where:
Base-Base interactions energy: -720.252
where: short stacking energy: -310.484
Base-Backbone interact. energy: -0.647
local terms energy: -306.790113
where:
bonds (distance) C4'-P energy: -47.691
bonds (distance) P-C4' energy: -65.558
flat angles C4'-P-C4' energy: -66.801
flat angles P-C4'-P energy: -43.362
tors. eta vs tors. theta energy: -83.378
Dist. restrs. and SS energy: 6.549 (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: 4
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -1014.009454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.009454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.713963 (E_RNA)
where:
Base-Base interactions energy: -726.843
where: short stacking energy: -300.042
Base-Backbone interact. energy: 0.912
local terms energy: -290.782900
where:
bonds (distance) C4'-P energy: -58.010
bonds (distance) P-C4' energy: -53.185
flat angles C4'-P-C4' energy: -70.218
flat angles P-C4'-P energy: -31.674
tors. eta vs tors. theta energy: -77.695
Dist. restrs. and SS energy: 2.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -956.123168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.123168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.474597 (E_RNA)
where:
Base-Base interactions energy: -665.255
where: short stacking energy: -260.016
Base-Backbone interact. energy: -0.621
local terms energy: -293.598359
where:
bonds (distance) C4'-P energy: -49.954
bonds (distance) P-C4' energy: -62.101
flat angles C4'-P-C4' energy: -67.008
flat angles P-C4'-P energy: -42.501
tors. eta vs tors. theta energy: -72.034
Dist. restrs. and SS energy: 3.351 (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: 3
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -913.476204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.476204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.997488 (E_RNA)
where:
Base-Base interactions energy: -653.317
where: short stacking energy: -247.851
Base-Backbone interact. energy: -0.844
local terms energy: -262.836049
where:
bonds (distance) C4'-P energy: -56.432
bonds (distance) P-C4' energy: -56.887
flat angles C4'-P-C4' energy: -54.850
flat angles P-C4'-P energy: -24.545
tors. eta vs tors. theta energy: -70.122
Dist. restrs. and SS energy: 3.521 (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: 2
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -778.424404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.424404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.876731 (E_RNA)
where:
Base-Base interactions energy: -568.387
where: short stacking energy: -213.491
Base-Backbone interact. energy: 5.571
local terms energy: -234.060591
where:
bonds (distance) C4'-P energy: -38.926
bonds (distance) P-C4' energy: -62.056
flat angles C4'-P-C4' energy: -61.274
flat angles P-C4'-P energy: -28.423
tors. eta vs tors. theta energy: -43.381
Dist. restrs. and SS energy: 18.452 (S_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: 129
Temperature: 0.900000
Total energy: -1196.946425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.946425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.464822 (E_RNA)
where:
Base-Base interactions energy: -838.249
where: short stacking energy: -353.506
Base-Backbone interact. energy: -0.617
local terms energy: -359.598564
where:
bonds (distance) C4'-P energy: -59.839
bonds (distance) P-C4' energy: -76.952
flat angles C4'-P-C4' energy: -72.691
flat angles P-C4'-P energy: -47.519
tors. eta vs tors. theta energy: -102.597
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -1200.144087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.144087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.071500 (E_RNA)
where:
Base-Base interactions energy: -837.173
where: short stacking energy: -345.850
Base-Backbone interact. energy: -0.982
local terms energy: -364.917129
where:
bonds (distance) C4'-P energy: -59.261
bonds (distance) P-C4' energy: -73.791
flat angles C4'-P-C4' energy: -78.427
flat angles P-C4'-P energy: -51.067
tors. eta vs tors. theta energy: -102.372
Dist. restrs. and SS energy: 2.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -1120.923087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.923087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.784673 (E_RNA)
where:
Base-Base interactions energy: -799.127
where: short stacking energy: -326.260
Base-Backbone interact. energy: 2.547
local terms energy: -325.205372
where:
bonds (distance) C4'-P energy: -56.134
bonds (distance) P-C4' energy: -61.081
flat angles C4'-P-C4' energy: -73.288
flat angles P-C4'-P energy: -55.897
tors. eta vs tors. theta energy: -78.805
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -1023.197736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.197736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.809229 (E_RNA)
where:
Base-Base interactions energy: -728.229
where: short stacking energy: -293.969
Base-Backbone interact. energy: 2.746
local terms energy: -300.325854
where:
bonds (distance) C4'-P energy: -61.389
bonds (distance) P-C4' energy: -51.387
flat angles C4'-P-C4' energy: -56.909
flat angles P-C4'-P energy: -50.202
tors. eta vs tors. theta energy: -80.439
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -990.984710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.984710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.769466 (E_RNA)
where:
Base-Base interactions energy: -714.163
where: short stacking energy: -309.562
Base-Backbone interact. energy: 0.509
local terms energy: -283.115837
where:
bonds (distance) C4'-P energy: -60.619
bonds (distance) P-C4' energy: -49.342
flat angles C4'-P-C4' energy: -61.564
flat angles P-C4'-P energy: -31.189
tors. eta vs tors. theta energy: -80.402
Dist. restrs. and SS energy: 5.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -925.976287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.976287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.032460 (E_RNA)
where:
Base-Base interactions energy: -649.772
where: short stacking energy: -244.867
Base-Backbone interact. energy: -0.834
local terms energy: -282.426519
where:
bonds (distance) C4'-P energy: -56.731
bonds (distance) P-C4' energy: -70.924
flat angles C4'-P-C4' energy: -55.675
flat angles P-C4'-P energy: -37.396
tors. eta vs tors. theta energy: -61.701
Dist. restrs. and SS energy: 7.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -924.187246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.187246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.624848 (E_RNA)
where:
Base-Base interactions energy: -670.608
where: short stacking energy: -256.932
Base-Backbone interact. energy: 0.374
local terms energy: -261.391025
where:
bonds (distance) C4'-P energy: -65.910
bonds (distance) P-C4' energy: -39.849
flat angles C4'-P-C4' energy: -56.038
flat angles P-C4'-P energy: -22.575
tors. eta vs tors. theta energy: -77.017
Dist. restrs. and SS energy: 7.438 (S_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: 129
Temperature: 1.350000
Total energy: -797.139626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.139626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.902761 (E_RNA)
where:
Base-Base interactions energy: -590.735
where: short stacking energy: -210.436
Base-Backbone interact. energy: 0.408
local terms energy: -215.575283
where:
bonds (distance) C4'-P energy: -46.039
bonds (distance) P-C4' energy: -33.518
flat angles C4'-P-C4' energy: -53.807
flat angles P-C4'-P energy: -27.210
tors. eta vs tors. theta energy: -55.000
Dist. restrs. and SS energy: 8.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1237.791706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.791706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.878579 (E_RNA)
where:
Base-Base interactions energy: -873.590
where: short stacking energy: -353.010
Base-Backbone interact. energy: -0.902
local terms energy: -365.386318
where:
bonds (distance) C4'-P energy: -59.694
bonds (distance) P-C4' energy: -72.894
flat angles C4'-P-C4' energy: -79.552
flat angles P-C4'-P energy: -54.252
tors. eta vs tors. theta energy: -98.994
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -1193.779196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.779196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.807393 (E_RNA)
where:
Base-Base interactions energy: -827.463
where: short stacking energy: -346.185
Base-Backbone interact. energy: -1.857
local terms energy: -366.486741
where:
bonds (distance) C4'-P energy: -62.184
bonds (distance) P-C4' energy: -72.537
flat angles C4'-P-C4' energy: -74.074
flat angles P-C4'-P energy: -52.530
tors. eta vs tors. theta energy: -105.162
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -1120.310626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.310626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.583066 (E_RNA)
where:
Base-Base interactions energy: -799.508
where: short stacking energy: -323.550
Base-Backbone interact. energy: 1.116
local terms energy: -323.191293
where:
bonds (distance) C4'-P energy: -65.155
bonds (distance) P-C4' energy: -58.573
flat angles C4'-P-C4' energy: -65.973
flat angles P-C4'-P energy: -46.894
tors. eta vs tors. theta energy: -86.596
Dist. restrs. and SS energy: 1.272 (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: 4
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -1056.437757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.437757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.881686 (E_RNA)
where:
Base-Base interactions energy: -759.834
where: short stacking energy: -310.448
Base-Backbone interact. energy: -1.511
local terms energy: -298.536713
where:
bonds (distance) C4'-P energy: -50.935
bonds (distance) P-C4' energy: -62.909
flat angles C4'-P-C4' energy: -64.959
flat angles P-C4'-P energy: -34.559
tors. eta vs tors. theta energy: -85.175
Dist. restrs. and SS energy: 3.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -993.435490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.435490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.194221 (E_RNA)
where:
Base-Base interactions energy: -688.598
where: short stacking energy: -300.683
Base-Backbone interact. energy: -2.343
local terms energy: -307.253458
where:
bonds (distance) C4'-P energy: -50.549
bonds (distance) P-C4' energy: -58.535
flat angles C4'-P-C4' energy: -73.646
flat angles P-C4'-P energy: -45.640
tors. eta vs tors. theta energy: -78.883
Dist. restrs. and SS energy: 4.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -951.242399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.242399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.439802 (E_RNA)
where:
Base-Base interactions energy: -684.178
where: short stacking energy: -280.232
Base-Backbone interact. energy: -0.388
local terms energy: -274.873712
where:
bonds (distance) C4'-P energy: -54.481
bonds (distance) P-C4' energy: -57.918
flat angles C4'-P-C4' energy: -60.080
flat angles P-C4'-P energy: -33.267
tors. eta vs tors. theta energy: -69.128
Dist. restrs. and SS energy: 8.197 (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: 3
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -921.681343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.681343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.731681 (E_RNA)
where:
Base-Base interactions energy: -667.268
where: short stacking energy: -239.923
Base-Backbone interact. energy: -1.399
local terms energy: -259.063902
where:
bonds (distance) C4'-P energy: -49.021
bonds (distance) P-C4' energy: -60.668
flat angles C4'-P-C4' energy: -57.808
flat angles P-C4'-P energy: -28.345
tors. eta vs tors. theta energy: -63.222
Dist. restrs. and SS energy: 6.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -803.130064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.130064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.604277 (E_RNA)
where:
Base-Base interactions energy: -573.823
where: short stacking energy: -217.409
Base-Backbone interact. energy: -1.777
local terms energy: -238.005112
where:
bonds (distance) C4'-P energy: -43.082
bonds (distance) P-C4' energy: -52.270
flat angles C4'-P-C4' energy: -56.522
flat angles P-C4'-P energy: -32.870
tors. eta vs tors. theta energy: -53.262
Dist. restrs. and SS energy: 10.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1236.088366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.088366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.616969 (E_RNA)
where:
Base-Base interactions energy: -880.613
where: short stacking energy: -367.342
Base-Backbone interact. energy: -1.477
local terms energy: -356.527201
where:
bonds (distance) C4'-P energy: -67.109
bonds (distance) P-C4' energy: -62.554
flat angles C4'-P-C4' energy: -75.699
flat angles P-C4'-P energy: -47.671
tors. eta vs tors. theta energy: -103.495
Dist. restrs. and SS energy: 2.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -1174.544723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.544723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.804183 (E_RNA)
where:
Base-Base interactions energy: -822.758
where: short stacking energy: -340.920
Base-Backbone interact. energy: 0.046
local terms energy: -353.092713
where:
bonds (distance) C4'-P energy: -62.559
bonds (distance) P-C4' energy: -61.888
flat angles C4'-P-C4' energy: -73.571
flat angles P-C4'-P energy: -52.970
tors. eta vs tors. theta energy: -102.105
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: 3, replica: 1
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -1109.408219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.408219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.281049 (E_RNA)
where:
Base-Base interactions energy: -774.420
where: short stacking energy: -319.346
Base-Backbone interact. energy: -2.647
local terms energy: -333.214427
where:
bonds (distance) C4'-P energy: -56.890
bonds (distance) P-C4' energy: -70.213
flat angles C4'-P-C4' energy: -70.750
flat angles P-C4'-P energy: -54.371
tors. eta vs tors. theta energy: -80.990
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -1063.826531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.826531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.276003 (E_RNA)
where:
Base-Base interactions energy: -740.066
where: short stacking energy: -300.956
Base-Backbone interact. energy: 1.162
local terms energy: -327.372209
where:
bonds (distance) C4'-P energy: -66.284
bonds (distance) P-C4' energy: -52.024
flat angles C4'-P-C4' energy: -75.011
flat angles P-C4'-P energy: -52.060
tors. eta vs tors. theta energy: -81.992
Dist. restrs. and SS energy: 2.449 (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: 5
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -983.351589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.351589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.992156 (E_RNA)
where:
Base-Base interactions energy: -694.314
where: short stacking energy: -280.750
Base-Backbone interact. energy: -0.885
local terms energy: -293.792810
where:
bonds (distance) C4'-P energy: -48.598
bonds (distance) P-C4' energy: -55.815
flat angles C4'-P-C4' energy: -65.861
flat angles P-C4'-P energy: -46.067
tors. eta vs tors. theta energy: -77.453
Dist. restrs. and SS energy: 5.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -974.387072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.387072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.487286 (E_RNA)
where:
Base-Base interactions energy: -703.257
where: short stacking energy: -282.724
Base-Backbone interact. energy: -1.442
local terms energy: -276.788724
where:
bonds (distance) C4'-P energy: -38.577
bonds (distance) P-C4' energy: -58.430
flat angles C4'-P-C4' energy: -61.082
flat angles P-C4'-P energy: -34.548
tors. eta vs tors. theta energy: -84.151
Dist. restrs. and SS energy: 7.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -884.317682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.317682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.998393 (E_RNA)
where:
Base-Base interactions energy: -635.665
where: short stacking energy: -259.913
Base-Backbone interact. energy: -1.164
local terms energy: -251.170009
where:
bonds (distance) C4'-P energy: -56.963
bonds (distance) P-C4' energy: -46.555
flat angles C4'-P-C4' energy: -66.609
flat angles P-C4'-P energy: -18.865
tors. eta vs tors. theta energy: -62.178
Dist. restrs. and SS energy: 3.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -811.880829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.880829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.788904 (E_RNA)
where:
Base-Base interactions energy: -577.385
where: short stacking energy: -224.410
Base-Backbone interact. energy: -2.329
local terms energy: -241.074753
where:
bonds (distance) C4'-P energy: -46.997
bonds (distance) P-C4' energy: -48.063
flat angles C4'-P-C4' energy: -53.578
flat angles P-C4'-P energy: -32.107
tors. eta vs tors. theta energy: -60.330
Dist. restrs. and SS energy: 8.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1218.950001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.950001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.986001 (E_RNA)
where:
Base-Base interactions energy: -859.712
where: short stacking energy: -350.973
Base-Backbone interact. energy: -1.365
local terms energy: -359.908989
where:
bonds (distance) C4'-P energy: -68.626
bonds (distance) P-C4' energy: -82.123
flat angles C4'-P-C4' energy: -73.700
flat angles P-C4'-P energy: -37.124
tors. eta vs tors. theta energy: -98.336
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -1161.221406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.221406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.964915 (E_RNA)
where:
Base-Base interactions energy: -829.585
where: short stacking energy: -338.841
Base-Backbone interact. energy: 0.495
local terms energy: -333.875513
where:
bonds (distance) C4'-P energy: -65.674
bonds (distance) P-C4' energy: -65.429
flat angles C4'-P-C4' energy: -66.607
flat angles P-C4'-P energy: -45.870
tors. eta vs tors. theta energy: -90.295
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -1101.664380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.664380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.612724 (E_RNA)
where:
Base-Base interactions energy: -798.281
where: short stacking energy: -322.223
Base-Backbone interact. energy: -1.084
local terms energy: -303.248202
where:
bonds (distance) C4'-P energy: -49.676
bonds (distance) P-C4' energy: -59.797
flat angles C4'-P-C4' energy: -61.541
flat angles P-C4'-P energy: -48.649
tors. eta vs tors. theta energy: -83.585
Dist. restrs. and SS energy: 0.948 (S_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: 132
Temperature: 1.092857
Total energy: -1047.980096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.980096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.173206 (E_RNA)
where:
Base-Base interactions energy: -736.495
where: short stacking energy: -293.311
Base-Backbone interact. energy: -0.894
local terms energy: -314.784075
where:
bonds (distance) C4'-P energy: -64.987
bonds (distance) P-C4' energy: -62.967
flat angles C4'-P-C4' energy: -63.931
flat angles P-C4'-P energy: -40.465
tors. eta vs tors. theta energy: -82.434
Dist. restrs. and SS energy: 4.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -1040.019302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.019302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.208054 (E_RNA)
where:
Base-Base interactions energy: -732.277
where: short stacking energy: -299.903
Base-Backbone interact. energy: -0.481
local terms energy: -308.450371
where:
bonds (distance) C4'-P energy: -64.304
bonds (distance) P-C4' energy: -58.415
flat angles C4'-P-C4' energy: -68.550
flat angles P-C4'-P energy: -38.308
tors. eta vs tors. theta energy: -78.873
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -945.419611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.419611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.318877 (E_RNA)
where:
Base-Base interactions energy: -670.554
where: short stacking energy: -265.394
Base-Backbone interact. energy: -0.820
local terms energy: -275.962831
where:
bonds (distance) C4'-P energy: -54.138
bonds (distance) P-C4' energy: -57.668
flat angles C4'-P-C4' energy: -60.647
flat angles P-C4'-P energy: -38.407
tors. eta vs tors. theta energy: -65.104
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -908.094789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.094789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.121958 (E_RNA)
where:
Base-Base interactions energy: -650.998
where: short stacking energy: -265.065
Base-Backbone interact. energy: -0.557
local terms energy: -262.566818
where:
bonds (distance) C4'-P energy: -48.772
bonds (distance) P-C4' energy: -55.221
flat angles C4'-P-C4' energy: -67.022
flat angles P-C4'-P energy: -32.357
tors. eta vs tors. theta energy: -59.195
Dist. restrs. and SS energy: 6.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -814.477605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.477605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.654236 (E_RNA)
where:
Base-Base interactions energy: -576.153
where: short stacking energy: -219.716
Base-Backbone interact. energy: -0.782
local terms energy: -246.719938
where:
bonds (distance) C4'-P energy: -50.152
bonds (distance) P-C4' energy: -47.421
flat angles C4'-P-C4' energy: -50.264
flat angles P-C4'-P energy: -39.497
tors. eta vs tors. theta energy: -59.386
Dist. restrs. and SS energy: 9.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -1219.162409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.162409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.857003 (E_RNA)
where:
Base-Base interactions energy: -862.951
where: short stacking energy: -352.267
Base-Backbone interact. energy: -1.734
local terms energy: -357.172522
where:
bonds (distance) C4'-P energy: -56.342
bonds (distance) P-C4' energy: -68.531
flat angles C4'-P-C4' energy: -73.757
flat angles P-C4'-P energy: -53.853
tors. eta vs tors. theta energy: -104.690
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -1125.170479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.170479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.794723 (E_RNA)
where:
Base-Base interactions energy: -802.115
where: short stacking energy: -320.222
Base-Backbone interact. energy: 0.339
local terms energy: -324.018905
where:
bonds (distance) C4'-P energy: -57.308
bonds (distance) P-C4' energy: -70.259
flat angles C4'-P-C4' energy: -65.070
flat angles P-C4'-P energy: -49.970
tors. eta vs tors. theta energy: -81.413
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: 3, replica: 7
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -1166.325148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.325148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.469562 (E_RNA)
where:
Base-Base interactions energy: -850.792
where: short stacking energy: -344.657
Base-Backbone interact. energy: 0.360
local terms energy: -318.037699
where:
bonds (distance) C4'-P energy: -52.917
bonds (distance) P-C4' energy: -59.313
flat angles C4'-P-C4' energy: -67.527
flat angles P-C4'-P energy: -44.604
tors. eta vs tors. theta energy: -93.676
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -1021.478597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.478597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.010401 (E_RNA)
where:
Base-Base interactions energy: -722.900
where: short stacking energy: -287.662
Base-Backbone interact. energy: -2.602
local terms energy: -296.508883
where:
bonds (distance) C4'-P energy: -53.108
bonds (distance) P-C4' energy: -58.062
flat angles C4'-P-C4' energy: -58.749
flat angles P-C4'-P energy: -41.207
tors. eta vs tors. theta energy: -85.383
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: 5, replica: 4
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -1001.368106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.368106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.529210 (E_RNA)
where:
Base-Base interactions energy: -695.301
where: short stacking energy: -288.070
Base-Backbone interact. energy: 1.043
local terms energy: -312.550159
where:
bonds (distance) C4'-P energy: -62.977
bonds (distance) P-C4' energy: -57.767
flat angles C4'-P-C4' energy: -70.239
flat angles P-C4'-P energy: -51.808
tors. eta vs tors. theta energy: -69.760
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -958.635726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.635726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.455260 (E_RNA)
where:
Base-Base interactions energy: -691.346
where: short stacking energy: -285.381
Base-Backbone interact. energy: 0.420
local terms energy: -272.529427
where:
bonds (distance) C4'-P energy: -51.428
bonds (distance) P-C4' energy: -54.326
flat angles C4'-P-C4' energy: -54.941
flat angles P-C4'-P energy: -42.214
tors. eta vs tors. theta energy: -69.620
Dist. restrs. and SS energy: 4.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -885.500658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.500658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.759834 (E_RNA)
where:
Base-Base interactions energy: -615.474
where: short stacking energy: -239.346
Base-Backbone interact. energy: -2.551
local terms energy: -271.734797
where:
bonds (distance) C4'-P energy: -61.078
bonds (distance) P-C4' energy: -57.868
flat angles C4'-P-C4' energy: -62.064
flat angles P-C4'-P energy: -33.125
tors. eta vs tors. theta energy: -57.599
Dist. restrs. and SS energy: 4.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -812.601672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.601672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.831061 (E_RNA)
where:
Base-Base interactions energy: -594.243
where: short stacking energy: -243.725
Base-Backbone interact. energy: 2.583
local terms energy: -240.170323
where:
bonds (distance) C4'-P energy: -55.488
bonds (distance) P-C4' energy: -53.908
flat angles C4'-P-C4' energy: -41.921
flat angles P-C4'-P energy: -31.530
tors. eta vs tors. theta energy: -57.323
Dist. restrs. and SS energy: 19.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1228.897748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.897748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.753612 (E_RNA)
where:
Base-Base interactions energy: -869.347
where: short stacking energy: -346.819
Base-Backbone interact. energy: -1.842
local terms energy: -360.564419
where:
bonds (distance) C4'-P energy: -71.447
bonds (distance) P-C4' energy: -61.372
flat angles C4'-P-C4' energy: -73.272
flat angles P-C4'-P energy: -52.802
tors. eta vs tors. theta energy: -101.672
Dist. restrs. and SS energy: 2.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -1145.548830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.548830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.648056 (E_RNA)
where:
Base-Base interactions energy: -819.186
where: short stacking energy: -342.350
Base-Backbone interact. energy: -0.187
local terms energy: -327.275313
where:
bonds (distance) C4'-P energy: -58.385
bonds (distance) P-C4' energy: -59.593
flat angles C4'-P-C4' energy: -73.287
flat angles P-C4'-P energy: -49.200
tors. eta vs tors. theta energy: -86.810
Dist. restrs. and SS energy: 1.099 (S_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: 134
Temperature: 1.028571
Total energy: -1161.641532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.641532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.034813 (E_RNA)
where:
Base-Base interactions energy: -812.619
where: short stacking energy: -324.986
Base-Backbone interact. energy: 0.936
local terms energy: -352.352402
where:
bonds (distance) C4'-P energy: -67.263
bonds (distance) P-C4' energy: -72.388
flat angles C4'-P-C4' energy: -69.985
flat angles P-C4'-P energy: -47.064
tors. eta vs tors. theta energy: -95.652
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -1036.627835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.627835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.878014 (E_RNA)
where:
Base-Base interactions energy: -747.382
where: short stacking energy: -294.564
Base-Backbone interact. energy: -0.866
local terms energy: -290.630160
where:
bonds (distance) C4'-P energy: -59.308
bonds (distance) P-C4' energy: -48.633
flat angles C4'-P-C4' energy: -70.539
flat angles P-C4'-P energy: -35.792
tors. eta vs tors. theta energy: -76.358
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -1035.295948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.295948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.987995 (E_RNA)
where:
Base-Base interactions energy: -744.297
where: short stacking energy: -305.892
Base-Backbone interact. energy: -2.173
local terms energy: -290.517384
where:
bonds (distance) C4'-P energy: -48.974
bonds (distance) P-C4' energy: -45.302
flat angles C4'-P-C4' energy: -69.010
flat angles P-C4'-P energy: -44.012
tors. eta vs tors. theta energy: -83.220
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -950.098491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.098491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.045742 (E_RNA)
where:
Base-Base interactions energy: -669.065
where: short stacking energy: -268.119
Base-Backbone interact. energy: 5.516
local terms energy: -292.496443
where:
bonds (distance) C4'-P energy: -56.267
bonds (distance) P-C4' energy: -60.567
flat angles C4'-P-C4' energy: -71.690
flat angles P-C4'-P energy: -36.876
tors. eta vs tors. theta energy: -67.096
Dist. restrs. and SS energy: 5.947 (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: 6
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -882.946955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.946955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.080522 (E_RNA)
where:
Base-Base interactions energy: -623.750
where: short stacking energy: -239.738
Base-Backbone interact. energy: 3.537
local terms energy: -267.867982
where:
bonds (distance) C4'-P energy: -62.613
bonds (distance) P-C4' energy: -52.400
flat angles C4'-P-C4' energy: -61.468
flat angles P-C4'-P energy: -30.588
tors. eta vs tors. theta energy: -60.798
Dist. restrs. and SS energy: 5.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -832.507374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.507374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.518173 (E_RNA)
where:
Base-Base interactions energy: -586.971
where: short stacking energy: -235.198
Base-Backbone interact. energy: -2.494
local terms energy: -261.053663
where:
bonds (distance) C4'-P energy: -47.239
bonds (distance) P-C4' energy: -62.201
flat angles C4'-P-C4' energy: -62.003
flat angles P-C4'-P energy: -34.011
tors. eta vs tors. theta energy: -55.599
Dist. restrs. and SS energy: 18.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1253.964936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.964936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.807688 (E_RNA)
where:
Base-Base interactions energy: -882.642
where: short stacking energy: -373.364
Base-Backbone interact. energy: -1.631
local terms energy: -371.535385
where:
bonds (distance) C4'-P energy: -71.126
bonds (distance) P-C4' energy: -71.123
flat angles C4'-P-C4' energy: -72.863
flat angles P-C4'-P energy: -56.874
tors. eta vs tors. theta energy: -99.550
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -1172.758276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.758276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.774735 (E_RNA)
where:
Base-Base interactions energy: -830.798
where: short stacking energy: -348.940
Base-Backbone interact. energy: -0.428
local terms energy: -343.549590
where:
bonds (distance) C4'-P energy: -59.786
bonds (distance) P-C4' energy: -68.036
flat angles C4'-P-C4' energy: -67.458
flat angles P-C4'-P energy: -51.843
tors. eta vs tors. theta energy: -96.427
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -1112.252419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.252419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.832374 (E_RNA)
where:
Base-Base interactions energy: -789.834
where: short stacking energy: -324.699
Base-Backbone interact. energy: 0.134
local terms energy: -324.132742
where:
bonds (distance) C4'-P energy: -56.247
bonds (distance) P-C4' energy: -60.326
flat angles C4'-P-C4' energy: -69.786
flat angles P-C4'-P energy: -55.571
tors. eta vs tors. theta energy: -82.202
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -1049.189369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.189369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.416801 (E_RNA)
where:
Base-Base interactions energy: -751.705
where: short stacking energy: -304.221
Base-Backbone interact. energy: -0.832
local terms energy: -297.879239
where:
bonds (distance) C4'-P energy: -44.621
bonds (distance) P-C4' energy: -61.152
flat angles C4'-P-C4' energy: -67.110
flat angles P-C4'-P energy: -43.547
tors. eta vs tors. theta energy: -81.449
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: 5, replica: 5
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -1018.659243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.659243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.276771 (E_RNA)
where:
Base-Base interactions energy: -713.019
where: short stacking energy: -301.192
Base-Backbone interact. energy: 3.144
local terms energy: -310.402238
where:
bonds (distance) C4'-P energy: -63.708
bonds (distance) P-C4' energy: -56.525
flat angles C4'-P-C4' energy: -69.591
flat angles P-C4'-P energy: -38.863
tors. eta vs tors. theta energy: -81.715
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -941.586172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.586172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.286206 (E_RNA)
where:
Base-Base interactions energy: -648.138
where: short stacking energy: -270.801
Base-Backbone interact. energy: 0.418
local terms energy: -300.636071
where:
bonds (distance) C4'-P energy: -54.966
bonds (distance) P-C4' energy: -56.803
flat angles C4'-P-C4' energy: -71.183
flat angles P-C4'-P energy: -41.214
tors. eta vs tors. theta energy: -76.471
Dist. restrs. and SS energy: 6.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -896.377804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.377804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.425818 (E_RNA)
where:
Base-Base interactions energy: -649.403
where: short stacking energy: -263.118
Base-Backbone interact. energy: 0.811
local terms energy: -253.833528
where:
bonds (distance) C4'-P energy: -53.014
bonds (distance) P-C4' energy: -44.113
flat angles C4'-P-C4' energy: -54.685
flat angles P-C4'-P energy: -43.705
tors. eta vs tors. theta energy: -58.316
Dist. restrs. and SS energy: 6.048 (S_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: 135
Temperature: 1.350000
Total energy: -834.471808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.471808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.911194 (E_RNA)
where:
Base-Base interactions energy: -604.199
where: short stacking energy: -244.563
Base-Backbone interact. energy: 10.346
local terms energy: -256.058597
where:
bonds (distance) C4'-P energy: -47.153
bonds (distance) P-C4' energy: -61.709
flat angles C4'-P-C4' energy: -61.203
flat angles P-C4'-P energy: -28.794
tors. eta vs tors. theta energy: -57.199
Dist. restrs. and SS energy: 15.439 (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: 8
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1225.924881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.924881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.287315 (E_RNA)
where:
Base-Base interactions energy: -865.199
where: short stacking energy: -361.932
Base-Backbone interact. energy: -0.249
local terms energy: -362.838640
where:
bonds (distance) C4'-P energy: -67.829
bonds (distance) P-C4' energy: -59.223
flat angles C4'-P-C4' energy: -80.452
flat angles P-C4'-P energy: -54.265
tors. eta vs tors. theta energy: -101.070
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -1167.275401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.275401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.396718 (E_RNA)
where:
Base-Base interactions energy: -812.708
where: short stacking energy: -327.832
Base-Backbone interact. energy: -0.820
local terms energy: -356.248489
where:
bonds (distance) C4'-P energy: -72.015
bonds (distance) P-C4' energy: -72.543
flat angles C4'-P-C4' energy: -73.109
flat angles P-C4'-P energy: -48.847
tors. eta vs tors. theta energy: -89.734
Dist. restrs. and SS energy: 2.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -1113.533704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.533704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.506036 (E_RNA)
where:
Base-Base interactions energy: -780.004
where: short stacking energy: -321.015
Base-Backbone interact. energy: -0.759
local terms energy: -334.743466
where:
bonds (distance) C4'-P energy: -54.083
bonds (distance) P-C4' energy: -62.019
flat angles C4'-P-C4' energy: -74.404
flat angles P-C4'-P energy: -52.947
tors. eta vs tors. theta energy: -91.291
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -1065.425834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.425834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.080001 (E_RNA)
where:
Base-Base interactions energy: -743.203
where: short stacking energy: -307.811
Base-Backbone interact. energy: -1.045
local terms energy: -321.831920
where:
bonds (distance) C4'-P energy: -58.030
bonds (distance) P-C4' energy: -55.120
flat angles C4'-P-C4' energy: -73.556
flat angles P-C4'-P energy: -47.711
tors. eta vs tors. theta energy: -87.414
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -1001.006606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.006606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.913811 (E_RNA)
where:
Base-Base interactions energy: -720.061
where: short stacking energy: -297.173
Base-Backbone interact. energy: -1.352
local terms energy: -282.501604
where:
bonds (distance) C4'-P energy: -49.832
bonds (distance) P-C4' energy: -58.200
flat angles C4'-P-C4' energy: -60.189
flat angles P-C4'-P energy: -35.925
tors. eta vs tors. theta energy: -78.355
Dist. restrs. and SS energy: 2.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -1003.397753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.397753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.019981 (E_RNA)
where:
Base-Base interactions energy: -698.192
where: short stacking energy: -294.622
Base-Backbone interact. energy: -0.074
local terms energy: -310.753953
where:
bonds (distance) C4'-P energy: -62.641
bonds (distance) P-C4' energy: -60.102
flat angles C4'-P-C4' energy: -60.958
flat angles P-C4'-P energy: -45.110
tors. eta vs tors. theta energy: -81.944
Dist. restrs. and SS energy: 5.622 (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: 6
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -888.731923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.731923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.334154 (E_RNA)
where:
Base-Base interactions energy: -624.414
where: short stacking energy: -242.040
Base-Backbone interact. energy: 0.786
local terms energy: -272.705725
where:
bonds (distance) C4'-P energy: -65.393
bonds (distance) P-C4' energy: -52.869
flat angles C4'-P-C4' energy: -66.146
flat angles P-C4'-P energy: -29.548
tors. eta vs tors. theta energy: -58.750
Dist. restrs. and SS energy: 7.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -859.190657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.190657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.763438 (E_RNA)
where:
Base-Base interactions energy: -603.057
where: short stacking energy: -248.090
Base-Backbone interact. energy: -1.126
local terms energy: -272.580150
where:
bonds (distance) C4'-P energy: -49.692
bonds (distance) P-C4' energy: -58.672
flat angles C4'-P-C4' energy: -62.279
flat angles P-C4'-P energy: -37.806
tors. eta vs tors. theta energy: -64.132
Dist. restrs. and SS energy: 17.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -1231.305030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.305030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.942560 (E_RNA)
where:
Base-Base interactions energy: -867.961
where: short stacking energy: -358.697
Base-Backbone interact. energy: -0.962
local terms energy: -364.019100
where:
bonds (distance) C4'-P energy: -59.928
bonds (distance) P-C4' energy: -67.210
flat angles C4'-P-C4' energy: -78.770
flat angles P-C4'-P energy: -55.483
tors. eta vs tors. theta energy: -102.628
Dist. restrs. and SS energy: 1.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -1169.204343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.204343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.889754 (E_RNA)
where:
Base-Base interactions energy: -816.260
where: short stacking energy: -330.251
Base-Backbone interact. energy: -0.736
local terms energy: -353.893799
where:
bonds (distance) C4'-P energy: -66.791
bonds (distance) P-C4' energy: -65.126
flat angles C4'-P-C4' energy: -73.961
flat angles P-C4'-P energy: -54.699
tors. eta vs tors. theta energy: -93.317
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -1128.245084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.245084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.891075 (E_RNA)
where:
Base-Base interactions energy: -784.984
where: short stacking energy: -309.325
Base-Backbone interact. energy: -2.040
local terms energy: -342.866973
where:
bonds (distance) C4'-P energy: -68.091
bonds (distance) P-C4' energy: -62.796
flat angles C4'-P-C4' energy: -73.296
flat angles P-C4'-P energy: -52.682
tors. eta vs tors. theta energy: -86.001
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -1064.441488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.441488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.370545 (E_RNA)
where:
Base-Base interactions energy: -754.465
where: short stacking energy: -304.374
Base-Backbone interact. energy: -1.652
local terms energy: -309.253083
where:
bonds (distance) C4'-P energy: -57.342
bonds (distance) P-C4' energy: -65.076
flat angles C4'-P-C4' energy: -63.463
flat angles P-C4'-P energy: -46.372
tors. eta vs tors. theta energy: -76.999
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: 5, replica: 5
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -994.954884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.954884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.525801 (E_RNA)
where:
Base-Base interactions energy: -693.061
where: short stacking energy: -296.642
Base-Backbone interact. energy: 1.448
local terms energy: -304.912131
where:
bonds (distance) C4'-P energy: -54.063
bonds (distance) P-C4' energy: -63.464
flat angles C4'-P-C4' energy: -68.770
flat angles P-C4'-P energy: -44.677
tors. eta vs tors. theta energy: -73.937
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -959.363614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.363614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.670647 (E_RNA)
where:
Base-Base interactions energy: -677.313
where: short stacking energy: -270.499
Base-Backbone interact. energy: -1.021
local terms energy: -285.336273
where:
bonds (distance) C4'-P energy: -47.340
bonds (distance) P-C4' energy: -59.432
flat angles C4'-P-C4' energy: -65.401
flat angles P-C4'-P energy: -47.053
tors. eta vs tors. theta energy: -66.110
Dist. restrs. and SS energy: 4.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -880.832109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.832109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.005022 (E_RNA)
where:
Base-Base interactions energy: -631.590
where: short stacking energy: -259.787
Base-Backbone interact. energy: 3.791
local terms energy: -263.205968
where:
bonds (distance) C4'-P energy: -54.806
bonds (distance) P-C4' energy: -62.081
flat angles C4'-P-C4' energy: -57.148
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -68.203
Dist. restrs. and SS energy: 10.173 (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: 2
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -832.219952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.219952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.958004 (E_RNA)
where:
Base-Base interactions energy: -581.603
where: short stacking energy: -228.771
Base-Backbone interact. energy: 4.665
local terms energy: -274.020302
where:
bonds (distance) C4'-P energy: -50.589
bonds (distance) P-C4' energy: -47.820
flat angles C4'-P-C4' energy: -65.208
flat angles P-C4'-P energy: -49.228
tors. eta vs tors. theta energy: -61.176
Dist. restrs. and SS energy: 18.738 (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: 138
Temperature: 0.900000
Total energy: -1227.991633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.991633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.392510 (E_RNA)
where:
Base-Base interactions energy: -853.281
where: short stacking energy: -343.179
Base-Backbone interact. energy: -1.320
local terms energy: -374.791432
where:
bonds (distance) C4'-P energy: -66.906
bonds (distance) P-C4' energy: -67.612
flat angles C4'-P-C4' energy: -79.548
flat angles P-C4'-P energy: -56.584
tors. eta vs tors. theta energy: -104.141
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -1156.388319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.388319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.201184 (E_RNA)
where:
Base-Base interactions energy: -809.583
where: short stacking energy: -339.476
Base-Backbone interact. energy: -1.165
local terms energy: -349.452926
where:
bonds (distance) C4'-P energy: -67.938
bonds (distance) P-C4' energy: -60.473
flat angles C4'-P-C4' energy: -77.012
flat angles P-C4'-P energy: -50.489
tors. eta vs tors. theta energy: -93.542
Dist. restrs. and SS energy: 3.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -1117.116836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.116836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.484300 (E_RNA)
where:
Base-Base interactions energy: -800.445
where: short stacking energy: -330.572
Base-Backbone interact. energy: -0.833
local terms energy: -318.205746
where:
bonds (distance) C4'-P energy: -53.184
bonds (distance) P-C4' energy: -62.480
flat angles C4'-P-C4' energy: -70.199
flat angles P-C4'-P energy: -45.407
tors. eta vs tors. theta energy: -86.937
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -1063.507810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.507810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.223144 (E_RNA)
where:
Base-Base interactions energy: -742.147
where: short stacking energy: -315.046
Base-Backbone interact. energy: -1.177
local terms energy: -323.899113
where:
bonds (distance) C4'-P energy: -63.636
bonds (distance) P-C4' energy: -63.111
flat angles C4'-P-C4' energy: -61.806
flat angles P-C4'-P energy: -49.191
tors. eta vs tors. theta energy: -86.155
Dist. restrs. and SS energy: 3.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -1014.687051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.687051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.569242 (E_RNA)
where:
Base-Base interactions energy: -702.243
where: short stacking energy: -282.677
Base-Backbone interact. energy: -0.359
local terms energy: -316.967646
where:
bonds (distance) C4'-P energy: -65.299
bonds (distance) P-C4' energy: -62.338
flat angles C4'-P-C4' energy: -63.467
flat angles P-C4'-P energy: -40.116
tors. eta vs tors. theta energy: -85.747
Dist. restrs. and SS energy: 4.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -984.418501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.418501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.989530 (E_RNA)
where:
Base-Base interactions energy: -685.405
where: short stacking energy: -275.354
Base-Backbone interact. energy: 0.589
local terms energy: -302.173599
where:
bonds (distance) C4'-P energy: -57.007
bonds (distance) P-C4' energy: -64.993
flat angles C4'-P-C4' energy: -64.430
flat angles P-C4'-P energy: -37.853
tors. eta vs tors. theta energy: -77.891
Dist. restrs. and SS energy: 2.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -884.025901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.025901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.908939 (E_RNA)
where:
Base-Base interactions energy: -628.175
where: short stacking energy: -243.410
Base-Backbone interact. energy: -0.586
local terms energy: -263.148633
where:
bonds (distance) C4'-P energy: -47.620
bonds (distance) P-C4' energy: -58.777
flat angles C4'-P-C4' energy: -55.006
flat angles P-C4'-P energy: -34.149
tors. eta vs tors. theta energy: -67.598
Dist. restrs. and SS energy: 7.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -800.309357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.309357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.598737 (E_RNA)
where:
Base-Base interactions energy: -576.671
where: short stacking energy: -231.144
Base-Backbone interact. energy: -2.793
local terms energy: -238.134088
where:
bonds (distance) C4'-P energy: -51.737
bonds (distance) P-C4' energy: -53.193
flat angles C4'-P-C4' energy: -45.773
flat angles P-C4'-P energy: -35.364
tors. eta vs tors. theta energy: -52.067
Dist. restrs. and SS energy: 17.289 (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: 8
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1222.849445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.849445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.194574 (E_RNA)
where:
Base-Base interactions energy: -872.807
where: short stacking energy: -362.361
Base-Backbone interact. energy: 0.161
local terms energy: -352.548696
where:
bonds (distance) C4'-P energy: -57.382
bonds (distance) P-C4' energy: -67.387
flat angles C4'-P-C4' energy: -71.984
flat angles P-C4'-P energy: -52.315
tors. eta vs tors. theta energy: -103.481
Dist. restrs. and SS energy: 2.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -1175.976784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.976784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.657308 (E_RNA)
where:
Base-Base interactions energy: -832.230
where: short stacking energy: -346.364
Base-Backbone interact. energy: -0.432
local terms energy: -344.995045
where:
bonds (distance) C4'-P energy: -60.469
bonds (distance) P-C4' energy: -60.456
flat angles C4'-P-C4' energy: -84.371
flat angles P-C4'-P energy: -44.098
tors. eta vs tors. theta energy: -95.601
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -1115.884602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.884602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.218874 (E_RNA)
where:
Base-Base interactions energy: -792.483
where: short stacking energy: -323.581
Base-Backbone interact. energy: 1.003
local terms energy: -326.738785
where:
bonds (distance) C4'-P energy: -59.583
bonds (distance) P-C4' energy: -58.018
flat angles C4'-P-C4' energy: -69.452
flat angles P-C4'-P energy: -51.183
tors. eta vs tors. theta energy: -88.503
Dist. restrs. and SS energy: 2.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -1089.363672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.363672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.427556 (E_RNA)
where:
Base-Base interactions energy: -783.271
where: short stacking energy: -319.477
Base-Backbone interact. energy: -1.614
local terms energy: -308.543045
where:
bonds (distance) C4'-P energy: -46.775
bonds (distance) P-C4' energy: -65.445
flat angles C4'-P-C4' energy: -65.870
flat angles P-C4'-P energy: -38.502
tors. eta vs tors. theta energy: -91.951
Dist. restrs. and SS energy: 4.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -1013.911256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.911256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.689610 (E_RNA)
where:
Base-Base interactions energy: -717.422
where: short stacking energy: -289.877
Base-Backbone interact. energy: -1.121
local terms energy: -299.192104
where:
bonds (distance) C4'-P energy: -64.825
bonds (distance) P-C4' energy: -57.178
flat angles C4'-P-C4' energy: -52.422
flat angles P-C4'-P energy: -44.950
tors. eta vs tors. theta energy: -79.817
Dist. restrs. and SS energy: 2.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -979.197665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.197665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.514591 (E_RNA)
where:
Base-Base interactions energy: -687.143
where: short stacking energy: -290.471
Base-Backbone interact. energy: 1.215
local terms energy: -298.585971
where:
bonds (distance) C4'-P energy: -55.388
bonds (distance) P-C4' energy: -65.622
flat angles C4'-P-C4' energy: -63.726
flat angles P-C4'-P energy: -39.811
tors. eta vs tors. theta energy: -74.039
Dist. restrs. and SS energy: 5.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -900.153383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.153383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.715874 (E_RNA)
where:
Base-Base interactions energy: -656.662
where: short stacking energy: -246.117
Base-Backbone interact. energy: 4.951
local terms energy: -256.004820
where:
bonds (distance) C4'-P energy: -53.776
bonds (distance) P-C4' energy: -49.275
flat angles C4'-P-C4' energy: -50.972
flat angles P-C4'-P energy: -43.637
tors. eta vs tors. theta energy: -58.345
Dist. restrs. and SS energy: 7.562 (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: 139
Temperature: 1.350000
Total energy: -818.194270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.194270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.449983 (E_RNA)
where:
Base-Base interactions energy: -595.556
where: short stacking energy: -231.387
Base-Backbone interact. energy: 0.597
local terms energy: -241.491010
where:
bonds (distance) C4'-P energy: -56.600
bonds (distance) P-C4' energy: -58.977
flat angles C4'-P-C4' energy: -52.107
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -51.451
Dist. restrs. and SS energy: 18.256 (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: 8
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1214.353036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.353036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.309067 (E_RNA)
where:
Base-Base interactions energy: -853.905
where: short stacking energy: -352.640
Base-Backbone interact. energy: -0.519
local terms energy: -362.884676
where:
bonds (distance) C4'-P energy: -64.505
bonds (distance) P-C4' energy: -71.336
flat angles C4'-P-C4' energy: -76.861
flat angles P-C4'-P energy: -52.263
tors. eta vs tors. theta energy: -97.919
Dist. restrs. and SS energy: 2.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -1183.064321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.064321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.617126 (E_RNA)
where:
Base-Base interactions energy: -829.980
where: short stacking energy: -344.634
Base-Backbone interact. energy: -0.852
local terms energy: -355.784567
where:
bonds (distance) C4'-P energy: -59.925
bonds (distance) P-C4' energy: -71.948
flat angles C4'-P-C4' energy: -69.243
flat angles P-C4'-P energy: -58.068
tors. eta vs tors. theta energy: -96.601
Dist. restrs. and SS energy: 3.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -1061.052512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.052512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.617849 (E_RNA)
where:
Base-Base interactions energy: -762.244
where: short stacking energy: -305.971
Base-Backbone interact. energy: -0.761
local terms energy: -300.612845
where:
bonds (distance) C4'-P energy: -63.468
bonds (distance) P-C4' energy: -53.617
flat angles C4'-P-C4' energy: -66.594
flat angles P-C4'-P energy: -39.082
tors. eta vs tors. theta energy: -77.851
Dist. restrs. and SS energy: 2.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -1100.053086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.053086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.825608 (E_RNA)
where:
Base-Base interactions energy: -779.753
where: short stacking energy: -319.166
Base-Backbone interact. energy: -0.937
local terms energy: -321.136259
where:
bonds (distance) C4'-P energy: -53.205
bonds (distance) P-C4' energy: -66.364
flat angles C4'-P-C4' energy: -68.592
flat angles P-C4'-P energy: -48.634
tors. eta vs tors. theta energy: -84.342
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -1026.511128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.511128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.737481 (E_RNA)
where:
Base-Base interactions energy: -719.021
where: short stacking energy: -290.210
Base-Backbone interact. energy: -3.332
local terms energy: -305.383701
where:
bonds (distance) C4'-P energy: -62.577
bonds (distance) P-C4' energy: -59.209
flat angles C4'-P-C4' energy: -67.697
flat angles P-C4'-P energy: -37.828
tors. eta vs tors. theta energy: -78.073
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: 6, replica: 4
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -961.817721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.817721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.162594 (E_RNA)
where:
Base-Base interactions energy: -691.824
where: short stacking energy: -280.177
Base-Backbone interact. energy: 0.076
local terms energy: -273.414114
where:
bonds (distance) C4'-P energy: -45.908
bonds (distance) P-C4' energy: -60.438
flat angles C4'-P-C4' energy: -63.944
flat angles P-C4'-P energy: -35.033
tors. eta vs tors. theta energy: -68.091
Dist. restrs. and SS energy: 3.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -909.080815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.080815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.805045 (E_RNA)
where:
Base-Base interactions energy: -621.984
where: short stacking energy: -261.112
Base-Backbone interact. energy: -0.831
local terms energy: -291.989395
where:
bonds (distance) C4'-P energy: -63.278
bonds (distance) P-C4' energy: -55.417
flat angles C4'-P-C4' energy: -63.351
flat angles P-C4'-P energy: -38.940
tors. eta vs tors. theta energy: -71.003
Dist. restrs. and SS energy: 5.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -810.660031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.660031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.533525 (E_RNA)
where:
Base-Base interactions energy: -573.307
where: short stacking energy: -225.601
Base-Backbone interact. energy: -1.122
local terms energy: -255.104575
where:
bonds (distance) C4'-P energy: -59.616
bonds (distance) P-C4' energy: -57.955
flat angles C4'-P-C4' energy: -56.594
flat angles P-C4'-P energy: -34.107
tors. eta vs tors. theta energy: -46.833
Dist. restrs. and SS energy: 18.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1220.199493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.199493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.427627 (E_RNA)
where:
Base-Base interactions energy: -858.965
where: short stacking energy: -360.439
Base-Backbone interact. energy: -0.885
local terms energy: -362.577410
where:
bonds (distance) C4'-P energy: -66.102
bonds (distance) P-C4' energy: -75.336
flat angles C4'-P-C4' energy: -69.789
flat angles P-C4'-P energy: -49.329
tors. eta vs tors. theta energy: -102.022
Dist. restrs. and SS energy: 2.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -1168.493632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.493632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.748363 (E_RNA)
where:
Base-Base interactions energy: -822.554
where: short stacking energy: -341.936
Base-Backbone interact. energy: -0.780
local terms energy: -347.415067
where:
bonds (distance) C4'-P energy: -62.455
bonds (distance) P-C4' energy: -64.576
flat angles C4'-P-C4' energy: -72.786
flat angles P-C4'-P energy: -52.786
tors. eta vs tors. theta energy: -94.811
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -1061.408806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.408806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.896296 (E_RNA)
where:
Base-Base interactions energy: -739.350
where: short stacking energy: -303.999
Base-Backbone interact. energy: -0.676
local terms energy: -323.870074
where:
bonds (distance) C4'-P energy: -55.297
bonds (distance) P-C4' energy: -69.479
flat angles C4'-P-C4' energy: -69.046
flat angles P-C4'-P energy: -51.864
tors. eta vs tors. theta energy: -78.183
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -1026.074156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.074156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.809678 (E_RNA)
where:
Base-Base interactions energy: -727.399
where: short stacking energy: -283.041
Base-Backbone interact. energy: 0.658
local terms energy: -301.068818
where:
bonds (distance) C4'-P energy: -61.782
bonds (distance) P-C4' energy: -58.778
flat angles C4'-P-C4' energy: -59.419
flat angles P-C4'-P energy: -48.832
tors. eta vs tors. theta energy: -72.256
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -1061.307377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.307377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.354989 (E_RNA)
where:
Base-Base interactions energy: -766.759
where: short stacking energy: -300.338
Base-Backbone interact. energy: 0.093
local terms energy: -296.688781
where:
bonds (distance) C4'-P energy: -49.652
bonds (distance) P-C4' energy: -66.298
flat angles C4'-P-C4' energy: -60.890
flat angles P-C4'-P energy: -35.843
tors. eta vs tors. theta energy: -84.007
Dist. restrs. and SS energy: 2.048 (S_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: 141
Temperature: 1.221429
Total energy: -964.274480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.274480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.947845 (E_RNA)
where:
Base-Base interactions energy: -667.854
where: short stacking energy: -259.892
Base-Backbone interact. energy: -3.357
local terms energy: -299.737164
where:
bonds (distance) C4'-P energy: -59.846
bonds (distance) P-C4' energy: -63.958
flat angles C4'-P-C4' energy: -71.319
flat angles P-C4'-P energy: -34.570
tors. eta vs tors. theta energy: -70.044
Dist. restrs. and SS energy: 6.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -914.467286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.467286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.136770 (E_RNA)
where:
Base-Base interactions energy: -669.764
where: short stacking energy: -266.625
Base-Backbone interact. energy: -0.835
local terms energy: -248.537696
where:
bonds (distance) C4'-P energy: -51.819
bonds (distance) P-C4' energy: -59.153
flat angles C4'-P-C4' energy: -49.017
flat angles P-C4'-P energy: -27.307
tors. eta vs tors. theta energy: -61.241
Dist. restrs. and SS energy: 4.669 (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: 2
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -835.003746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.003746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.858641 (E_RNA)
where:
Base-Base interactions energy: -588.689
where: short stacking energy: -241.929
Base-Backbone interact. energy: 0.329
local terms energy: -263.499191
where:
bonds (distance) C4'-P energy: -49.286
bonds (distance) P-C4' energy: -60.967
flat angles C4'-P-C4' energy: -52.735
flat angles P-C4'-P energy: -40.807
tors. eta vs tors. theta energy: -59.704
Dist. restrs. and SS energy: 16.855 (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: 8
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1250.917031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.917031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.667298 (E_RNA)
where:
Base-Base interactions energy: -877.152
where: short stacking energy: -352.028
Base-Backbone interact. energy: -1.500
local terms energy: -374.015314
where:
bonds (distance) C4'-P energy: -59.398
bonds (distance) P-C4' energy: -75.977
flat angles C4'-P-C4' energy: -79.175
flat angles P-C4'-P energy: -56.805
tors. eta vs tors. theta energy: -102.661
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -1149.310590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.310590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.025349 (E_RNA)
where:
Base-Base interactions energy: -804.779
where: short stacking energy: -312.126
Base-Backbone interact. energy: -0.697
local terms energy: -345.548818
where:
bonds (distance) C4'-P energy: -61.591
bonds (distance) P-C4' energy: -67.294
flat angles C4'-P-C4' energy: -77.579
flat angles P-C4'-P energy: -50.430
tors. eta vs tors. theta energy: -88.654
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -1093.800488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.800488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.362073 (E_RNA)
where:
Base-Base interactions energy: -775.377
where: short stacking energy: -315.869
Base-Backbone interact. energy: -2.159
local terms energy: -318.825995
where:
bonds (distance) C4'-P energy: -48.525
bonds (distance) P-C4' energy: -77.146
flat angles C4'-P-C4' energy: -67.377
flat angles P-C4'-P energy: -43.324
tors. eta vs tors. theta energy: -82.455
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -1056.560368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.560368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.754183 (E_RNA)
where:
Base-Base interactions energy: -724.066
where: short stacking energy: -297.453
Base-Backbone interact. energy: -0.675
local terms energy: -333.013569
where:
bonds (distance) C4'-P energy: -60.605
bonds (distance) P-C4' energy: -67.645
flat angles C4'-P-C4' energy: -68.086
flat angles P-C4'-P energy: -51.154
tors. eta vs tors. theta energy: -85.524
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -1025.074270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.074270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.561286 (E_RNA)
where:
Base-Base interactions energy: -745.707
where: short stacking energy: -285.725
Base-Backbone interact. energy: 2.398
local terms energy: -283.252719
where:
bonds (distance) C4'-P energy: -46.905
bonds (distance) P-C4' energy: -61.802
flat angles C4'-P-C4' energy: -61.782
flat angles P-C4'-P energy: -44.662
tors. eta vs tors. theta energy: -68.101
Dist. restrs. and SS energy: 1.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -940.109224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.109224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.343334 (E_RNA)
where:
Base-Base interactions energy: -669.609
where: short stacking energy: -276.676
Base-Backbone interact. energy: -0.497
local terms energy: -278.237357
where:
bonds (distance) C4'-P energy: -53.256
bonds (distance) P-C4' energy: -55.646
flat angles C4'-P-C4' energy: -64.278
flat angles P-C4'-P energy: -36.804
tors. eta vs tors. theta energy: -68.252
Dist. restrs. and SS energy: 8.234 (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: 142
Temperature: 1.285714
Total energy: -919.066229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.066229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.769757 (E_RNA)
where:
Base-Base interactions energy: -671.230
where: short stacking energy: -280.337
Base-Backbone interact. energy: -0.964
local terms energy: -252.575554
where:
bonds (distance) C4'-P energy: -37.590
bonds (distance) P-C4' energy: -53.273
flat angles C4'-P-C4' energy: -49.156
flat angles P-C4'-P energy: -49.581
tors. eta vs tors. theta energy: -62.975
Dist. restrs. and SS energy: 5.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -817.494745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.494745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.682533 (E_RNA)
where:
Base-Base interactions energy: -576.576
where: short stacking energy: -223.258
Base-Backbone interact. energy: -1.560
local terms energy: -252.547197
where:
bonds (distance) C4'-P energy: -55.898
bonds (distance) P-C4' energy: -55.343
flat angles C4'-P-C4' energy: -53.959
flat angles P-C4'-P energy: -37.900
tors. eta vs tors. theta energy: -49.446
Dist. restrs. and SS energy: 13.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1224.698798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.698798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.483465 (E_RNA)
where:
Base-Base interactions energy: -869.144
where: short stacking energy: -339.625
Base-Backbone interact. energy: -2.573
local terms energy: -354.766812
where:
bonds (distance) C4'-P energy: -63.919
bonds (distance) P-C4' energy: -66.826
flat angles C4'-P-C4' energy: -71.573
flat angles P-C4'-P energy: -54.497
tors. eta vs tors. theta energy: -97.952
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -1153.177523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.177523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.365631 (E_RNA)
where:
Base-Base interactions energy: -798.234
where: short stacking energy: -319.860
Base-Backbone interact. energy: -1.224
local terms energy: -354.908185
where:
bonds (distance) C4'-P energy: -61.127
bonds (distance) P-C4' energy: -67.200
flat angles C4'-P-C4' energy: -76.449
flat angles P-C4'-P energy: -59.934
tors. eta vs tors. theta energy: -90.198
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -1147.392695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.392695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.564755 (E_RNA)
where:
Base-Base interactions energy: -796.887
where: short stacking energy: -315.561
Base-Backbone interact. energy: -0.787
local terms energy: -351.891413
where:
bonds (distance) C4'-P energy: -71.939
bonds (distance) P-C4' energy: -63.554
flat angles C4'-P-C4' energy: -67.538
flat angles P-C4'-P energy: -52.351
tors. eta vs tors. theta energy: -96.509
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -1056.882447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.882447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.505816 (E_RNA)
where:
Base-Base interactions energy: -736.131
where: short stacking energy: -297.936
Base-Backbone interact. energy: -1.877
local terms energy: -321.498593
where:
bonds (distance) C4'-P energy: -50.221
bonds (distance) P-C4' energy: -68.310
flat angles C4'-P-C4' energy: -61.957
flat angles P-C4'-P energy: -53.775
tors. eta vs tors. theta energy: -87.236
Dist. restrs. and SS energy: 2.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -1025.050854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.050854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.147511 (E_RNA)
where:
Base-Base interactions energy: -732.489
where: short stacking energy: -288.903
Base-Backbone interact. energy: 2.648
local terms energy: -296.306332
where:
bonds (distance) C4'-P energy: -48.657
bonds (distance) P-C4' energy: -57.754
flat angles C4'-P-C4' energy: -63.485
flat angles P-C4'-P energy: -45.731
tors. eta vs tors. theta energy: -80.680
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: 6, replica: 6
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -957.355302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.355302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.584753 (E_RNA)
where:
Base-Base interactions energy: -685.543
where: short stacking energy: -294.605
Base-Backbone interact. energy: -0.343
local terms energy: -280.699329
where:
bonds (distance) C4'-P energy: -45.713
bonds (distance) P-C4' energy: -44.734
flat angles C4'-P-C4' energy: -70.502
flat angles P-C4'-P energy: -43.097
tors. eta vs tors. theta energy: -76.653
Dist. restrs. and SS energy: 9.229 (S_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: 143
Temperature: 1.285714
Total energy: -889.011480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.011480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.990886 (E_RNA)
where:
Base-Base interactions energy: -655.959
where: short stacking energy: -252.667
Base-Backbone interact. energy: -1.099
local terms energy: -238.043161
where:
bonds (distance) C4'-P energy: -54.293
bonds (distance) P-C4' energy: -36.441
flat angles C4'-P-C4' energy: -55.286
flat angles P-C4'-P energy: -38.301
tors. eta vs tors. theta energy: -53.722
Dist. restrs. and SS energy: 5.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -823.094722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.094722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.141635 (E_RNA)
where:
Base-Base interactions energy: -587.642
where: short stacking energy: -236.832
Base-Backbone interact. energy: -0.703
local terms energy: -254.796605
where:
bonds (distance) C4'-P energy: -56.740
bonds (distance) P-C4' energy: -57.403
flat angles C4'-P-C4' energy: -46.012
flat angles P-C4'-P energy: -36.044
tors. eta vs tors. theta energy: -58.598
Dist. restrs. and SS energy: 20.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1201.532826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.532826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.218598 (E_RNA)
where:
Base-Base interactions energy: -860.468
where: short stacking energy: -346.779
Base-Backbone interact. energy: -1.008
local terms energy: -341.742534
where:
bonds (distance) C4'-P energy: -63.451
bonds (distance) P-C4' energy: -56.627
flat angles C4'-P-C4' energy: -83.414
flat angles P-C4'-P energy: -40.917
tors. eta vs tors. theta energy: -97.333
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -1145.575948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.575948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.534704 (E_RNA)
where:
Base-Base interactions energy: -813.201
where: short stacking energy: -333.573
Base-Backbone interact. energy: -1.359
local terms energy: -331.974505
where:
bonds (distance) C4'-P energy: -62.487
bonds (distance) P-C4' energy: -56.776
flat angles C4'-P-C4' energy: -75.827
flat angles P-C4'-P energy: -46.497
tors. eta vs tors. theta energy: -90.387
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: 3, replica: 7
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -1132.605322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.605322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.187201 (E_RNA)
where:
Base-Base interactions energy: -798.195
where: short stacking energy: -306.736
Base-Backbone interact. energy: -1.399
local terms energy: -334.592985
where:
bonds (distance) C4'-P energy: -69.935
bonds (distance) P-C4' energy: -56.232
flat angles C4'-P-C4' energy: -75.429
flat angles P-C4'-P energy: -50.277
tors. eta vs tors. theta energy: -82.719
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -1074.893799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.893799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.002337 (E_RNA)
where:
Base-Base interactions energy: -757.632
where: short stacking energy: -320.265
Base-Backbone interact. energy: -2.079
local terms energy: -316.290973
where:
bonds (distance) C4'-P energy: -56.251
bonds (distance) P-C4' energy: -62.744
flat angles C4'-P-C4' energy: -63.095
flat angles P-C4'-P energy: -45.203
tors. eta vs tors. theta energy: -88.998
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: 5, replica: 6
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -994.212668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.212668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.978703 (E_RNA)
where:
Base-Base interactions energy: -712.865
where: short stacking energy: -302.480
Base-Backbone interact. energy: 0.500
local terms energy: -288.613682
where:
bonds (distance) C4'-P energy: -53.811
bonds (distance) P-C4' energy: -60.623
flat angles C4'-P-C4' energy: -70.908
flat angles P-C4'-P energy: -30.846
tors. eta vs tors. theta energy: -72.426
Dist. restrs. and SS energy: 6.766 (S_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: 144
Temperature: 1.221429
Total energy: -1015.964953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.964953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.105066 (E_RNA)
where:
Base-Base interactions energy: -726.174
where: short stacking energy: -299.369
Base-Backbone interact. energy: -1.268
local terms energy: -289.663581
where:
bonds (distance) C4'-P energy: -53.294
bonds (distance) P-C4' energy: -59.658
flat angles C4'-P-C4' energy: -56.081
flat angles P-C4'-P energy: -41.530
tors. eta vs tors. theta energy: -79.099
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -889.887812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.887812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.245225 (E_RNA)
where:
Base-Base interactions energy: -627.314
where: short stacking energy: -250.862
Base-Backbone interact. energy: -0.546
local terms energy: -265.385156
where:
bonds (distance) C4'-P energy: -45.484
bonds (distance) P-C4' energy: -63.883
flat angles C4'-P-C4' energy: -67.083
flat angles P-C4'-P energy: -27.292
tors. eta vs tors. theta energy: -61.643
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -826.170111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.170111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.132237 (E_RNA)
where:
Base-Base interactions energy: -593.701
where: short stacking energy: -248.912
Base-Backbone interact. energy: -1.157
local terms energy: -246.274436
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -56.526
flat angles C4'-P-C4' energy: -68.685
flat angles P-C4'-P energy: -28.562
tors. eta vs tors. theta energy: -63.211
Dist. restrs. and SS energy: 14.962 (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: 8
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1198.571634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.571634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.295578 (E_RNA)
where:
Base-Base interactions energy: -835.118
where: short stacking energy: -329.510
Base-Backbone interact. energy: -1.417
local terms energy: -363.760441
where:
bonds (distance) C4'-P energy: -59.835
bonds (distance) P-C4' energy: -68.337
flat angles C4'-P-C4' energy: -77.616
flat angles P-C4'-P energy: -57.490
tors. eta vs tors. theta energy: -100.481
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -1181.992645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.992645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.714083 (E_RNA)
where:
Base-Base interactions energy: -826.632
where: short stacking energy: -362.220
Base-Backbone interact. energy: -1.210
local terms energy: -354.872084
where:
bonds (distance) C4'-P energy: -61.384
bonds (distance) P-C4' energy: -63.744
flat angles C4'-P-C4' energy: -75.840
flat angles P-C4'-P energy: -52.926
tors. eta vs tors. theta energy: -100.978
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -1117.905236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.905236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.722893 (E_RNA)
where:
Base-Base interactions energy: -785.744
where: short stacking energy: -321.206
Base-Backbone interact. energy: 1.333
local terms energy: -335.311904
where:
bonds (distance) C4'-P energy: -58.273
bonds (distance) P-C4' energy: -69.454
flat angles C4'-P-C4' energy: -72.066
flat angles P-C4'-P energy: -46.559
tors. eta vs tors. theta energy: -88.959
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -1009.153807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.153807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.458005 (E_RNA)
where:
Base-Base interactions energy: -703.016
where: short stacking energy: -287.336
Base-Backbone interact. energy: 0.116
local terms energy: -312.557728
where:
bonds (distance) C4'-P energy: -58.161
bonds (distance) P-C4' energy: -55.501
flat angles C4'-P-C4' energy: -76.069
flat angles P-C4'-P energy: -40.982
tors. eta vs tors. theta energy: -81.845
Dist. restrs. and SS energy: 6.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -1054.974756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.974756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.889511 (E_RNA)
where:
Base-Base interactions energy: -758.046
where: short stacking energy: -323.656
Base-Backbone interact. energy: 4.419
local terms energy: -303.262726
where:
bonds (distance) C4'-P energy: -47.926
bonds (distance) P-C4' energy: -70.196
flat angles C4'-P-C4' energy: -63.795
flat angles P-C4'-P energy: -35.914
tors. eta vs tors. theta energy: -85.431
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -1010.382544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.382544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.710453 (E_RNA)
where:
Base-Base interactions energy: -724.176
where: short stacking energy: -277.029
Base-Backbone interact. energy: 2.541
local terms energy: -290.075127
where:
bonds (distance) C4'-P energy: -56.726
bonds (distance) P-C4' energy: -53.311
flat angles C4'-P-C4' energy: -57.521
flat angles P-C4'-P energy: -48.411
tors. eta vs tors. theta energy: -74.107
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -916.347245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.347245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.193465 (E_RNA)
where:
Base-Base interactions energy: -653.726
where: short stacking energy: -255.033
Base-Backbone interact. energy: 0.540
local terms energy: -269.007690
where:
bonds (distance) C4'-P energy: -55.432
bonds (distance) P-C4' energy: -58.868
flat angles C4'-P-C4' energy: -68.470
flat angles P-C4'-P energy: -25.766
tors. eta vs tors. theta energy: -60.471
Dist. restrs. and SS energy: 5.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -855.421326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.421326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.241810 (E_RNA)
where:
Base-Base interactions energy: -625.079
where: short stacking energy: -261.592
Base-Backbone interact. energy: -2.222
local terms energy: -247.941039
where:
bonds (distance) C4'-P energy: -50.675
bonds (distance) P-C4' energy: -45.928
flat angles C4'-P-C4' energy: -61.555
flat angles P-C4'-P energy: -29.878
tors. eta vs tors. theta energy: -59.905
Dist. restrs. and SS energy: 19.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1190.958996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.958996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.642490 (E_RNA)
where:
Base-Base interactions energy: -839.228
where: short stacking energy: -361.144
Base-Backbone interact. energy: -0.820
local terms energy: -351.594376
where:
bonds (distance) C4'-P energy: -68.377
bonds (distance) P-C4' energy: -58.336
flat angles C4'-P-C4' energy: -73.218
flat angles P-C4'-P energy: -52.698
tors. eta vs tors. theta energy: -98.965
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -1207.305834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.305834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.421987 (E_RNA)
where:
Base-Base interactions energy: -850.480
where: short stacking energy: -350.338
Base-Backbone interact. energy: -1.219
local terms energy: -357.723217
where:
bonds (distance) C4'-P energy: -64.758
bonds (distance) P-C4' energy: -64.468
flat angles C4'-P-C4' energy: -78.019
flat angles P-C4'-P energy: -53.022
tors. eta vs tors. theta energy: -97.456
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -1111.901850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.901850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.646830 (E_RNA)
where:
Base-Base interactions energy: -776.301
where: short stacking energy: -310.295
Base-Backbone interact. energy: 0.240
local terms energy: -337.585377
where:
bonds (distance) C4'-P energy: -58.505
bonds (distance) P-C4' energy: -55.079
flat angles C4'-P-C4' energy: -80.632
flat angles P-C4'-P energy: -49.474
tors. eta vs tors. theta energy: -93.895
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -1025.084210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.084210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.465046 (E_RNA)
where:
Base-Base interactions energy: -731.512
where: short stacking energy: -307.232
Base-Backbone interact. energy: 0.047
local terms energy: -299.000067
where:
bonds (distance) C4'-P energy: -56.351
bonds (distance) P-C4' energy: -57.210
flat angles C4'-P-C4' energy: -68.986
flat angles P-C4'-P energy: -45.193
tors. eta vs tors. theta energy: -71.260
Dist. restrs. and SS energy: 5.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -1023.161483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.161483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.173270 (E_RNA)
where:
Base-Base interactions energy: -710.178
where: short stacking energy: -284.251
Base-Backbone interact. energy: -0.153
local terms energy: -315.842401
where:
bonds (distance) C4'-P energy: -63.874
bonds (distance) P-C4' energy: -66.801
flat angles C4'-P-C4' energy: -65.410
flat angles P-C4'-P energy: -34.409
tors. eta vs tors. theta energy: -85.348
Dist. restrs. and SS energy: 3.012 (S_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: 146
Temperature: 1.221429
Total energy: -996.501880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.501880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.205587 (E_RNA)
where:
Base-Base interactions energy: -691.866
where: short stacking energy: -282.126
Base-Backbone interact. energy: -0.001
local terms energy: -305.338668
where:
bonds (distance) C4'-P energy: -56.520
bonds (distance) P-C4' energy: -68.026
flat angles C4'-P-C4' energy: -60.056
flat angles P-C4'-P energy: -40.057
tors. eta vs tors. theta energy: -80.679
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: 146
Temperature: 1.285714
Total energy: -892.486671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.486671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.305020 (E_RNA)
where:
Base-Base interactions energy: -614.383
where: short stacking energy: -239.973
Base-Backbone interact. energy: -0.556
local terms energy: -282.366266
where:
bonds (distance) C4'-P energy: -55.045
bonds (distance) P-C4' energy: -57.608
flat angles C4'-P-C4' energy: -72.467
flat angles P-C4'-P energy: -35.546
tors. eta vs tors. theta energy: -61.700
Dist. restrs. and SS energy: 4.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -831.961503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.961503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.474388 (E_RNA)
where:
Base-Base interactions energy: -608.625
where: short stacking energy: -245.449
Base-Backbone interact. energy: -0.822
local terms energy: -238.027081
where:
bonds (distance) C4'-P energy: -34.083
bonds (distance) P-C4' energy: -50.171
flat angles C4'-P-C4' energy: -54.225
flat angles P-C4'-P energy: -35.489
tors. eta vs tors. theta energy: -64.059
Dist. restrs. and SS energy: 15.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1209.278794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.278794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.703948 (E_RNA)
where:
Base-Base interactions energy: -841.439
where: short stacking energy: -354.590
Base-Backbone interact. energy: -1.078
local terms energy: -367.187729
where:
bonds (distance) C4'-P energy: -62.368
bonds (distance) P-C4' energy: -70.817
flat angles C4'-P-C4' energy: -79.356
flat angles P-C4'-P energy: -56.557
tors. eta vs tors. theta energy: -98.089
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: 8
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -1194.220818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.220818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.196507 (E_RNA)
where:
Base-Base interactions energy: -850.023
where: short stacking energy: -342.899
Base-Backbone interact. energy: -1.447
local terms energy: -344.726906
where:
bonds (distance) C4'-P energy: -56.341
bonds (distance) P-C4' energy: -63.761
flat angles C4'-P-C4' energy: -66.576
flat angles P-C4'-P energy: -55.283
tors. eta vs tors. theta energy: -102.765
Dist. restrs. and SS energy: 1.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -1139.396759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.396759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.173879 (E_RNA)
where:
Base-Base interactions energy: -800.334
where: short stacking energy: -323.421
Base-Backbone interact. energy: -0.392
local terms energy: -340.448434
where:
bonds (distance) C4'-P energy: -59.980
bonds (distance) P-C4' energy: -59.974
flat angles C4'-P-C4' energy: -79.289
flat angles P-C4'-P energy: -51.778
tors. eta vs tors. theta energy: -89.428
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -1021.957538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.957538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.070354 (E_RNA)
where:
Base-Base interactions energy: -726.226
where: short stacking energy: -301.094
Base-Backbone interact. energy: -2.355
local terms energy: -297.489954
where:
bonds (distance) C4'-P energy: -53.215
bonds (distance) P-C4' energy: -53.322
flat angles C4'-P-C4' energy: -61.607
flat angles P-C4'-P energy: -50.481
tors. eta vs tors. theta energy: -78.865
Dist. restrs. and SS energy: 4.113 (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: 5
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -1015.625500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.625500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.834402 (E_RNA)
where:
Base-Base interactions energy: -709.497
where: short stacking energy: -279.567
Base-Backbone interact. energy: 1.551
local terms energy: -311.888417
where:
bonds (distance) C4'-P energy: -61.739
bonds (distance) P-C4' energy: -69.070
flat angles C4'-P-C4' energy: -62.836
flat angles P-C4'-P energy: -40.991
tors. eta vs tors. theta energy: -77.253
Dist. restrs. and SS energy: 4.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -1051.055197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.055197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.219883 (E_RNA)
where:
Base-Base interactions energy: -751.017
where: short stacking energy: -304.215
Base-Backbone interact. energy: -0.768
local terms energy: -300.434630
where:
bonds (distance) C4'-P energy: -56.772
bonds (distance) P-C4' energy: -63.174
flat angles C4'-P-C4' energy: -70.271
flat angles P-C4'-P energy: -32.963
tors. eta vs tors. theta energy: -77.254
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -928.112428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.112428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.170357 (E_RNA)
where:
Base-Base interactions energy: -645.744
where: short stacking energy: -249.775
Base-Backbone interact. energy: -2.294
local terms energy: -286.132766
where:
bonds (distance) C4'-P energy: -55.017
bonds (distance) P-C4' energy: -69.671
flat angles C4'-P-C4' energy: -63.975
flat angles P-C4'-P energy: -40.467
tors. eta vs tors. theta energy: -57.004
Dist. restrs. and SS energy: 6.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -813.981386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.981386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.565431 (E_RNA)
where:
Base-Base interactions energy: -592.144
where: short stacking energy: -220.796
Base-Backbone interact. energy: -0.524
local terms energy: -235.897477
where:
bonds (distance) C4'-P energy: -59.128
bonds (distance) P-C4' energy: -38.767
flat angles C4'-P-C4' energy: -41.753
flat angles P-C4'-P energy: -41.661
tors. eta vs tors. theta energy: -54.588
Dist. restrs. and SS energy: 14.584 (S_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: 148
Temperature: 0.900000
Total energy: -1177.396207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.396207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.930236 (E_RNA)
where:
Base-Base interactions energy: -834.084
where: short stacking energy: -359.034
Base-Backbone interact. energy: -1.876
local terms energy: -341.970241
where:
bonds (distance) C4'-P energy: -63.486
bonds (distance) P-C4' energy: -59.868
flat angles C4'-P-C4' energy: -69.770
flat angles P-C4'-P energy: -50.928
tors. eta vs tors. theta energy: -97.919
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: 2, replica: 8
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -1189.258658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.258658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.056334 (E_RNA)
where:
Base-Base interactions energy: -852.117
where: short stacking energy: -337.704
Base-Backbone interact. energy: -0.365
local terms energy: -340.574621
where:
bonds (distance) C4'-P energy: -60.378
bonds (distance) P-C4' energy: -66.965
flat angles C4'-P-C4' energy: -68.154
flat angles P-C4'-P energy: -45.892
tors. eta vs tors. theta energy: -99.186
Dist. restrs. and SS energy: 3.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -1144.680985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.680985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.511930 (E_RNA)
where:
Base-Base interactions energy: -807.670
where: short stacking energy: -334.432
Base-Backbone interact. energy: -0.332
local terms energy: -337.509802
where:
bonds (distance) C4'-P energy: -58.173
bonds (distance) P-C4' energy: -69.687
flat angles C4'-P-C4' energy: -76.663
flat angles P-C4'-P energy: -45.281
tors. eta vs tors. theta energy: -87.705
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: 4, replica: 6
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -1020.071655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.071655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.669646 (E_RNA)
where:
Base-Base interactions energy: -726.896
where: short stacking energy: -307.960
Base-Backbone interact. energy: 3.017
local terms energy: -299.790513
where:
bonds (distance) C4'-P energy: -54.577
bonds (distance) P-C4' energy: -51.849
flat angles C4'-P-C4' energy: -76.471
flat angles P-C4'-P energy: -42.580
tors. eta vs tors. theta energy: -74.314
Dist. restrs. and SS energy: 3.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -1057.630864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.630864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.745842 (E_RNA)
where:
Base-Base interactions energy: -750.731
where: short stacking energy: -294.989
Base-Backbone interact. energy: -1.029
local terms energy: -306.986337
where:
bonds (distance) C4'-P energy: -52.922
bonds (distance) P-C4' energy: -57.413
flat angles C4'-P-C4' energy: -63.746
flat angles P-C4'-P energy: -51.909
tors. eta vs tors. theta energy: -80.995
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -1023.116708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.116708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.444203 (E_RNA)
where:
Base-Base interactions energy: -716.380
where: short stacking energy: -302.308
Base-Backbone interact. energy: -1.040
local terms energy: -308.023504
where:
bonds (distance) C4'-P energy: -49.189
bonds (distance) P-C4' energy: -61.761
flat angles C4'-P-C4' energy: -61.495
flat angles P-C4'-P energy: -43.766
tors. eta vs tors. theta energy: -91.813
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: 7, replica: 4
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -918.337126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.337126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.253379 (E_RNA)
where:
Base-Base interactions energy: -639.433
where: short stacking energy: -248.790
Base-Backbone interact. energy: -1.614
local terms energy: -284.206259
where:
bonds (distance) C4'-P energy: -59.955
bonds (distance) P-C4' energy: -69.639
flat angles C4'-P-C4' energy: -65.619
flat angles P-C4'-P energy: -30.125
tors. eta vs tors. theta energy: -58.869
Dist. restrs. and SS energy: 6.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -816.260717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.260717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.154115 (E_RNA)
where:
Base-Base interactions energy: -570.918
where: short stacking energy: -223.460
Base-Backbone interact. energy: 3.533
local terms energy: -256.769337
where:
bonds (distance) C4'-P energy: -57.650
bonds (distance) P-C4' energy: -51.216
flat angles C4'-P-C4' energy: -61.550
flat angles P-C4'-P energy: -33.610
tors. eta vs tors. theta energy: -52.742
Dist. restrs. and SS energy: 7.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1200.689332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.689332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.042988 (E_RNA)
where:
Base-Base interactions energy: -861.277
where: short stacking energy: -344.032
Base-Backbone interact. energy: 2.761
local terms energy: -342.527111
where:
bonds (distance) C4'-P energy: -59.311
bonds (distance) P-C4' energy: -63.384
flat angles C4'-P-C4' energy: -83.453
flat angles P-C4'-P energy: -44.752
tors. eta vs tors. theta energy: -91.627
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: 2, replica: 8
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -1207.202284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.202284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.138668 (E_RNA)
where:
Base-Base interactions energy: -868.944
where: short stacking energy: -336.298
Base-Backbone interact. energy: 0.323
local terms energy: -341.517907
where:
bonds (distance) C4'-P energy: -58.251
bonds (distance) P-C4' energy: -66.603
flat angles C4'-P-C4' energy: -76.874
flat angles P-C4'-P energy: -49.118
tors. eta vs tors. theta energy: -90.672
Dist. restrs. and SS energy: 2.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -1188.836630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.836630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.213847 (E_RNA)
where:
Base-Base interactions energy: -838.809
where: short stacking energy: -337.275
Base-Backbone interact. energy: 0.080
local terms energy: -351.485557
where:
bonds (distance) C4'-P energy: -64.392
bonds (distance) P-C4' energy: -62.296
flat angles C4'-P-C4' energy: -77.037
flat angles P-C4'-P energy: -48.745
tors. eta vs tors. theta energy: -99.016
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -1078.376625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.376625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.299117 (E_RNA)
where:
Base-Base interactions energy: -762.911
where: short stacking energy: -301.230
Base-Backbone interact. energy: -0.504
local terms energy: -315.884507
where:
bonds (distance) C4'-P energy: -66.986
bonds (distance) P-C4' energy: -62.059
flat angles C4'-P-C4' energy: -55.137
flat angles P-C4'-P energy: -45.096
tors. eta vs tors. theta energy: -86.607
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -1006.865488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.865488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.411804 (E_RNA)
where:
Base-Base interactions energy: -727.588
where: short stacking energy: -295.258
Base-Backbone interact. energy: 3.184
local terms energy: -289.007316
where:
bonds (distance) C4'-P energy: -55.710
bonds (distance) P-C4' energy: -54.236
flat angles C4'-P-C4' energy: -61.578
flat angles P-C4'-P energy: -52.234
tors. eta vs tors. theta energy: -65.249
Dist. restrs. and SS energy: 6.546 (S_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: 149
Temperature: 1.221429
Total energy: -1020.775533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.775533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.369902 (E_RNA)
where:
Base-Base interactions energy: -724.370
where: short stacking energy: -300.088
Base-Backbone interact. energy: 0.462
local terms energy: -299.461458
where:
bonds (distance) C4'-P energy: -50.939
bonds (distance) P-C4' energy: -51.652
flat angles C4'-P-C4' energy: -61.876
flat angles P-C4'-P energy: -50.185
tors. eta vs tors. theta energy: -84.809
Dist. restrs. and SS energy: 2.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -882.350778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.350778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.747797 (E_RNA)
where:
Base-Base interactions energy: -635.275
where: short stacking energy: -253.681
Base-Backbone interact. energy: 0.059
local terms energy: -253.531448
where:
bonds (distance) C4'-P energy: -41.325
bonds (distance) P-C4' energy: -45.248
flat angles C4'-P-C4' energy: -65.014
flat angles P-C4'-P energy: -37.544
tors. eta vs tors. theta energy: -64.400
Dist. restrs. and SS energy: 6.397 (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: 2
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -823.598003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.598003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.902376 (E_RNA)
where:
Base-Base interactions energy: -561.607
where: short stacking energy: -230.753
Base-Backbone interact. energy: 0.636
local terms energy: -272.931252
where:
bonds (distance) C4'-P energy: -62.643
bonds (distance) P-C4' energy: -59.177
flat angles C4'-P-C4' energy: -55.322
flat angles P-C4'-P energy: -39.005
tors. eta vs tors. theta energy: -56.785
Dist. restrs. and SS energy: 10.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1230.961742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.961742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.977784 (E_RNA)
where:
Base-Base interactions energy: -875.291
where: short stacking energy: -358.216
Base-Backbone interact. energy: -1.209
local terms energy: -358.477242
where:
bonds (distance) C4'-P energy: -68.494
bonds (distance) P-C4' energy: -66.032
flat angles C4'-P-C4' energy: -81.096
flat angles P-C4'-P energy: -45.258
tors. eta vs tors. theta energy: -97.598
Dist. restrs. and SS energy: 4.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -1153.602092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.602092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.384602 (E_RNA)
where:
Base-Base interactions energy: -809.638
where: short stacking energy: -338.808
Base-Backbone interact. energy: -1.795
local terms energy: -342.952420
where:
bonds (distance) C4'-P energy: -66.437
bonds (distance) P-C4' energy: -64.769
flat angles C4'-P-C4' energy: -68.939
flat angles P-C4'-P energy: -49.181
tors. eta vs tors. theta energy: -93.625
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: 3, replica: 7
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -1176.706871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.706871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.047041 (E_RNA)
where:
Base-Base interactions energy: -831.214
where: short stacking energy: -348.252
Base-Backbone interact. energy: 0.254
local terms energy: -347.087752
where:
bonds (distance) C4'-P energy: -59.122
bonds (distance) P-C4' energy: -66.475
flat angles C4'-P-C4' energy: -79.204
flat angles P-C4'-P energy: -47.611
tors. eta vs tors. theta energy: -94.676
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -1109.624732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.624732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.946216 (E_RNA)
where:
Base-Base interactions energy: -788.119
where: short stacking energy: -331.421
Base-Backbone interact. energy: -0.488
local terms energy: -321.338972
where:
bonds (distance) C4'-P energy: -62.392
bonds (distance) P-C4' energy: -55.848
flat angles C4'-P-C4' energy: -60.943
flat angles P-C4'-P energy: -46.558
tors. eta vs tors. theta energy: -95.597
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: 5
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -1029.346064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.346064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.773784 (E_RNA)
where:
Base-Base interactions energy: -717.235
where: short stacking energy: -291.469
Base-Backbone interact. energy: 0.414
local terms energy: -316.952014
where:
bonds (distance) C4'-P energy: -53.082
bonds (distance) P-C4' energy: -69.894
flat angles C4'-P-C4' energy: -63.469
flat angles P-C4'-P energy: -41.992
tors. eta vs tors. theta energy: -88.516
Dist. restrs. and SS energy: 4.428 (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: 6
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -976.733729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.733729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.027868 (E_RNA)
where:
Base-Base interactions energy: -692.626
where: short stacking energy: -278.177
Base-Backbone interact. energy: 0.699
local terms energy: -289.101016
where:
bonds (distance) C4'-P energy: -44.679
bonds (distance) P-C4' energy: -60.918
flat angles C4'-P-C4' energy: -67.481
flat angles P-C4'-P energy: -36.418
tors. eta vs tors. theta energy: -79.605
Dist. restrs. and SS energy: 4.294 (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: 4
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -875.184484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.184484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.488801 (E_RNA)
where:
Base-Base interactions energy: -628.063
where: short stacking energy: -247.760
Base-Backbone interact. energy: 0.587
local terms energy: -253.011977
where:
bonds (distance) C4'-P energy: -58.972
bonds (distance) P-C4' energy: -56.561
flat angles C4'-P-C4' energy: -53.975
flat angles P-C4'-P energy: -29.026
tors. eta vs tors. theta energy: -54.477
Dist. restrs. and SS energy: 5.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -781.707646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.707646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.386843 (E_RNA)
where:
Base-Base interactions energy: -576.378
where: short stacking energy: -229.091
Base-Backbone interact. energy: 2.692
local terms energy: -226.700972
where:
bonds (distance) C4'-P energy: -47.859
bonds (distance) P-C4' energy: -36.535
flat angles C4'-P-C4' energy: -58.419
flat angles P-C4'-P energy: -28.716
tors. eta vs tors. theta energy: -55.172
Dist. restrs. and SS energy: 18.679 (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: 8
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1237.073512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.073512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.038063 (E_RNA)
where:
Base-Base interactions energy: -880.847
where: short stacking energy: -356.278
Base-Backbone interact. energy: -2.633
local terms energy: -357.557940
where:
bonds (distance) C4'-P energy: -63.481
bonds (distance) P-C4' energy: -63.056
flat angles C4'-P-C4' energy: -75.698
flat angles P-C4'-P energy: -52.431
tors. eta vs tors. theta energy: -102.892
Dist. restrs. and SS energy: 3.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -1178.238822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.238822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.741439 (E_RNA)
where:
Base-Base interactions energy: -831.285
where: short stacking energy: -343.854
Base-Backbone interact. energy: -1.128
local terms energy: -346.328504
where:
bonds (distance) C4'-P energy: -65.529
bonds (distance) P-C4' energy: -67.750
flat angles C4'-P-C4' energy: -70.234
flat angles P-C4'-P energy: -50.818
tors. eta vs tors. theta energy: -91.998
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: 3, replica: 7
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -1169.380081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.380081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.860980 (E_RNA)
where:
Base-Base interactions energy: -829.762
where: short stacking energy: -337.093
Base-Backbone interact. energy: 1.293
local terms energy: -341.391540
where:
bonds (distance) C4'-P energy: -62.936
bonds (distance) P-C4' energy: -59.249
flat angles C4'-P-C4' energy: -74.249
flat angles P-C4'-P energy: -53.733
tors. eta vs tors. theta energy: -91.225
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: 4, replica: 1
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -1077.785794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.785794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.781182 (E_RNA)
where:
Base-Base interactions energy: -758.202
where: short stacking energy: -303.172
Base-Backbone interact. energy: -0.929
local terms energy: -319.650440
where:
bonds (distance) C4'-P energy: -50.849
bonds (distance) P-C4' energy: -65.140
flat angles C4'-P-C4' energy: -69.627
flat angles P-C4'-P energy: -48.018
tors. eta vs tors. theta energy: -86.017
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -1005.429802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.429802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.394005 (E_RNA)
where:
Base-Base interactions energy: -718.557
where: short stacking energy: -297.313
Base-Backbone interact. energy: -1.333
local terms energy: -290.504259
where:
bonds (distance) C4'-P energy: -49.079
bonds (distance) P-C4' energy: -44.636
flat angles C4'-P-C4' energy: -69.646
flat angles P-C4'-P energy: -43.542
tors. eta vs tors. theta energy: -83.602
Dist. restrs. and SS energy: 4.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -925.270703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.270703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.853576 (E_RNA)
where:
Base-Base interactions energy: -647.411
where: short stacking energy: -255.706
Base-Backbone interact. energy: -0.885
local terms energy: -284.558031
where:
bonds (distance) C4'-P energy: -61.055
bonds (distance) P-C4' energy: -63.062
flat angles C4'-P-C4' energy: -61.349
flat angles P-C4'-P energy: -31.035
tors. eta vs tors. theta energy: -68.057
Dist. restrs. and SS energy: 7.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -970.428443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.428443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.542064 (E_RNA)
where:
Base-Base interactions energy: -675.995
where: short stacking energy: -256.185
Base-Backbone interact. energy: -0.982
local terms energy: -295.564445
where:
bonds (distance) C4'-P energy: -59.599
bonds (distance) P-C4' energy: -59.103
flat angles C4'-P-C4' energy: -66.302
flat angles P-C4'-P energy: -38.948
tors. eta vs tors. theta energy: -71.612
Dist. restrs. and SS energy: 2.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -787.231691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.231691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.118847 (E_RNA)
where:
Base-Base interactions energy: -577.708
where: short stacking energy: -219.700
Base-Backbone interact. energy: 0.375
local terms energy: -224.785258
where:
bonds (distance) C4'-P energy: -41.995
bonds (distance) P-C4' energy: -54.784
flat angles C4'-P-C4' energy: -52.960
flat angles P-C4'-P energy: -31.791
tors. eta vs tors. theta energy: -43.256
Dist. restrs. and SS energy: 14.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1223.433657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.433657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.070677 (E_RNA)
where:
Base-Base interactions energy: -865.432
where: short stacking energy: -339.390
Base-Backbone interact. energy: -1.536
local terms energy: -360.102578
where:
bonds (distance) C4'-P energy: -67.299
bonds (distance) P-C4' energy: -73.761
flat angles C4'-P-C4' energy: -68.627
flat angles P-C4'-P energy: -56.603
tors. eta vs tors. theta energy: -93.812
Dist. restrs. and SS energy: 3.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -1180.559728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.559728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.296301 (E_RNA)
where:
Base-Base interactions energy: -826.922
where: short stacking energy: -352.884
Base-Backbone interact. energy: -2.025
local terms energy: -352.349788
where:
bonds (distance) C4'-P energy: -72.878
bonds (distance) P-C4' energy: -62.751
flat angles C4'-P-C4' energy: -72.331
flat angles P-C4'-P energy: -51.668
tors. eta vs tors. theta energy: -92.723
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: 7
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -1180.465231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.465231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.768819 (E_RNA)
where:
Base-Base interactions energy: -825.677
where: short stacking energy: -335.830
Base-Backbone interact. energy: -0.853
local terms energy: -355.239037
where:
bonds (distance) C4'-P energy: -68.124
bonds (distance) P-C4' energy: -65.046
flat angles C4'-P-C4' energy: -69.710
flat angles P-C4'-P energy: -57.253
tors. eta vs tors. theta energy: -95.106
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -1114.014675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.014675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.099150 (E_RNA)
where:
Base-Base interactions energy: -782.342
where: short stacking energy: -330.725
Base-Backbone interact. energy: -2.622
local terms energy: -330.135353
where:
bonds (distance) C4'-P energy: -53.338
bonds (distance) P-C4' energy: -62.096
flat angles C4'-P-C4' energy: -70.560
flat angles P-C4'-P energy: -55.740
tors. eta vs tors. theta energy: -88.401
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -1013.085819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.085819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.727541 (E_RNA)
where:
Base-Base interactions energy: -703.216
where: short stacking energy: -277.723
Base-Backbone interact. energy: -1.711
local terms energy: -313.800621
where:
bonds (distance) C4'-P energy: -57.826
bonds (distance) P-C4' energy: -58.909
flat angles C4'-P-C4' energy: -68.463
flat angles P-C4'-P energy: -47.190
tors. eta vs tors. theta energy: -81.413
Dist. restrs. and SS energy: 5.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -917.151888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.151888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.505936 (E_RNA)
where:
Base-Base interactions energy: -668.230
where: short stacking energy: -272.671
Base-Backbone interact. energy: 1.728
local terms energy: -256.003848
where:
bonds (distance) C4'-P energy: -47.957
bonds (distance) P-C4' energy: -42.314
flat angles C4'-P-C4' energy: -60.946
flat angles P-C4'-P energy: -34.788
tors. eta vs tors. theta energy: -70.000
Dist. restrs. and SS energy: 5.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -941.877775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.877775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.224954 (E_RNA)
where:
Base-Base interactions energy: -683.313
where: short stacking energy: -256.360
Base-Backbone interact. energy: 0.441
local terms energy: -264.352841
where:
bonds (distance) C4'-P energy: -44.338
bonds (distance) P-C4' energy: -49.379
flat angles C4'-P-C4' energy: -64.501
flat angles P-C4'-P energy: -36.385
tors. eta vs tors. theta energy: -69.750
Dist. restrs. and SS energy: 5.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -818.904729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.904729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.721038 (E_RNA)
where:
Base-Base interactions energy: -582.009
where: short stacking energy: -228.471
Base-Backbone interact. energy: -1.523
local terms energy: -246.188770
where:
bonds (distance) C4'-P energy: -39.621
bonds (distance) P-C4' energy: -58.074
flat angles C4'-P-C4' energy: -63.572
flat angles P-C4'-P energy: -29.134
tors. eta vs tors. theta energy: -55.788
Dist. restrs. and SS energy: 10.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1217.298754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.298754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.840499 (E_RNA)
where:
Base-Base interactions energy: -881.435
where: short stacking energy: -349.765
Base-Backbone interact. energy: 1.104
local terms energy: -340.509048
where:
bonds (distance) C4'-P energy: -60.318
bonds (distance) P-C4' energy: -58.150
flat angles C4'-P-C4' energy: -77.122
flat angles P-C4'-P energy: -51.486
tors. eta vs tors. theta energy: -93.434
Dist. restrs. and SS energy: 3.542 (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: 153
Temperature: 0.964286
Total energy: -1194.114246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.114246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.608641 (E_RNA)
where:
Base-Base interactions energy: -850.073
where: short stacking energy: -345.020
Base-Backbone interact. energy: -1.849
local terms energy: -342.686976
where:
bonds (distance) C4'-P energy: -54.510
bonds (distance) P-C4' energy: -58.003
flat angles C4'-P-C4' energy: -85.192
flat angles P-C4'-P energy: -52.613
tors. eta vs tors. theta energy: -92.370
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: 3, replica: 3
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -1142.155710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.155710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.941298 (E_RNA)
where:
Base-Base interactions energy: -802.737
where: short stacking energy: -322.890
Base-Backbone interact. energy: -1.006
local terms energy: -339.197953
where:
bonds (distance) C4'-P energy: -56.113
bonds (distance) P-C4' energy: -64.712
flat angles C4'-P-C4' energy: -73.665
flat angles P-C4'-P energy: -56.667
tors. eta vs tors. theta energy: -88.040
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: 4, replica: 1
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -1113.197487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.197487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.382332 (E_RNA)
where:
Base-Base interactions energy: -770.315
where: short stacking energy: -300.347
Base-Backbone interact. energy: -1.729
local terms energy: -342.338851
where:
bonds (distance) C4'-P energy: -70.803
bonds (distance) P-C4' energy: -65.315
flat angles C4'-P-C4' energy: -65.480
flat angles P-C4'-P energy: -50.371
tors. eta vs tors. theta energy: -90.370
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: 5, replica: 5
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -1035.314075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.314075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.743854 (E_RNA)
where:
Base-Base interactions energy: -712.266
where: short stacking energy: -301.130
Base-Backbone interact. energy: -2.615
local terms energy: -326.862291
where:
bonds (distance) C4'-P energy: -59.552
bonds (distance) P-C4' energy: -60.007
flat angles C4'-P-C4' energy: -69.709
flat angles P-C4'-P energy: -46.943
tors. eta vs tors. theta energy: -90.651
Dist. restrs. and SS energy: 6.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -996.815903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.815903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.708898 (E_RNA)
where:
Base-Base interactions energy: -728.453
where: short stacking energy: -290.141
Base-Backbone interact. energy: -1.427
local terms energy: -275.829135
where:
bonds (distance) C4'-P energy: -38.097
bonds (distance) P-C4' energy: -54.878
flat angles C4'-P-C4' energy: -70.236
flat angles P-C4'-P energy: -33.622
tors. eta vs tors. theta energy: -78.996
Dist. restrs. and SS energy: 8.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -980.165433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.165433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.072789 (E_RNA)
where:
Base-Base interactions energy: -695.650
where: short stacking energy: -271.107
Base-Backbone interact. energy: -0.238
local terms energy: -288.184987
where:
bonds (distance) C4'-P energy: -54.177
bonds (distance) P-C4' energy: -66.575
flat angles C4'-P-C4' energy: -55.822
flat angles P-C4'-P energy: -41.753
tors. eta vs tors. theta energy: -69.858
Dist. restrs. and SS energy: 3.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -780.420745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.420745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.786828 (E_RNA)
where:
Base-Base interactions energy: -566.933
where: short stacking energy: -225.095
Base-Backbone interact. energy: 1.721
local terms energy: -231.574533
where:
bonds (distance) C4'-P energy: -42.092
bonds (distance) P-C4' energy: -53.162
flat angles C4'-P-C4' energy: -50.501
flat angles P-C4'-P energy: -29.912
tors. eta vs tors. theta energy: -55.907
Dist. restrs. and SS energy: 16.366 (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: 7
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1210.309017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.309017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.951280 (E_RNA)
where:
Base-Base interactions energy: -851.692
where: short stacking energy: -362.811
Base-Backbone interact. energy: -0.166
local terms energy: -359.093501
where:
bonds (distance) C4'-P energy: -69.496
bonds (distance) P-C4' energy: -62.210
flat angles C4'-P-C4' energy: -84.656
flat angles P-C4'-P energy: -46.500
tors. eta vs tors. theta energy: -96.233
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: 8
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -1200.270155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.270155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.612620 (E_RNA)
where:
Base-Base interactions energy: -859.544
where: short stacking energy: -340.019
Base-Backbone interact. energy: -0.287
local terms energy: -343.781530
where:
bonds (distance) C4'-P energy: -54.631
bonds (distance) P-C4' energy: -68.690
flat angles C4'-P-C4' energy: -75.836
flat angles P-C4'-P energy: -51.638
tors. eta vs tors. theta energy: -92.986
Dist. restrs. and SS energy: 3.342 (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: 3
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -1149.924442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.924442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.770211 (E_RNA)
where:
Base-Base interactions energy: -800.473
where: short stacking energy: -325.801
Base-Backbone interact. energy: -2.377
local terms energy: -347.920088
where:
bonds (distance) C4'-P energy: -62.576
bonds (distance) P-C4' energy: -67.403
flat angles C4'-P-C4' energy: -72.185
flat angles P-C4'-P energy: -59.939
tors. eta vs tors. theta energy: -85.818
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: 4, replica: 1
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -1099.308716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.308716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.817611 (E_RNA)
where:
Base-Base interactions energy: -783.183
where: short stacking energy: -316.251
Base-Backbone interact. energy: 0.443
local terms energy: -317.077417
where:
bonds (distance) C4'-P energy: -55.836
bonds (distance) P-C4' energy: -58.300
flat angles C4'-P-C4' energy: -73.200
flat angles P-C4'-P energy: -46.600
tors. eta vs tors. theta energy: -83.141
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: 154
Temperature: 1.157143
Total energy: -1016.020659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.020659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.063934 (E_RNA)
where:
Base-Base interactions energy: -728.829
where: short stacking energy: -283.634
Base-Backbone interact. energy: -0.430
local terms energy: -293.805582
where:
bonds (distance) C4'-P energy: -50.266
bonds (distance) P-C4' energy: -57.666
flat angles C4'-P-C4' energy: -67.550
flat angles P-C4'-P energy: -43.529
tors. eta vs tors. theta energy: -74.794
Dist. restrs. and SS energy: 7.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -994.973385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.973385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.087186 (E_RNA)
where:
Base-Base interactions energy: -708.696
where: short stacking energy: -299.380
Base-Backbone interact. energy: -0.133
local terms energy: -289.258369
where:
bonds (distance) C4'-P energy: -51.798
bonds (distance) P-C4' energy: -56.004
flat angles C4'-P-C4' energy: -62.944
flat angles P-C4'-P energy: -43.684
tors. eta vs tors. theta energy: -74.829
Dist. restrs. and SS energy: 3.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -937.362196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.362196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.547026 (E_RNA)
where:
Base-Base interactions energy: -647.428
where: short stacking energy: -257.370
Base-Backbone interact. energy: -0.638
local terms energy: -292.480885
where:
bonds (distance) C4'-P energy: -65.573
bonds (distance) P-C4' energy: -65.321
flat angles C4'-P-C4' energy: -60.610
flat angles P-C4'-P energy: -31.534
tors. eta vs tors. theta energy: -69.442
Dist. restrs. and SS energy: 3.185 (S_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: 154
Temperature: 1.350000
Total energy: -794.833524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.833524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.512343 (E_RNA)
where:
Base-Base interactions energy: -559.651
where: short stacking energy: -221.585
Base-Backbone interact. energy: 0.117
local terms energy: -260.977855
where:
bonds (distance) C4'-P energy: -61.765
bonds (distance) P-C4' energy: -54.822
flat angles C4'-P-C4' energy: -59.918
flat angles P-C4'-P energy: -24.149
tors. eta vs tors. theta energy: -60.324
Dist. restrs. and SS energy: 25.679 (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: 7
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1211.129413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.129413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.067988 (E_RNA)
where:
Base-Base interactions energy: -856.964
where: short stacking energy: -350.262
Base-Backbone interact. energy: -1.710
local terms energy: -353.393978
where:
bonds (distance) C4'-P energy: -61.078
bonds (distance) P-C4' energy: -71.560
flat angles C4'-P-C4' energy: -75.662
flat angles P-C4'-P energy: -52.918
tors. eta vs tors. theta energy: -92.176
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -1203.394991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.394991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.085044 (E_RNA)
where:
Base-Base interactions energy: -851.233
where: short stacking energy: -338.555
Base-Backbone interact. energy: -1.696
local terms energy: -353.155329
where:
bonds (distance) C4'-P energy: -64.836
bonds (distance) P-C4' energy: -60.782
flat angles C4'-P-C4' energy: -74.985
flat angles P-C4'-P energy: -52.522
tors. eta vs tors. theta energy: -100.030
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -1133.273447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.273447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.971196 (E_RNA)
where:
Base-Base interactions energy: -784.161
where: short stacking energy: -323.518
Base-Backbone interact. energy: -1.320
local terms energy: -348.489881
where:
bonds (distance) C4'-P energy: -60.474
bonds (distance) P-C4' energy: -68.401
flat angles C4'-P-C4' energy: -73.145
flat angles P-C4'-P energy: -53.897
tors. eta vs tors. theta energy: -92.574
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: 4, replica: 6
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -1059.938677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.938677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.536246 (E_RNA)
where:
Base-Base interactions energy: -742.162
where: short stacking energy: -300.424
Base-Backbone interact. energy: -0.213
local terms energy: -321.161279
where:
bonds (distance) C4'-P energy: -52.728
bonds (distance) P-C4' energy: -69.903
flat angles C4'-P-C4' energy: -77.455
flat angles P-C4'-P energy: -41.521
tors. eta vs tors. theta energy: -79.555
Dist. restrs. and SS energy: 3.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -1052.121956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.121956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.052343 (E_RNA)
where:
Base-Base interactions energy: -756.674
where: short stacking energy: -309.885
Base-Backbone interact. energy: 2.104
local terms energy: -298.482189
where:
bonds (distance) C4'-P energy: -33.178
bonds (distance) P-C4' energy: -56.361
flat angles C4'-P-C4' energy: -74.437
flat angles P-C4'-P energy: -47.807
tors. eta vs tors. theta energy: -86.699
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: 6, replica: 5
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -989.477483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.477483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.531435 (E_RNA)
where:
Base-Base interactions energy: -694.921
where: short stacking energy: -287.152
Base-Backbone interact. energy: -0.766
local terms energy: -298.844343
where:
bonds (distance) C4'-P energy: -58.599
bonds (distance) P-C4' energy: -51.895
flat angles C4'-P-C4' energy: -65.635
flat angles P-C4'-P energy: -39.633
tors. eta vs tors. theta energy: -83.082
Dist. restrs. and SS energy: 5.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -948.205464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.205464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.655093 (E_RNA)
where:
Base-Base interactions energy: -677.530
where: short stacking energy: -275.991
Base-Backbone interact. energy: 5.849
local terms energy: -278.973682
where:
bonds (distance) C4'-P energy: -53.718
bonds (distance) P-C4' energy: -49.557
flat angles C4'-P-C4' energy: -65.835
flat angles P-C4'-P energy: -36.583
tors. eta vs tors. theta energy: -73.282
Dist. restrs. and SS energy: 2.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -807.652469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.652469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.472025 (E_RNA)
where:
Base-Base interactions energy: -574.127
where: short stacking energy: -224.672
Base-Backbone interact. energy: -2.206
local terms energy: -246.139555
where:
bonds (distance) C4'-P energy: -60.363
bonds (distance) P-C4' energy: -43.923
flat angles C4'-P-C4' energy: -53.326
flat angles P-C4'-P energy: -32.132
tors. eta vs tors. theta energy: -56.396
Dist. restrs. and SS energy: 14.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1240.021241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.021241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.828382 (E_RNA)
where:
Base-Base interactions energy: -885.806
where: short stacking energy: -358.085
Base-Backbone interact. energy: -1.071
local terms energy: -356.951218
where:
bonds (distance) C4'-P energy: -68.385
bonds (distance) P-C4' energy: -61.600
flat angles C4'-P-C4' energy: -77.453
flat angles P-C4'-P energy: -49.704
tors. eta vs tors. theta energy: -99.809
Dist. restrs. and SS energy: 3.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -1199.600687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.600687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.076322 (E_RNA)
where:
Base-Base interactions energy: -828.040
where: short stacking energy: -327.313
Base-Backbone interact. energy: -0.420
local terms energy: -371.616113
where:
bonds (distance) C4'-P energy: -71.356
bonds (distance) P-C4' energy: -66.567
flat angles C4'-P-C4' energy: -83.077
flat angles P-C4'-P energy: -60.404
tors. eta vs tors. theta energy: -90.212
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: 6
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -1109.488231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.488231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.117392 (E_RNA)
where:
Base-Base interactions energy: -793.199
where: short stacking energy: -300.356
Base-Backbone interact. energy: 0.171
local terms energy: -320.089519
where:
bonds (distance) C4'-P energy: -61.839
bonds (distance) P-C4' energy: -69.821
flat angles C4'-P-C4' energy: -68.919
flat angles P-C4'-P energy: -42.777
tors. eta vs tors. theta energy: -76.734
Dist. restrs. and SS energy: 3.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -1088.894927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.894927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.129367 (E_RNA)
where:
Base-Base interactions energy: -776.938
where: short stacking energy: -321.468
Base-Backbone interact. energy: -0.627
local terms energy: -312.564853
where:
bonds (distance) C4'-P energy: -42.484
bonds (distance) P-C4' energy: -65.567
flat angles C4'-P-C4' energy: -67.218
flat angles P-C4'-P energy: -47.507
tors. eta vs tors. theta energy: -89.789
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -1075.017789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.017789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.645071 (E_RNA)
where:
Base-Base interactions energy: -751.881
where: short stacking energy: -321.734
Base-Backbone interact. energy: -0.815
local terms energy: -323.949415
where:
bonds (distance) C4'-P energy: -63.264
bonds (distance) P-C4' energy: -66.103
flat angles C4'-P-C4' energy: -60.674
flat angles P-C4'-P energy: -48.084
tors. eta vs tors. theta energy: -85.825
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -993.094921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.094921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.057520 (E_RNA)
where:
Base-Base interactions energy: -688.955
where: short stacking energy: -279.393
Base-Backbone interact. energy: -2.198
local terms energy: -305.905141
where:
bonds (distance) C4'-P energy: -52.892
bonds (distance) P-C4' energy: -61.788
flat angles C4'-P-C4' energy: -59.439
flat angles P-C4'-P energy: -49.695
tors. eta vs tors. theta energy: -82.092
Dist. restrs. and SS energy: 3.963 (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: 4
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -922.477382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.477382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.700429 (E_RNA)
where:
Base-Base interactions energy: -681.134
where: short stacking energy: -268.731
Base-Backbone interact. energy: 0.146
local terms energy: -244.711909
where:
bonds (distance) C4'-P energy: -43.993
bonds (distance) P-C4' energy: -47.899
flat angles C4'-P-C4' energy: -55.246
flat angles P-C4'-P energy: -28.411
tors. eta vs tors. theta energy: -69.163
Dist. restrs. and SS energy: 3.223 (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: 2
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -810.442460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.442460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.073002 (E_RNA)
where:
Base-Base interactions energy: -588.753
where: short stacking energy: -239.675
Base-Backbone interact. energy: 2.822
local terms energy: -240.141529
where:
bonds (distance) C4'-P energy: -44.152
bonds (distance) P-C4' energy: -54.718
flat angles C4'-P-C4' energy: -55.533
flat angles P-C4'-P energy: -27.000
tors. eta vs tors. theta energy: -58.739
Dist. restrs. and SS energy: 15.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1234.694093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.694093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.848572 (E_RNA)
where:
Base-Base interactions energy: -883.499
where: short stacking energy: -347.901
Base-Backbone interact. energy: -0.494
local terms energy: -353.856146
where:
bonds (distance) C4'-P energy: -54.548
bonds (distance) P-C4' energy: -70.265
flat angles C4'-P-C4' energy: -80.897
flat angles P-C4'-P energy: -51.483
tors. eta vs tors. theta energy: -96.663
Dist. restrs. and SS energy: 3.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -1203.968798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.968798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.292280 (E_RNA)
where:
Base-Base interactions energy: -844.107
where: short stacking energy: -346.716
Base-Backbone interact. energy: -0.549
local terms energy: -360.637265
where:
bonds (distance) C4'-P energy: -65.480
bonds (distance) P-C4' energy: -69.232
flat angles C4'-P-C4' energy: -75.916
flat angles P-C4'-P energy: -50.306
tors. eta vs tors. theta energy: -99.703
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -1073.134930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.134930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.509485 (E_RNA)
where:
Base-Base interactions energy: -763.248
where: short stacking energy: -291.226
Base-Backbone interact. energy: 0.864
local terms energy: -316.125915
where:
bonds (distance) C4'-P energy: -65.121
bonds (distance) P-C4' energy: -64.550
flat angles C4'-P-C4' energy: -70.950
flat angles P-C4'-P energy: -46.537
tors. eta vs tors. theta energy: -68.969
Dist. restrs. and SS energy: 5.375 (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: 1
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -1073.439520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.439520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.175978 (E_RNA)
where:
Base-Base interactions energy: -756.373
where: short stacking energy: -306.080
Base-Backbone interact. energy: 1.563
local terms energy: -319.365744
where:
bonds (distance) C4'-P energy: -55.923
bonds (distance) P-C4' energy: -56.957
flat angles C4'-P-C4' energy: -66.838
flat angles P-C4'-P energy: -62.310
tors. eta vs tors. theta energy: -77.337
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: 5, replica: 3
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -1068.898102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.898102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.922559 (E_RNA)
where:
Base-Base interactions energy: -748.619
where: short stacking energy: -307.051
Base-Backbone interact. energy: -1.829
local terms energy: -319.474338
where:
bonds (distance) C4'-P energy: -57.202
bonds (distance) P-C4' energy: -68.992
flat angles C4'-P-C4' energy: -71.487
flat angles P-C4'-P energy: -40.383
tors. eta vs tors. theta energy: -81.410
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: 6, replica: 5
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -1028.544395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.544395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.096302 (E_RNA)
where:
Base-Base interactions energy: -733.170
where: short stacking energy: -298.893
Base-Backbone interact. energy: -0.272
local terms energy: -296.654532
where:
bonds (distance) C4'-P energy: -48.016
bonds (distance) P-C4' energy: -57.751
flat angles C4'-P-C4' energy: -74.998
flat angles P-C4'-P energy: -34.999
tors. eta vs tors. theta energy: -80.891
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -926.389681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.389681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.468067 (E_RNA)
where:
Base-Base interactions energy: -668.736
where: short stacking energy: -259.896
Base-Backbone interact. energy: 0.438
local terms energy: -263.170426
where:
bonds (distance) C4'-P energy: -57.263
bonds (distance) P-C4' energy: -60.173
flat angles C4'-P-C4' energy: -47.559
flat angles P-C4'-P energy: -27.855
tors. eta vs tors. theta energy: -70.321
Dist. restrs. and SS energy: 5.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -792.250307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.250307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.239551 (E_RNA)
where:
Base-Base interactions energy: -553.809
where: short stacking energy: -215.352
Base-Backbone interact. energy: 4.059
local terms energy: -258.489926
where:
bonds (distance) C4'-P energy: -49.777
bonds (distance) P-C4' energy: -55.055
flat angles C4'-P-C4' energy: -61.858
flat angles P-C4'-P energy: -38.697
tors. eta vs tors. theta energy: -53.102
Dist. restrs. and SS energy: 15.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -1237.286844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.286844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.134499 (E_RNA)
where:
Base-Base interactions energy: -887.415
where: short stacking energy: -351.934
Base-Backbone interact. energy: 0.383
local terms energy: -353.102583
where:
bonds (distance) C4'-P energy: -63.901
bonds (distance) P-C4' energy: -63.174
flat angles C4'-P-C4' energy: -80.700
flat angles P-C4'-P energy: -48.788
tors. eta vs tors. theta energy: -96.540
Dist. restrs. and SS energy: 2.848 (S_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: 158
Temperature: 0.964286
Total energy: -1215.236522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.236522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.159750 (E_RNA)
where:
Base-Base interactions energy: -869.932
where: short stacking energy: -347.054
Base-Backbone interact. energy: -1.432
local terms energy: -344.794884
where:
bonds (distance) C4'-P energy: -60.587
bonds (distance) P-C4' energy: -66.671
flat angles C4'-P-C4' energy: -72.946
flat angles P-C4'-P energy: -51.829
tors. eta vs tors. theta energy: -92.761
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -1120.696062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.696062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.560551 (E_RNA)
where:
Base-Base interactions energy: -787.035
where: short stacking energy: -330.565
Base-Backbone interact. energy: -0.276
local terms energy: -334.461992
where:
bonds (distance) C4'-P energy: -57.386
bonds (distance) P-C4' energy: -67.975
flat angles C4'-P-C4' energy: -64.855
flat angles P-C4'-P energy: -49.757
tors. eta vs tors. theta energy: -94.489
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -1067.465041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.465041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.507210 (E_RNA)
where:
Base-Base interactions energy: -768.570
where: short stacking energy: -309.620
Base-Backbone interact. energy: -1.059
local terms energy: -300.878081
where:
bonds (distance) C4'-P energy: -55.529
bonds (distance) P-C4' energy: -51.269
flat angles C4'-P-C4' energy: -64.425
flat angles P-C4'-P energy: -51.672
tors. eta vs tors. theta energy: -77.984
Dist. restrs. and SS energy: 3.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -1037.010523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.010523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.030243 (E_RNA)
where:
Base-Base interactions energy: -726.648
where: short stacking energy: -298.012
Base-Backbone interact. energy: -2.093
local terms energy: -309.749664
where:
bonds (distance) C4'-P energy: -51.528
bonds (distance) P-C4' energy: -68.119
flat angles C4'-P-C4' energy: -65.923
flat angles P-C4'-P energy: -43.013
tors. eta vs tors. theta energy: -81.168
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -988.312463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.312463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.911918 (E_RNA)
where:
Base-Base interactions energy: -709.678
where: short stacking energy: -279.523
Base-Backbone interact. energy: -0.206
local terms energy: -280.027609
where:
bonds (distance) C4'-P energy: -44.513
bonds (distance) P-C4' energy: -61.292
flat angles C4'-P-C4' energy: -63.409
flat angles P-C4'-P energy: -34.802
tors. eta vs tors. theta energy: -76.012
Dist. restrs. and SS energy: 1.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -956.531468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.531468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.579515 (E_RNA)
where:
Base-Base interactions energy: -683.524
where: short stacking energy: -273.343
Base-Backbone interact. energy: -0.657
local terms energy: -275.398833
where:
bonds (distance) C4'-P energy: -51.230
bonds (distance) P-C4' energy: -46.547
flat angles C4'-P-C4' energy: -57.930
flat angles P-C4'-P energy: -46.065
tors. eta vs tors. theta energy: -73.627
Dist. restrs. and SS energy: 3.048 (S_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: 158
Temperature: 1.350000
Total energy: -842.039745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.039745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.153456 (E_RNA)
where:
Base-Base interactions energy: -593.954
where: short stacking energy: -232.960
Base-Backbone interact. energy: 1.282
local terms energy: -264.481154
where:
bonds (distance) C4'-P energy: -55.985
bonds (distance) P-C4' energy: -53.734
flat angles C4'-P-C4' energy: -56.598
flat angles P-C4'-P energy: -39.323
tors. eta vs tors. theta energy: -58.842
Dist. restrs. and SS energy: 15.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1206.081817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.081817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.114905 (E_RNA)
where:
Base-Base interactions energy: -878.193
where: short stacking energy: -337.813
Base-Backbone interact. energy: 2.157
local terms energy: -333.079467
where:
bonds (distance) C4'-P energy: -57.977
bonds (distance) P-C4' energy: -65.175
flat angles C4'-P-C4' energy: -69.830
flat angles P-C4'-P energy: -48.252
tors. eta vs tors. theta energy: -91.845
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -1200.572297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.572297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.674512 (E_RNA)
where:
Base-Base interactions energy: -846.738
where: short stacking energy: -344.613
Base-Backbone interact. energy: -1.689
local terms energy: -353.247814
where:
bonds (distance) C4'-P energy: -55.088
bonds (distance) P-C4' energy: -66.991
flat angles C4'-P-C4' energy: -75.699
flat angles P-C4'-P energy: -53.866
tors. eta vs tors. theta energy: -101.604
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -1126.852974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.852974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.862734 (E_RNA)
where:
Base-Base interactions energy: -795.226
where: short stacking energy: -328.730
Base-Backbone interact. energy: 1.028
local terms energy: -333.664923
where:
bonds (distance) C4'-P energy: -64.967
bonds (distance) P-C4' energy: -65.280
flat angles C4'-P-C4' energy: -67.379
flat angles P-C4'-P energy: -43.975
tors. eta vs tors. theta energy: -92.064
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -1081.757737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.757737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.266285 (E_RNA)
where:
Base-Base interactions energy: -750.633
where: short stacking energy: -307.880
Base-Backbone interact. energy: -0.784
local terms energy: -333.849466
where:
bonds (distance) C4'-P energy: -71.510
bonds (distance) P-C4' energy: -61.796
flat angles C4'-P-C4' energy: -69.470
flat angles P-C4'-P energy: -47.162
tors. eta vs tors. theta energy: -83.911
Dist. restrs. and SS energy: 3.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -1073.843300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.843300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.718926 (E_RNA)
where:
Base-Base interactions energy: -763.591
where: short stacking energy: -321.593
Base-Backbone interact. energy: 1.336
local terms energy: -313.304033
where:
bonds (distance) C4'-P energy: -53.207
bonds (distance) P-C4' energy: -60.466
flat angles C4'-P-C4' energy: -67.401
flat angles P-C4'-P energy: -45.373
tors. eta vs tors. theta energy: -86.857
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -976.388200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.388200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.702353 (E_RNA)
where:
Base-Base interactions energy: -707.195
where: short stacking energy: -281.825
Base-Backbone interact. energy: 2.156
local terms energy: -272.663567
where:
bonds (distance) C4'-P energy: -52.898
bonds (distance) P-C4' energy: -56.286
flat angles C4'-P-C4' energy: -55.794
flat angles P-C4'-P energy: -33.143
tors. eta vs tors. theta energy: -74.542
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -948.081891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.081891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.035292 (E_RNA)
where:
Base-Base interactions energy: -676.256
where: short stacking energy: -282.508
Base-Backbone interact. energy: 0.761
local terms energy: -285.540758
where:
bonds (distance) C4'-P energy: -41.674
bonds (distance) P-C4' energy: -63.300
flat angles C4'-P-C4' energy: -60.154
flat angles P-C4'-P energy: -40.765
tors. eta vs tors. theta energy: -79.648
Dist. restrs. and SS energy: 12.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -830.892338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.892338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.341859 (E_RNA)
where:
Base-Base interactions energy: -574.322
where: short stacking energy: -225.741
Base-Backbone interact. energy: 3.731
local terms energy: -274.750681
where:
bonds (distance) C4'-P energy: -58.121
bonds (distance) P-C4' energy: -50.927
flat angles C4'-P-C4' energy: -67.007
flat angles P-C4'-P energy: -39.031
tors. eta vs tors. theta energy: -59.665
Dist. restrs. and SS energy: 14.450 (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: 7
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1244.753861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.753861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.329804 (E_RNA)
where:
Base-Base interactions energy: -870.359
where: short stacking energy: -364.856
Base-Backbone interact. energy: -1.187
local terms energy: -373.783514
where:
bonds (distance) C4'-P energy: -69.285
bonds (distance) P-C4' energy: -69.026
flat angles C4'-P-C4' energy: -82.240
flat angles P-C4'-P energy: -53.994
tors. eta vs tors. theta energy: -99.238
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: 2, replica: 8
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -1226.393493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.393493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.309065 (E_RNA)
where:
Base-Base interactions energy: -863.569
where: short stacking energy: -331.455
Base-Backbone interact. energy: -0.850
local terms energy: -365.889362
where:
bonds (distance) C4'-P energy: -65.931
bonds (distance) P-C4' energy: -73.218
flat angles C4'-P-C4' energy: -78.477
flat angles P-C4'-P energy: -55.795
tors. eta vs tors. theta energy: -92.469
Dist. restrs. and SS energy: 3.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -1109.722756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.722756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.615854 (E_RNA)
where:
Base-Base interactions energy: -778.521
where: short stacking energy: -327.087
Base-Backbone interact. energy: -0.654
local terms energy: -332.440542
where:
bonds (distance) C4'-P energy: -58.578
bonds (distance) P-C4' energy: -62.515
flat angles C4'-P-C4' energy: -72.409
flat angles P-C4'-P energy: -50.167
tors. eta vs tors. theta energy: -88.771
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -1084.007927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.007927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.973343 (E_RNA)
where:
Base-Base interactions energy: -769.189
where: short stacking energy: -310.514
Base-Backbone interact. energy: -1.798
local terms energy: -316.986737
where:
bonds (distance) C4'-P energy: -59.165
bonds (distance) P-C4' energy: -68.977
flat angles C4'-P-C4' energy: -61.972
flat angles P-C4'-P energy: -43.059
tors. eta vs tors. theta energy: -83.814
Dist. restrs. and SS energy: 3.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -1040.754936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.754936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.006587 (E_RNA)
where:
Base-Base interactions energy: -751.751
where: short stacking energy: -315.117
Base-Backbone interact. energy: -1.365
local terms energy: -288.947414
where:
bonds (distance) C4'-P energy: -40.676
bonds (distance) P-C4' energy: -54.777
flat angles C4'-P-C4' energy: -57.455
flat angles P-C4'-P energy: -50.034
tors. eta vs tors. theta energy: -86.006
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -977.057116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.057116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.261835 (E_RNA)
where:
Base-Base interactions energy: -694.152
where: short stacking energy: -272.136
Base-Backbone interact. energy: 0.506
local terms energy: -284.615617
where:
bonds (distance) C4'-P energy: -50.797
bonds (distance) P-C4' energy: -60.175
flat angles C4'-P-C4' energy: -56.139
flat angles P-C4'-P energy: -47.406
tors. eta vs tors. theta energy: -70.098
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -937.068533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.068533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.034393 (E_RNA)
where:
Base-Base interactions energy: -675.249
where: short stacking energy: -272.330
Base-Backbone interact. energy: -0.482
local terms energy: -267.302851
where:
bonds (distance) C4'-P energy: -48.502
bonds (distance) P-C4' energy: -64.276
flat angles C4'-P-C4' energy: -57.854
flat angles P-C4'-P energy: -26.810
tors. eta vs tors. theta energy: -69.861
Dist. restrs. and SS energy: 5.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -809.787609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.787609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.410244 (E_RNA)
where:
Base-Base interactions energy: -564.862
where: short stacking energy: -236.728
Base-Backbone interact. energy: -0.987
local terms energy: -263.561158
where:
bonds (distance) C4'-P energy: -69.461
bonds (distance) P-C4' energy: -62.403
flat angles C4'-P-C4' energy: -48.434
flat angles P-C4'-P energy: -33.640
tors. eta vs tors. theta energy: -49.624
Dist. restrs. and SS energy: 19.623 (S_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: 161
Temperature: 0.900000
Total energy: -1232.082362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.082362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.906662 (E_RNA)
where:
Base-Base interactions energy: -866.098
where: short stacking energy: -366.522
Base-Backbone interact. energy: -1.265
local terms energy: -365.543273
where:
bonds (distance) C4'-P energy: -64.738
bonds (distance) P-C4' energy: -61.550
flat angles C4'-P-C4' energy: -82.767
flat angles P-C4'-P energy: -56.422
tors. eta vs tors. theta energy: -100.066
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: 2, replica: 8
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -1198.122849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.122849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.291229 (E_RNA)
where:
Base-Base interactions energy: -838.266
where: short stacking energy: -317.601
Base-Backbone interact. energy: -0.569
local terms energy: -362.456328
where:
bonds (distance) C4'-P energy: -73.745
bonds (distance) P-C4' energy: -66.738
flat angles C4'-P-C4' energy: -75.458
flat angles P-C4'-P energy: -51.891
tors. eta vs tors. theta energy: -94.625
Dist. restrs. and SS energy: 3.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -1151.784658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.784658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.752619 (E_RNA)
where:
Base-Base interactions energy: -810.962
where: short stacking energy: -340.599
Base-Backbone interact. energy: 2.409
local terms energy: -345.199958
where:
bonds (distance) C4'-P energy: -58.392
bonds (distance) P-C4' energy: -68.466
flat angles C4'-P-C4' energy: -74.621
flat angles P-C4'-P energy: -49.749
tors. eta vs tors. theta energy: -93.972
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -1068.932381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.932381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.292559 (E_RNA)
where:
Base-Base interactions energy: -752.409
where: short stacking energy: -298.055
Base-Backbone interact. energy: -0.908
local terms energy: -315.975897
where:
bonds (distance) C4'-P energy: -49.922
bonds (distance) P-C4' energy: -64.667
flat angles C4'-P-C4' energy: -72.798
flat angles P-C4'-P energy: -49.898
tors. eta vs tors. theta energy: -78.690
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: 161
Temperature: 1.157143
Total energy: -1066.034676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.034676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.971716 (E_RNA)
where:
Base-Base interactions energy: -760.327
where: short stacking energy: -319.019
Base-Backbone interact. energy: 1.692
local terms energy: -314.336134
where:
bonds (distance) C4'-P energy: -63.951
bonds (distance) P-C4' energy: -60.467
flat angles C4'-P-C4' energy: -63.626
flat angles P-C4'-P energy: -41.498
tors. eta vs tors. theta energy: -84.794
Dist. restrs. and SS energy: 6.937 (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: 3
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -1007.078902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.078902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.329636 (E_RNA)
where:
Base-Base interactions energy: -737.810
where: short stacking energy: -290.167
Base-Backbone interact. energy: 1.139
local terms energy: -271.658158
where:
bonds (distance) C4'-P energy: -41.030
bonds (distance) P-C4' energy: -48.388
flat angles C4'-P-C4' energy: -53.394
flat angles P-C4'-P energy: -47.576
tors. eta vs tors. theta energy: -81.271
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: 7, replica: 4
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -956.884582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.884582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.244536 (E_RNA)
where:
Base-Base interactions energy: -700.111
where: short stacking energy: -267.287
Base-Backbone interact. energy: 0.370
local terms energy: -263.503472
where:
bonds (distance) C4'-P energy: -39.963
bonds (distance) P-C4' energy: -57.331
flat angles C4'-P-C4' energy: -61.217
flat angles P-C4'-P energy: -48.055
tors. eta vs tors. theta energy: -56.938
Dist. restrs. and SS energy: 6.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -819.339707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.339707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.727006 (E_RNA)
where:
Base-Base interactions energy: -595.851
where: short stacking energy: -245.916
Base-Backbone interact. energy: 6.892
local terms energy: -244.767925
where:
bonds (distance) C4'-P energy: -42.609
bonds (distance) P-C4' energy: -49.625
flat angles C4'-P-C4' energy: -45.248
flat angles P-C4'-P energy: -41.305
tors. eta vs tors. theta energy: -65.980
Dist. restrs. and SS energy: 14.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1206.087401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.087401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.959322 (E_RNA)
where:
Base-Base interactions energy: -859.659
where: short stacking energy: -361.621
Base-Backbone interact. energy: -0.497
local terms energy: -346.803833
where:
bonds (distance) C4'-P energy: -51.830
bonds (distance) P-C4' energy: -71.767
flat angles C4'-P-C4' energy: -74.292
flat angles P-C4'-P energy: -53.951
tors. eta vs tors. theta energy: -94.964
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: 2, replica: 8
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -1209.900040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.900040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.614733 (E_RNA)
where:
Base-Base interactions energy: -867.873
where: short stacking energy: -337.125
Base-Backbone interact. energy: 0.042
local terms energy: -345.784221
where:
bonds (distance) C4'-P energy: -57.378
bonds (distance) P-C4' energy: -63.757
flat angles C4'-P-C4' energy: -77.365
flat angles P-C4'-P energy: -46.403
tors. eta vs tors. theta energy: -100.881
Dist. restrs. and SS energy: 3.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -1122.894630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.894630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.357280 (E_RNA)
where:
Base-Base interactions energy: -786.379
where: short stacking energy: -325.972
Base-Backbone interact. energy: -0.869
local terms energy: -338.108516
where:
bonds (distance) C4'-P energy: -60.810
bonds (distance) P-C4' energy: -58.843
flat angles C4'-P-C4' energy: -70.406
flat angles P-C4'-P energy: -56.054
tors. eta vs tors. theta energy: -91.994
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -1139.659087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.659087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.275217 (E_RNA)
where:
Base-Base interactions energy: -786.273
where: short stacking energy: -327.457
Base-Backbone interact. energy: -0.487
local terms energy: -353.515954
where:
bonds (distance) C4'-P energy: -63.592
bonds (distance) P-C4' energy: -72.940
flat angles C4'-P-C4' energy: -73.088
flat angles P-C4'-P energy: -49.513
tors. eta vs tors. theta energy: -94.383
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: 5, replica: 3
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -1015.317394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.317394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.946202 (E_RNA)
where:
Base-Base interactions energy: -732.342
where: short stacking energy: -308.227
Base-Backbone interact. energy: -1.707
local terms energy: -281.897216
where:
bonds (distance) C4'-P energy: -44.074
bonds (distance) P-C4' energy: -55.410
flat angles C4'-P-C4' energy: -66.331
flat angles P-C4'-P energy: -39.534
tors. eta vs tors. theta energy: -76.547
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: 6, replica: 6
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -1017.017912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.017912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.005620 (E_RNA)
where:
Base-Base interactions energy: -718.730
where: short stacking energy: -282.452
Base-Backbone interact. energy: -1.033
local terms energy: -302.242945
where:
bonds (distance) C4'-P energy: -63.031
bonds (distance) P-C4' energy: -62.220
flat angles C4'-P-C4' energy: -64.216
flat angles P-C4'-P energy: -44.237
tors. eta vs tors. theta energy: -68.539
Dist. restrs. and SS energy: 4.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -947.872252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.872252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.536475 (E_RNA)
where:
Base-Base interactions energy: -666.564
where: short stacking energy: -248.010
Base-Backbone interact. energy: 0.064
local terms energy: -293.036375
where:
bonds (distance) C4'-P energy: -57.269
bonds (distance) P-C4' energy: -59.103
flat angles C4'-P-C4' energy: -66.796
flat angles P-C4'-P energy: -37.681
tors. eta vs tors. theta energy: -72.187
Dist. restrs. and SS energy: 11.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -823.606588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.606588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.808792 (E_RNA)
where:
Base-Base interactions energy: -583.091
where: short stacking energy: -235.762
Base-Backbone interact. energy: 5.261
local terms energy: -258.978712
where:
bonds (distance) C4'-P energy: -51.797
bonds (distance) P-C4' energy: -52.012
flat angles C4'-P-C4' energy: -56.590
flat angles P-C4'-P energy: -36.218
tors. eta vs tors. theta energy: -62.362
Dist. restrs. and SS energy: 13.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1211.346608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.346608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.919930 (E_RNA)
where:
Base-Base interactions energy: -872.937
where: short stacking energy: -361.129
Base-Backbone interact. energy: -0.697
local terms energy: -338.286234
where:
bonds (distance) C4'-P energy: -53.680
bonds (distance) P-C4' energy: -62.014
flat angles C4'-P-C4' energy: -75.737
flat angles P-C4'-P energy: -48.269
tors. eta vs tors. theta energy: -98.585
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: 2, replica: 8
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -1214.564690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.564690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.402958 (E_RNA)
where:
Base-Base interactions energy: -872.419
where: short stacking energy: -346.054
Base-Backbone interact. energy: 1.612
local terms energy: -347.595901
where:
bonds (distance) C4'-P energy: -63.532
bonds (distance) P-C4' energy: -66.421
flat angles C4'-P-C4' energy: -79.076
flat angles P-C4'-P energy: -43.845
tors. eta vs tors. theta energy: -94.723
Dist. restrs. and SS energy: 3.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -1105.497815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.497815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.316693 (E_RNA)
where:
Base-Base interactions energy: -778.290
where: short stacking energy: -310.947
Base-Backbone interact. energy: -1.236
local terms energy: -326.790566
where:
bonds (distance) C4'-P energy: -64.666
bonds (distance) P-C4' energy: -49.214
flat angles C4'-P-C4' energy: -77.988
flat angles P-C4'-P energy: -50.216
tors. eta vs tors. theta energy: -84.707
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -1121.463095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.463095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.045429 (E_RNA)
where:
Base-Base interactions energy: -781.132
where: short stacking energy: -329.191
Base-Backbone interact. energy: -0.794
local terms energy: -340.118589
where:
bonds (distance) C4'-P energy: -67.546
bonds (distance) P-C4' energy: -61.766
flat angles C4'-P-C4' energy: -64.170
flat angles P-C4'-P energy: -51.188
tors. eta vs tors. theta energy: -95.448
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: 5, replica: 3
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -1047.867304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.867304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.508701 (E_RNA)
where:
Base-Base interactions energy: -740.265
where: short stacking energy: -302.148
Base-Backbone interact. energy: -0.707
local terms energy: -307.536417
where:
bonds (distance) C4'-P energy: -49.427
bonds (distance) P-C4' energy: -57.709
flat angles C4'-P-C4' energy: -70.799
flat angles P-C4'-P energy: -44.981
tors. eta vs tors. theta energy: -84.621
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: 6, replica: 6
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -989.467728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.467728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.531154 (E_RNA)
where:
Base-Base interactions energy: -712.755
where: short stacking energy: -281.423
Base-Backbone interact. energy: -0.767
local terms energy: -283.009256
where:
bonds (distance) C4'-P energy: -48.215
bonds (distance) P-C4' energy: -55.663
flat angles C4'-P-C4' energy: -68.292
flat angles P-C4'-P energy: -33.739
tors. eta vs tors. theta energy: -77.100
Dist. restrs. and SS energy: 7.063 (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: 4
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -901.821276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.821276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.539291 (E_RNA)
where:
Base-Base interactions energy: -637.357
where: short stacking energy: -256.598
Base-Backbone interact. energy: 1.178
local terms energy: -269.360297
where:
bonds (distance) C4'-P energy: -55.512
bonds (distance) P-C4' energy: -45.141
flat angles C4'-P-C4' energy: -67.520
flat angles P-C4'-P energy: -36.626
tors. eta vs tors. theta energy: -64.561
Dist. restrs. and SS energy: 3.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -842.323594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.323594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.203768 (E_RNA)
where:
Base-Base interactions energy: -587.144
where: short stacking energy: -230.714
Base-Backbone interact. energy: -0.749
local terms energy: -265.310855
where:
bonds (distance) C4'-P energy: -56.201
bonds (distance) P-C4' energy: -56.021
flat angles C4'-P-C4' energy: -54.985
flat angles P-C4'-P energy: -29.615
tors. eta vs tors. theta energy: -68.489
Dist. restrs. and SS energy: 10.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1249.502667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.502667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.795487 (E_RNA)
where:
Base-Base interactions energy: -888.195
where: short stacking energy: -345.313
Base-Backbone interact. energy: -0.702
local terms energy: -363.898060
where:
bonds (distance) C4'-P energy: -56.090
bonds (distance) P-C4' energy: -74.879
flat angles C4'-P-C4' energy: -77.339
flat angles P-C4'-P energy: -57.022
tors. eta vs tors. theta energy: -98.568
Dist. restrs. and SS energy: 3.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -1203.386535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.386535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.707742 (E_RNA)
where:
Base-Base interactions energy: -849.984
where: short stacking energy: -357.012
Base-Backbone interact. energy: -1.893
local terms energy: -351.830294
where:
bonds (distance) C4'-P energy: -61.518
bonds (distance) P-C4' energy: -61.981
flat angles C4'-P-C4' energy: -75.152
flat angles P-C4'-P energy: -55.762
tors. eta vs tors. theta energy: -97.418
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: 164
Temperature: 1.028571
Total energy: -1127.006466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.006466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.716469 (E_RNA)
where:
Base-Base interactions energy: -785.571
where: short stacking energy: -308.825
Base-Backbone interact. energy: -1.469
local terms energy: -340.677116
where:
bonds (distance) C4'-P energy: -65.636
bonds (distance) P-C4' energy: -71.155
flat angles C4'-P-C4' energy: -62.965
flat angles P-C4'-P energy: -49.477
tors. eta vs tors. theta energy: -91.444
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: 4, replica: 5
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -1106.393673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.393673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.919773 (E_RNA)
where:
Base-Base interactions energy: -784.806
where: short stacking energy: -331.415
Base-Backbone interact. energy: -0.931
local terms energy: -321.182153
where:
bonds (distance) C4'-P energy: -51.123
bonds (distance) P-C4' energy: -63.777
flat angles C4'-P-C4' energy: -72.026
flat angles P-C4'-P energy: -40.998
tors. eta vs tors. theta energy: -93.258
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: 3
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -1053.024042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.024042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.816482 (E_RNA)
where:
Base-Base interactions energy: -748.302
where: short stacking energy: -308.482
Base-Backbone interact. energy: -0.478
local terms energy: -305.036327
where:
bonds (distance) C4'-P energy: -53.241
bonds (distance) P-C4' energy: -56.118
flat angles C4'-P-C4' energy: -66.422
flat angles P-C4'-P energy: -38.815
tors. eta vs tors. theta energy: -90.440
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: 6, replica: 6
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -988.662421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.662421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.595543 (E_RNA)
where:
Base-Base interactions energy: -706.197
where: short stacking energy: -282.099
Base-Backbone interact. energy: -1.053
local terms energy: -287.345708
where:
bonds (distance) C4'-P energy: -53.909
bonds (distance) P-C4' energy: -63.823
flat angles C4'-P-C4' energy: -61.506
flat angles P-C4'-P energy: -31.111
tors. eta vs tors. theta energy: -76.997
Dist. restrs. and SS energy: 5.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -917.801351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.801351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.199311 (E_RNA)
where:
Base-Base interactions energy: -642.512
where: short stacking energy: -249.490
Base-Backbone interact. energy: -1.250
local terms energy: -275.437135
where:
bonds (distance) C4'-P energy: -49.975
bonds (distance) P-C4' energy: -57.468
flat angles C4'-P-C4' energy: -66.497
flat angles P-C4'-P energy: -39.238
tors. eta vs tors. theta energy: -62.260
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -838.110349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.110349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.067793 (E_RNA)
where:
Base-Base interactions energy: -600.039
where: short stacking energy: -247.281
Base-Backbone interact. energy: 0.304
local terms energy: -252.332856
where:
bonds (distance) C4'-P energy: -53.630
bonds (distance) P-C4' energy: -48.856
flat angles C4'-P-C4' energy: -65.843
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -61.933
Dist. restrs. and SS energy: 13.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1237.651151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.651151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.877948 (E_RNA)
where:
Base-Base interactions energy: -893.543
where: short stacking energy: -353.991
Base-Backbone interact. energy: -0.556
local terms energy: -346.778129
where:
bonds (distance) C4'-P energy: -66.037
bonds (distance) P-C4' energy: -62.955
flat angles C4'-P-C4' energy: -76.096
flat angles P-C4'-P energy: -40.698
tors. eta vs tors. theta energy: -100.991
Dist. restrs. and SS energy: 3.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -1217.168124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.168124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.790952 (E_RNA)
where:
Base-Base interactions energy: -854.823
where: short stacking energy: -351.606
Base-Backbone interact. energy: 0.286
local terms energy: -363.253261
where:
bonds (distance) C4'-P energy: -64.734
bonds (distance) P-C4' energy: -69.347
flat angles C4'-P-C4' energy: -79.846
flat angles P-C4'-P energy: -50.242
tors. eta vs tors. theta energy: -99.085
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: 1
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -1102.923465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.923465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.565195 (E_RNA)
where:
Base-Base interactions energy: -770.717
where: short stacking energy: -322.528
Base-Backbone interact. energy: -0.133
local terms energy: -332.715620
where:
bonds (distance) C4'-P energy: -55.661
bonds (distance) P-C4' energy: -66.250
flat angles C4'-P-C4' energy: -60.359
flat angles P-C4'-P energy: -54.686
tors. eta vs tors. theta energy: -95.760
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: 4, replica: 5
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -1104.162359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.162359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.384798 (E_RNA)
where:
Base-Base interactions energy: -783.043
where: short stacking energy: -305.560
Base-Backbone interact. energy: -1.499
local terms energy: -320.843000
where:
bonds (distance) C4'-P energy: -58.471
bonds (distance) P-C4' energy: -61.771
flat angles C4'-P-C4' energy: -66.178
flat angles P-C4'-P energy: -46.120
tors. eta vs tors. theta energy: -88.303
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -1076.796844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.796844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.705920 (E_RNA)
where:
Base-Base interactions energy: -769.540
where: short stacking energy: -316.140
Base-Backbone interact. energy: -0.031
local terms energy: -308.134974
where:
bonds (distance) C4'-P energy: -46.663
bonds (distance) P-C4' energy: -64.493
flat angles C4'-P-C4' energy: -62.814
flat angles P-C4'-P energy: -52.394
tors. eta vs tors. theta energy: -81.771
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -1011.167351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.167351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.979030 (E_RNA)
where:
Base-Base interactions energy: -726.836
where: short stacking energy: -284.435
Base-Backbone interact. energy: 3.420
local terms energy: -293.563116
where:
bonds (distance) C4'-P energy: -53.736
bonds (distance) P-C4' energy: -62.872
flat angles C4'-P-C4' energy: -57.248
flat angles P-C4'-P energy: -34.662
tors. eta vs tors. theta energy: -85.046
Dist. restrs. and SS energy: 5.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -936.033806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.033806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.945978 (E_RNA)
where:
Base-Base interactions energy: -651.637
where: short stacking energy: -251.165
Base-Backbone interact. energy: 0.960
local terms energy: -288.268636
where:
bonds (distance) C4'-P energy: -57.041
bonds (distance) P-C4' energy: -49.523
flat angles C4'-P-C4' energy: -71.923
flat angles P-C4'-P energy: -43.693
tors. eta vs tors. theta energy: -66.089
Dist. restrs. and SS energy: 2.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -848.233080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.233080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.784377 (E_RNA)
where:
Base-Base interactions energy: -583.614
where: short stacking energy: -245.274
Base-Backbone interact. energy: -1.707
local terms energy: -268.464287
where:
bonds (distance) C4'-P energy: -53.605
bonds (distance) P-C4' energy: -58.874
flat angles C4'-P-C4' energy: -63.259
flat angles P-C4'-P energy: -28.111
tors. eta vs tors. theta energy: -64.615
Dist. restrs. and SS energy: 5.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1232.139427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.139427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.656289 (E_RNA)
where:
Base-Base interactions energy: -849.698
where: short stacking energy: -344.530
Base-Backbone interact. energy: -2.657
local terms energy: -380.301562
where:
bonds (distance) C4'-P energy: -69.398
bonds (distance) P-C4' energy: -77.537
flat angles C4'-P-C4' energy: -82.212
flat angles P-C4'-P energy: -51.096
tors. eta vs tors. theta energy: -100.059
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: 8
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -1212.704397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.704397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.999984 (E_RNA)
where:
Base-Base interactions energy: -866.087
where: short stacking energy: -350.224
Base-Backbone interact. energy: 0.174
local terms energy: -350.087750
where:
bonds (distance) C4'-P energy: -56.228
bonds (distance) P-C4' energy: -67.429
flat angles C4'-P-C4' energy: -71.893
flat angles P-C4'-P energy: -54.459
tors. eta vs tors. theta energy: -100.079
Dist. restrs. and SS energy: 3.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -1106.244347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.244347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.002188 (E_RNA)
where:
Base-Base interactions energy: -777.292
where: short stacking energy: -323.659
Base-Backbone interact. energy: -0.843
local terms energy: -328.867408
where:
bonds (distance) C4'-P energy: -61.468
bonds (distance) P-C4' energy: -57.332
flat angles C4'-P-C4' energy: -68.304
flat angles P-C4'-P energy: -50.092
tors. eta vs tors. theta energy: -91.672
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: 4, replica: 5
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -1097.549785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.549785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.038010 (E_RNA)
where:
Base-Base interactions energy: -766.993
where: short stacking energy: -313.102
Base-Backbone interact. energy: -0.654
local terms energy: -330.391162
where:
bonds (distance) C4'-P energy: -67.281
bonds (distance) P-C4' energy: -57.508
flat angles C4'-P-C4' energy: -72.381
flat angles P-C4'-P energy: -47.040
tors. eta vs tors. theta energy: -86.181
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: 5, replica: 6
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -1039.297098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.297098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.105881 (E_RNA)
where:
Base-Base interactions energy: -732.472
where: short stacking energy: -285.582
Base-Backbone interact. energy: -2.100
local terms energy: -310.533836
where:
bonds (distance) C4'-P energy: -60.043
bonds (distance) P-C4' energy: -68.335
flat angles C4'-P-C4' energy: -63.606
flat angles P-C4'-P energy: -36.787
tors. eta vs tors. theta energy: -81.763
Dist. restrs. and SS energy: 5.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -1018.292492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.292492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.575308 (E_RNA)
where:
Base-Base interactions energy: -705.572
where: short stacking energy: -274.902
Base-Backbone interact. energy: -1.672
local terms energy: -313.331219
where:
bonds (distance) C4'-P energy: -55.593
bonds (distance) P-C4' energy: -54.920
flat angles C4'-P-C4' energy: -70.163
flat angles P-C4'-P energy: -47.508
tors. eta vs tors. theta energy: -85.147
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -971.778798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.778798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.434369 (E_RNA)
where:
Base-Base interactions energy: -688.533
where: short stacking energy: -274.869
Base-Backbone interact. energy: -2.278
local terms energy: -283.623558
where:
bonds (distance) C4'-P energy: -57.681
bonds (distance) P-C4' energy: -50.871
flat angles C4'-P-C4' energy: -66.066
flat angles P-C4'-P energy: -39.858
tors. eta vs tors. theta energy: -69.148
Dist. restrs. and SS energy: 2.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -860.221966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.221966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.025079 (E_RNA)
where:
Base-Base interactions energy: -608.903
where: short stacking energy: -233.040
Base-Backbone interact. energy: -0.719
local terms energy: -261.403279
where:
bonds (distance) C4'-P energy: -61.384
bonds (distance) P-C4' energy: -54.301
flat angles C4'-P-C4' energy: -55.644
flat angles P-C4'-P energy: -32.331
tors. eta vs tors. theta energy: -57.744
Dist. restrs. and SS energy: 10.803 (S_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: 167
Temperature: 0.900000
Total energy: -1231.702310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.702310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.781324 (E_RNA)
where:
Base-Base interactions energy: -861.732
where: short stacking energy: -345.743
Base-Backbone interact. energy: -1.106
local terms energy: -369.943731
where:
bonds (distance) C4'-P energy: -70.553
bonds (distance) P-C4' energy: -73.622
flat angles C4'-P-C4' energy: -70.431
flat angles P-C4'-P energy: -60.641
tors. eta vs tors. theta energy: -94.697
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: 2, replica: 8
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -1190.845074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.845074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.695905 (E_RNA)
where:
Base-Base interactions energy: -846.130
where: short stacking energy: -344.753
Base-Backbone interact. energy: 0.802
local terms energy: -349.367170
where:
bonds (distance) C4'-P energy: -70.435
bonds (distance) P-C4' energy: -65.354
flat angles C4'-P-C4' energy: -79.298
flat angles P-C4'-P energy: -43.557
tors. eta vs tors. theta energy: -90.724
Dist. restrs. and SS energy: 3.851 (S_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: 167
Temperature: 1.028571
Total energy: -1108.169687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.169687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.370281 (E_RNA)
where:
Base-Base interactions energy: -775.931
where: short stacking energy: -327.947
Base-Backbone interact. energy: 1.745
local terms energy: -335.183870
where:
bonds (distance) C4'-P energy: -61.174
bonds (distance) P-C4' energy: -65.467
flat angles C4'-P-C4' energy: -79.129
flat angles P-C4'-P energy: -41.005
tors. eta vs tors. theta energy: -88.408
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -1104.539089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.539089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.023387 (E_RNA)
where:
Base-Base interactions energy: -768.655
where: short stacking energy: -313.196
Base-Backbone interact. energy: -1.234
local terms energy: -335.134361
where:
bonds (distance) C4'-P energy: -61.275
bonds (distance) P-C4' energy: -68.153
flat angles C4'-P-C4' energy: -69.646
flat angles P-C4'-P energy: -45.087
tors. eta vs tors. theta energy: -90.973
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: 5, replica: 6
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -1022.839970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.839970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.832966 (E_RNA)
where:
Base-Base interactions energy: -722.324
where: short stacking energy: -281.827
Base-Backbone interact. energy: -0.034
local terms energy: -307.475218
where:
bonds (distance) C4'-P energy: -62.147
bonds (distance) P-C4' energy: -66.104
flat angles C4'-P-C4' energy: -66.565
flat angles P-C4'-P energy: -39.065
tors. eta vs tors. theta energy: -73.594
Dist. restrs. and SS energy: 6.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -1047.818934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.818934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.053327 (E_RNA)
where:
Base-Base interactions energy: -754.409
where: short stacking energy: -309.445
Base-Backbone interact. energy: -2.447
local terms energy: -292.197319
where:
bonds (distance) C4'-P energy: -49.324
bonds (distance) P-C4' energy: -43.729
flat angles C4'-P-C4' energy: -64.166
flat angles P-C4'-P energy: -50.237
tors. eta vs tors. theta energy: -84.741
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -939.211648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.211648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.028105 (E_RNA)
where:
Base-Base interactions energy: -679.801
where: short stacking energy: -260.580
Base-Backbone interact. energy: -0.009
local terms energy: -261.264415
where:
bonds (distance) C4'-P energy: -57.559
bonds (distance) P-C4' energy: -51.452
flat angles C4'-P-C4' energy: -56.278
flat angles P-C4'-P energy: -29.795
tors. eta vs tors. theta energy: -66.181
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -826.950247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.950247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.344570 (E_RNA)
where:
Base-Base interactions energy: -568.384
where: short stacking energy: -230.210
Base-Backbone interact. energy: -0.334
local terms energy: -273.626279
where:
bonds (distance) C4'-P energy: -58.151
bonds (distance) P-C4' energy: -63.493
flat angles C4'-P-C4' energy: -56.297
flat angles P-C4'-P energy: -36.626
tors. eta vs tors. theta energy: -59.059
Dist. restrs. and SS energy: 15.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1231.090226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.090226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.091695 (E_RNA)
where:
Base-Base interactions energy: -881.107
where: short stacking energy: -344.997
Base-Backbone interact. energy: -1.094
local terms energy: -351.890911
where:
bonds (distance) C4'-P energy: -65.630
bonds (distance) P-C4' energy: -69.615
flat angles C4'-P-C4' energy: -79.001
flat angles P-C4'-P energy: -46.525
tors. eta vs tors. theta energy: -91.120
Dist. restrs. and SS energy: 3.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -1192.510176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.510176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.974984 (E_RNA)
where:
Base-Base interactions energy: -839.772
where: short stacking energy: -354.583
Base-Backbone interact. energy: -1.691
local terms energy: -351.511402
where:
bonds (distance) C4'-P energy: -66.112
bonds (distance) P-C4' energy: -60.922
flat angles C4'-P-C4' energy: -78.710
flat angles P-C4'-P energy: -46.697
tors. eta vs tors. theta energy: -99.070
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: 3, replica: 5
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -1135.346712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.346712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.817070 (E_RNA)
where:
Base-Base interactions energy: -794.807
where: short stacking energy: -329.344
Base-Backbone interact. energy: -0.533
local terms energy: -340.477077
where:
bonds (distance) C4'-P energy: -58.078
bonds (distance) P-C4' energy: -63.258
flat angles C4'-P-C4' energy: -73.893
flat angles P-C4'-P energy: -42.662
tors. eta vs tors. theta energy: -102.585
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: 4, replica: 1
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -1112.188700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.188700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.830142 (E_RNA)
where:
Base-Base interactions energy: -778.660
where: short stacking energy: -325.553
Base-Backbone interact. energy: -1.300
local terms energy: -332.870030
where:
bonds (distance) C4'-P energy: -53.871
bonds (distance) P-C4' energy: -64.477
flat angles C4'-P-C4' energy: -72.623
flat angles P-C4'-P energy: -53.090
tors. eta vs tors. theta energy: -88.810
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: 5, replica: 3
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -1052.470143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.470143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.284140 (E_RNA)
where:
Base-Base interactions energy: -755.267
where: short stacking energy: -304.829
Base-Backbone interact. energy: -1.182
local terms energy: -296.835460
where:
bonds (distance) C4'-P energy: -51.358
bonds (distance) P-C4' energy: -57.823
flat angles C4'-P-C4' energy: -64.206
flat angles P-C4'-P energy: -36.242
tors. eta vs tors. theta energy: -87.206
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: 6, replica: 6
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -971.984876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.984876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.019179 (E_RNA)
where:
Base-Base interactions energy: -692.787
where: short stacking energy: -278.241
Base-Backbone interact. energy: -0.966
local terms energy: -285.265452
where:
bonds (distance) C4'-P energy: -67.739
bonds (distance) P-C4' energy: -41.301
flat angles C4'-P-C4' energy: -67.935
flat angles P-C4'-P energy: -27.151
tors. eta vs tors. theta energy: -81.140
Dist. restrs. and SS energy: 7.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -834.415848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.415848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.351172 (E_RNA)
where:
Base-Base interactions energy: -580.124
where: short stacking energy: -238.558
Base-Backbone interact. energy: -2.541
local terms energy: -269.686349
where:
bonds (distance) C4'-P energy: -55.984
bonds (distance) P-C4' energy: -56.593
flat angles C4'-P-C4' energy: -60.863
flat angles P-C4'-P energy: -35.971
tors. eta vs tors. theta energy: -60.275
Dist. restrs. and SS energy: 17.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -950.528245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.528245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.060630 (E_RNA)
where:
Base-Base interactions energy: -701.260
where: short stacking energy: -293.912
Base-Backbone interact. energy: 1.642
local terms energy: -257.590740
where:
bonds (distance) C4'-P energy: -36.173
bonds (distance) P-C4' energy: -54.693
flat angles C4'-P-C4' energy: -66.312
flat angles P-C4'-P energy: -33.721
tors. eta vs tors. theta energy: -66.692
Dist. restrs. and SS energy: 5.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1220.188868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.188868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.765709 (E_RNA)
where:
Base-Base interactions energy: -877.538
where: short stacking energy: -351.787
Base-Backbone interact. energy: -0.169
local terms energy: -346.058874
where:
bonds (distance) C4'-P energy: -71.726
bonds (distance) P-C4' energy: -57.402
flat angles C4'-P-C4' energy: -69.741
flat angles P-C4'-P energy: -53.305
tors. eta vs tors. theta energy: -93.885
Dist. restrs. and SS energy: 3.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -1191.093695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.093695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.861718 (E_RNA)
where:
Base-Base interactions energy: -823.634
where: short stacking energy: -342.083
Base-Backbone interact. energy: 0.627
local terms energy: -368.854894
where:
bonds (distance) C4'-P energy: -70.689
bonds (distance) P-C4' energy: -63.343
flat angles C4'-P-C4' energy: -79.946
flat angles P-C4'-P energy: -59.592
tors. eta vs tors. theta energy: -95.285
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -1155.486205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.486205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.927185 (E_RNA)
where:
Base-Base interactions energy: -783.451
where: short stacking energy: -339.758
Base-Backbone interact. energy: -1.114
local terms energy: -371.361593
where:
bonds (distance) C4'-P energy: -65.920
bonds (distance) P-C4' energy: -68.201
flat angles C4'-P-C4' energy: -72.800
flat angles P-C4'-P energy: -60.523
tors. eta vs tors. theta energy: -103.918
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: 1
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -1099.606933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.606933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.380975 (E_RNA)
where:
Base-Base interactions energy: -781.771
where: short stacking energy: -323.246
Base-Backbone interact. energy: -0.632
local terms energy: -317.977942
where:
bonds (distance) C4'-P energy: -53.077
bonds (distance) P-C4' energy: -53.408
flat angles C4'-P-C4' energy: -71.018
flat angles P-C4'-P energy: -47.540
tors. eta vs tors. theta energy: -92.935
Dist. restrs. and SS energy: 0.774 (S_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: 169
Temperature: 1.157143
Total energy: -1066.378937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.378937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.137155 (E_RNA)
where:
Base-Base interactions energy: -749.389
where: short stacking energy: -322.148
Base-Backbone interact. energy: 0.573
local terms energy: -318.321252
where:
bonds (distance) C4'-P energy: -51.299
bonds (distance) P-C4' energy: -61.160
flat angles C4'-P-C4' energy: -67.057
flat angles P-C4'-P energy: -47.589
tors. eta vs tors. theta energy: -91.216
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: 6, replica: 6
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -987.002698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.002698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.362775 (E_RNA)
where:
Base-Base interactions energy: -704.833
where: short stacking energy: -273.369
Base-Backbone interact. energy: -0.094
local terms energy: -288.435909
where:
bonds (distance) C4'-P energy: -53.554
bonds (distance) P-C4' energy: -67.505
flat angles C4'-P-C4' energy: -62.234
flat angles P-C4'-P energy: -36.566
tors. eta vs tors. theta energy: -68.577
Dist. restrs. and SS energy: 6.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -882.996534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.996534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.389600 (E_RNA)
where:
Base-Base interactions energy: -623.166
where: short stacking energy: -251.610
Base-Backbone interact. energy: -1.135
local terms energy: -266.088057
where:
bonds (distance) C4'-P energy: -55.570
bonds (distance) P-C4' energy: -63.345
flat angles C4'-P-C4' energy: -49.861
flat angles P-C4'-P energy: -33.073
tors. eta vs tors. theta energy: -64.239
Dist. restrs. and SS energy: 7.393 (S_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: 169
Temperature: 1.350000
Total energy: -889.956210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.956210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.612943 (E_RNA)
where:
Base-Base interactions energy: -621.078
where: short stacking energy: -252.176
Base-Backbone interact. energy: 2.901
local terms energy: -279.435640
where:
bonds (distance) C4'-P energy: -49.019
bonds (distance) P-C4' energy: -56.328
flat angles C4'-P-C4' energy: -64.063
flat angles P-C4'-P energy: -45.074
tors. eta vs tors. theta energy: -64.952
Dist. restrs. and SS energy: 7.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1223.983623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.983623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.106513 (E_RNA)
where:
Base-Base interactions energy: -875.245
where: short stacking energy: -340.512
Base-Backbone interact. energy: -1.460
local terms energy: -350.402002
where:
bonds (distance) C4'-P energy: -65.001
bonds (distance) P-C4' energy: -66.647
flat angles C4'-P-C4' energy: -77.775
flat angles P-C4'-P energy: -48.499
tors. eta vs tors. theta energy: -92.480
Dist. restrs. and SS energy: 3.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -1201.979010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.979010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.569325 (E_RNA)
where:
Base-Base interactions energy: -845.202
where: short stacking energy: -348.682
Base-Backbone interact. energy: -0.897
local terms energy: -356.470698
where:
bonds (distance) C4'-P energy: -61.845
bonds (distance) P-C4' energy: -67.741
flat angles C4'-P-C4' energy: -76.298
flat angles P-C4'-P energy: -53.841
tors. eta vs tors. theta energy: -96.746
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: 3, replica: 5
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -1124.529462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.529462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.260949 (E_RNA)
where:
Base-Base interactions energy: -771.516
where: short stacking energy: -320.556
Base-Backbone interact. energy: 0.878
local terms energy: -355.623378
where:
bonds (distance) C4'-P energy: -66.175
bonds (distance) P-C4' energy: -66.023
flat angles C4'-P-C4' energy: -76.435
flat angles P-C4'-P energy: -53.762
tors. eta vs tors. theta energy: -93.228
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -1076.605266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.605266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.203213 (E_RNA)
where:
Base-Base interactions energy: -762.572
where: short stacking energy: -324.577
Base-Backbone interact. energy: -1.334
local terms energy: -313.297538
where:
bonds (distance) C4'-P energy: -50.405
bonds (distance) P-C4' energy: -64.054
flat angles C4'-P-C4' energy: -69.445
flat angles P-C4'-P energy: -38.668
tors. eta vs tors. theta energy: -90.726
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: 5, replica: 3
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -1065.402566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.402566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.733090 (E_RNA)
where:
Base-Base interactions energy: -749.112
where: short stacking energy: -310.706
Base-Backbone interact. energy: -0.492
local terms energy: -317.128621
where:
bonds (distance) C4'-P energy: -62.728
bonds (distance) P-C4' energy: -54.114
flat angles C4'-P-C4' energy: -69.688
flat angles P-C4'-P energy: -45.991
tors. eta vs tors. theta energy: -84.607
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -987.985523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.985523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.901159 (E_RNA)
where:
Base-Base interactions energy: -696.268
where: short stacking energy: -267.015
Base-Backbone interact. energy: -0.030
local terms energy: -297.603070
where:
bonds (distance) C4'-P energy: -63.053
bonds (distance) P-C4' energy: -62.789
flat angles C4'-P-C4' energy: -66.520
flat angles P-C4'-P energy: -39.015
tors. eta vs tors. theta energy: -66.226
Dist. restrs. and SS energy: 5.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -909.967022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.967022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.219418 (E_RNA)
where:
Base-Base interactions energy: -648.426
where: short stacking energy: -262.384
Base-Backbone interact. energy: -0.167
local terms energy: -263.627169
where:
bonds (distance) C4'-P energy: -54.674
bonds (distance) P-C4' energy: -62.559
flat angles C4'-P-C4' energy: -59.382
flat angles P-C4'-P energy: -28.702
tors. eta vs tors. theta energy: -58.310
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -797.744911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.744911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.187298 (E_RNA)
where:
Base-Base interactions energy: -560.570
where: short stacking energy: -226.539
Base-Backbone interact. energy: 1.882
local terms energy: -253.499046
where:
bonds (distance) C4'-P energy: -57.221
bonds (distance) P-C4' energy: -58.967
flat angles C4'-P-C4' energy: -54.849
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -62.334
Dist. restrs. and SS energy: 14.442 (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: 8
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1209.613861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.613861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.836312 (E_RNA)
where:
Base-Base interactions energy: -875.963
where: short stacking energy: -342.533
Base-Backbone interact. energy: -0.937
local terms energy: -335.936236
where:
bonds (distance) C4'-P energy: -57.635
bonds (distance) P-C4' energy: -57.096
flat angles C4'-P-C4' energy: -78.217
flat angles P-C4'-P energy: -49.656
tors. eta vs tors. theta energy: -93.333
Dist. restrs. and SS energy: 3.222 (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: 7
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -1198.954505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.954505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.317389 (E_RNA)
where:
Base-Base interactions energy: -840.915
where: short stacking energy: -337.715
Base-Backbone interact. energy: 1.366
local terms energy: -360.768066
where:
bonds (distance) C4'-P energy: -67.178
bonds (distance) P-C4' energy: -65.744
flat angles C4'-P-C4' energy: -76.845
flat angles P-C4'-P energy: -51.984
tors. eta vs tors. theta energy: -99.017
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -1120.609562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.609562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.907742 (E_RNA)
where:
Base-Base interactions energy: -803.646
where: short stacking energy: -337.502
Base-Backbone interact. energy: -1.249
local terms energy: -317.012787
where:
bonds (distance) C4'-P energy: -52.863
bonds (distance) P-C4' energy: -62.165
flat angles C4'-P-C4' energy: -64.288
flat angles P-C4'-P energy: -45.726
tors. eta vs tors. theta energy: -91.971
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -1089.777095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.777095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.360567 (E_RNA)
where:
Base-Base interactions energy: -770.808
where: short stacking energy: -326.965
Base-Backbone interact. energy: -0.176
local terms energy: -319.376325
where:
bonds (distance) C4'-P energy: -57.350
bonds (distance) P-C4' energy: -56.851
flat angles C4'-P-C4' energy: -69.023
flat angles P-C4'-P energy: -43.299
tors. eta vs tors. theta energy: -92.853
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: 1
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -1043.920790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.920790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.219304 (E_RNA)
where:
Base-Base interactions energy: -742.302
where: short stacking energy: -306.268
Base-Backbone interact. energy: 0.548
local terms energy: -303.464584
where:
bonds (distance) C4'-P energy: -42.765
bonds (distance) P-C4' energy: -52.185
flat angles C4'-P-C4' energy: -74.246
flat angles P-C4'-P energy: -55.096
tors. eta vs tors. theta energy: -79.172
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -983.269232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.269232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.866169 (E_RNA)
where:
Base-Base interactions energy: -700.748
where: short stacking energy: -280.959
Base-Backbone interact. energy: 1.076
local terms energy: -288.194252
where:
bonds (distance) C4'-P energy: -62.744
bonds (distance) P-C4' energy: -64.135
flat angles C4'-P-C4' energy: -57.146
flat angles P-C4'-P energy: -29.040
tors. eta vs tors. theta energy: -75.128
Dist. restrs. and SS energy: 4.597 (S_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: 171
Temperature: 1.285714
Total energy: -934.626731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.626731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.043288 (E_RNA)
where:
Base-Base interactions energy: -678.681
where: short stacking energy: -266.557
Base-Backbone interact. energy: 0.302
local terms energy: -257.664380
where:
bonds (distance) C4'-P energy: -62.489
bonds (distance) P-C4' energy: -46.840
flat angles C4'-P-C4' energy: -52.723
flat angles P-C4'-P energy: -33.438
tors. eta vs tors. theta energy: -62.174
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -804.083054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.083054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.440392 (E_RNA)
where:
Base-Base interactions energy: -566.345
where: short stacking energy: -210.829
Base-Backbone interact. energy: -0.649
local terms energy: -249.446543
where:
bonds (distance) C4'-P energy: -41.393
bonds (distance) P-C4' energy: -51.744
flat angles C4'-P-C4' energy: -52.039
flat angles P-C4'-P energy: -40.840
tors. eta vs tors. theta energy: -63.430
Dist. restrs. and SS energy: 12.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1209.200904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.200904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.774810 (E_RNA)
where:
Base-Base interactions energy: -875.190
where: short stacking energy: -340.517
Base-Backbone interact. energy: -1.047
local terms energy: -336.537803
where:
bonds (distance) C4'-P energy: -67.290
bonds (distance) P-C4' energy: -65.683
flat angles C4'-P-C4' energy: -71.678
flat angles P-C4'-P energy: -43.115
tors. eta vs tors. theta energy: -88.771
Dist. restrs. and SS energy: 3.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -1190.884999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.884999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.008034 (E_RNA)
where:
Base-Base interactions energy: -834.437
where: short stacking energy: -339.867
Base-Backbone interact. energy: -0.479
local terms energy: -357.091976
where:
bonds (distance) C4'-P energy: -72.631
bonds (distance) P-C4' energy: -68.811
flat angles C4'-P-C4' energy: -64.903
flat angles P-C4'-P energy: -52.258
tors. eta vs tors. theta energy: -98.490
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -1130.867471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.867471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.881578 (E_RNA)
where:
Base-Base interactions energy: -808.237
where: short stacking energy: -343.724
Base-Backbone interact. energy: 3.468
local terms energy: -327.112194
where:
bonds (distance) C4'-P energy: -50.116
bonds (distance) P-C4' energy: -57.987
flat angles C4'-P-C4' energy: -70.882
flat angles P-C4'-P energy: -48.406
tors. eta vs tors. theta energy: -99.721
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: 4, replica: 3
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -1100.348902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.348902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.089452 (E_RNA)
where:
Base-Base interactions energy: -766.320
where: short stacking energy: -324.619
Base-Backbone interact. energy: -1.070
local terms energy: -333.699350
where:
bonds (distance) C4'-P energy: -61.279
bonds (distance) P-C4' energy: -68.785
flat angles C4'-P-C4' energy: -70.862
flat angles P-C4'-P energy: -40.669
tors. eta vs tors. theta energy: -92.103
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: 5, replica: 1
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -1067.399003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.399003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.152705 (E_RNA)
where:
Base-Base interactions energy: -747.308
where: short stacking energy: -302.694
Base-Backbone interact. energy: -1.057
local terms energy: -319.787806
where:
bonds (distance) C4'-P energy: -59.254
bonds (distance) P-C4' energy: -45.461
flat angles C4'-P-C4' energy: -75.201
flat angles P-C4'-P energy: -56.186
tors. eta vs tors. theta energy: -83.685
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: 6, replica: 6
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -988.272762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.272762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.129110 (E_RNA)
where:
Base-Base interactions energy: -714.109
where: short stacking energy: -274.664
Base-Backbone interact. energy: 0.376
local terms energy: -280.395808
where:
bonds (distance) C4'-P energy: -48.605
bonds (distance) P-C4' energy: -55.327
flat angles C4'-P-C4' energy: -63.010
flat angles P-C4'-P energy: -41.958
tors. eta vs tors. theta energy: -71.496
Dist. restrs. and SS energy: 5.856 (S_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: 172
Temperature: 1.285714
Total energy: -933.221024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.221024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.405400 (E_RNA)
where:
Base-Base interactions energy: -666.800
where: short stacking energy: -267.488
Base-Backbone interact. energy: 0.696
local terms energy: -274.302062
where:
bonds (distance) C4'-P energy: -57.049
bonds (distance) P-C4' energy: -61.670
flat angles C4'-P-C4' energy: -50.826
flat angles P-C4'-P energy: -31.515
tors. eta vs tors. theta energy: -73.242
Dist. restrs. and SS energy: 7.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -827.700714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.700714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.120751 (E_RNA)
where:
Base-Base interactions energy: -597.802
where: short stacking energy: -237.153
Base-Backbone interact. energy: -0.908
local terms energy: -241.410265
where:
bonds (distance) C4'-P energy: -43.884
bonds (distance) P-C4' energy: -45.525
flat angles C4'-P-C4' energy: -50.233
flat angles P-C4'-P energy: -33.379
tors. eta vs tors. theta energy: -68.389
Dist. restrs. and SS energy: 12.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1203.945367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.945367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.468693 (E_RNA)
where:
Base-Base interactions energy: -848.471
where: short stacking energy: -337.111
Base-Backbone interact. energy: -0.664
local terms energy: -358.333885
where:
bonds (distance) C4'-P energy: -73.587
bonds (distance) P-C4' energy: -66.957
flat angles C4'-P-C4' energy: -67.810
flat angles P-C4'-P energy: -54.711
tors. eta vs tors. theta energy: -95.269
Dist. restrs. and SS energy: 3.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -1197.899973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.899973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.049127 (E_RNA)
where:
Base-Base interactions energy: -850.409
where: short stacking energy: -342.502
Base-Backbone interact. energy: 5.097
local terms energy: -353.737038
where:
bonds (distance) C4'-P energy: -65.401
bonds (distance) P-C4' energy: -71.533
flat angles C4'-P-C4' energy: -76.801
flat angles P-C4'-P energy: -43.793
tors. eta vs tors. theta energy: -96.210
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -1133.045213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.045213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.924605 (E_RNA)
where:
Base-Base interactions energy: -795.274
where: short stacking energy: -327.798
Base-Backbone interact. energy: 1.321
local terms energy: -339.971656
where:
bonds (distance) C4'-P energy: -62.997
bonds (distance) P-C4' energy: -67.136
flat angles C4'-P-C4' energy: -80.757
flat angles P-C4'-P energy: -37.473
tors. eta vs tors. theta energy: -91.608
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: 3
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -1116.203405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.203405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.460875 (E_RNA)
where:
Base-Base interactions energy: -789.717
where: short stacking energy: -325.993
Base-Backbone interact. energy: -0.721
local terms energy: -326.023408
where:
bonds (distance) C4'-P energy: -58.584
bonds (distance) P-C4' energy: -58.899
flat angles C4'-P-C4' energy: -68.868
flat angles P-C4'-P energy: -48.603
tors. eta vs tors. theta energy: -91.070
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: 1
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -1061.361462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.361462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.286911 (E_RNA)
where:
Base-Base interactions energy: -762.224
where: short stacking energy: -315.563
Base-Backbone interact. energy: -0.629
local terms energy: -299.433534
where:
bonds (distance) C4'-P energy: -56.081
bonds (distance) P-C4' energy: -56.747
flat angles C4'-P-C4' energy: -58.437
flat angles P-C4'-P energy: -40.526
tors. eta vs tors. theta energy: -87.642
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: 6, replica: 4
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -951.635128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.635128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.166544 (E_RNA)
where:
Base-Base interactions energy: -689.528
where: short stacking energy: -283.125
Base-Backbone interact. energy: 1.834
local terms energy: -271.472698
where:
bonds (distance) C4'-P energy: -48.203
bonds (distance) P-C4' energy: -53.541
flat angles C4'-P-C4' energy: -48.890
flat angles P-C4'-P energy: -44.825
tors. eta vs tors. theta energy: -76.013
Dist. restrs. and SS energy: 7.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -927.459572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.459572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.247161 (E_RNA)
where:
Base-Base interactions energy: -658.362
where: short stacking energy: -258.570
Base-Backbone interact. energy: -0.617
local terms energy: -276.268323
where:
bonds (distance) C4'-P energy: -47.070
bonds (distance) P-C4' energy: -59.779
flat angles C4'-P-C4' energy: -65.447
flat angles P-C4'-P energy: -37.983
tors. eta vs tors. theta energy: -65.988
Dist. restrs. and SS energy: 7.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -838.098159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.098159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.345643 (E_RNA)
where:
Base-Base interactions energy: -590.606
where: short stacking energy: -228.667
Base-Backbone interact. energy: 0.033
local terms energy: -258.772166
where:
bonds (distance) C4'-P energy: -50.396
bonds (distance) P-C4' energy: -59.159
flat angles C4'-P-C4' energy: -47.694
flat angles P-C4'-P energy: -32.832
tors. eta vs tors. theta energy: -68.691
Dist. restrs. and SS energy: 11.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1239.545950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.545950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.170541 (E_RNA)
where:
Base-Base interactions energy: -877.864
where: short stacking energy: -348.309
Base-Backbone interact. energy: -0.071
local terms energy: -365.235292
where:
bonds (distance) C4'-P energy: -68.438
bonds (distance) P-C4' energy: -67.272
flat angles C4'-P-C4' energy: -80.323
flat angles P-C4'-P energy: -48.377
tors. eta vs tors. theta energy: -100.826
Dist. restrs. and SS energy: 3.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -1194.843964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.843964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.690203 (E_RNA)
where:
Base-Base interactions energy: -839.723
where: short stacking energy: -336.882
Base-Backbone interact. energy: 0.486
local terms energy: -356.453850
where:
bonds (distance) C4'-P energy: -63.415
bonds (distance) P-C4' energy: -57.462
flat angles C4'-P-C4' energy: -83.128
flat angles P-C4'-P energy: -57.253
tors. eta vs tors. theta energy: -95.195
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: 3, replica: 3
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -1141.893864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.893864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.261618 (E_RNA)
where:
Base-Base interactions energy: -807.791
where: short stacking energy: -353.752
Base-Backbone interact. energy: -0.631
local terms energy: -334.839391
where:
bonds (distance) C4'-P energy: -56.486
bonds (distance) P-C4' energy: -54.899
flat angles C4'-P-C4' energy: -68.224
flat angles P-C4'-P energy: -55.149
tors. eta vs tors. theta energy: -100.080
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -1096.415783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.415783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.867561 (E_RNA)
where:
Base-Base interactions energy: -766.449
where: short stacking energy: -321.471
Base-Backbone interact. energy: -1.420
local terms energy: -328.998324
where:
bonds (distance) C4'-P energy: -64.422
bonds (distance) P-C4' energy: -66.526
flat angles C4'-P-C4' energy: -73.037
flat angles P-C4'-P energy: -45.215
tors. eta vs tors. theta energy: -79.798
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: 5, replica: 1
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -1068.332039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.332039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.486621 (E_RNA)
where:
Base-Base interactions energy: -743.774
where: short stacking energy: -289.266
Base-Backbone interact. energy: -1.250
local terms energy: -324.463157
where:
bonds (distance) C4'-P energy: -59.559
bonds (distance) P-C4' energy: -65.530
flat angles C4'-P-C4' energy: -66.417
flat angles P-C4'-P energy: -47.538
tors. eta vs tors. theta energy: -85.419
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: 4
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -976.457889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.457889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.137199 (E_RNA)
where:
Base-Base interactions energy: -707.994
where: short stacking energy: -278.108
Base-Backbone interact. energy: 2.791
local terms energy: -275.933934
where:
bonds (distance) C4'-P energy: -50.847
bonds (distance) P-C4' energy: -54.305
flat angles C4'-P-C4' energy: -58.481
flat angles P-C4'-P energy: -38.747
tors. eta vs tors. theta energy: -73.554
Dist. restrs. and SS energy: 4.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -950.078790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.078790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.063145 (E_RNA)
where:
Base-Base interactions energy: -671.303
where: short stacking energy: -266.156
Base-Backbone interact. energy: -0.220
local terms energy: -285.539248
where:
bonds (distance) C4'-P energy: -45.145
bonds (distance) P-C4' energy: -63.627
flat angles C4'-P-C4' energy: -66.035
flat angles P-C4'-P energy: -41.846
tors. eta vs tors. theta energy: -68.886
Dist. restrs. and SS energy: 6.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -786.204994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.204994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.416574 (E_RNA)
where:
Base-Base interactions energy: -565.958
where: short stacking energy: -217.418
Base-Backbone interact. energy: 3.829
local terms energy: -240.287873
where:
bonds (distance) C4'-P energy: -62.653
bonds (distance) P-C4' energy: -54.446
flat angles C4'-P-C4' energy: -39.807
flat angles P-C4'-P energy: -26.429
tors. eta vs tors. theta energy: -56.953
Dist. restrs. and SS energy: 16.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1241.155489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.155489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.493156 (E_RNA)
where:
Base-Base interactions energy: -868.013
where: short stacking energy: -344.931
Base-Backbone interact. energy: 0.069
local terms energy: -376.548959
where:
bonds (distance) C4'-P energy: -77.720
bonds (distance) P-C4' energy: -65.099
flat angles C4'-P-C4' energy: -73.755
flat angles P-C4'-P energy: -60.560
tors. eta vs tors. theta energy: -99.416
Dist. restrs. and SS energy: 3.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -1191.620605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.620605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.830342 (E_RNA)
where:
Base-Base interactions energy: -844.096
where: short stacking energy: -348.412
Base-Backbone interact. energy: -1.047
local terms energy: -347.687306
where:
bonds (distance) C4'-P energy: -60.725
bonds (distance) P-C4' energy: -61.189
flat angles C4'-P-C4' energy: -65.477
flat angles P-C4'-P energy: -59.215
tors. eta vs tors. theta energy: -101.081
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -1121.677914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.677914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.270093 (E_RNA)
where:
Base-Base interactions energy: -780.799
where: short stacking energy: -333.554
Base-Backbone interact. energy: -0.475
local terms energy: -340.995712
where:
bonds (distance) C4'-P energy: -59.811
bonds (distance) P-C4' energy: -69.592
flat angles C4'-P-C4' energy: -69.811
flat angles P-C4'-P energy: -45.559
tors. eta vs tors. theta energy: -96.224
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: 4, replica: 1
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -1077.359246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.359246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.009629 (E_RNA)
where:
Base-Base interactions energy: -761.013
where: short stacking energy: -325.466
Base-Backbone interact. energy: -1.753
local terms energy: -315.243617
where:
bonds (distance) C4'-P energy: -51.849
bonds (distance) P-C4' energy: -64.474
flat angles C4'-P-C4' energy: -72.295
flat angles P-C4'-P energy: -44.702
tors. eta vs tors. theta energy: -81.923
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: 5, replica: 5
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -1093.480997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.480997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.934007 (E_RNA)
where:
Base-Base interactions energy: -777.151
where: short stacking energy: -319.628
Base-Backbone interact. energy: -0.031
local terms energy: -316.752383
where:
bonds (distance) C4'-P energy: -53.920
bonds (distance) P-C4' energy: -61.716
flat angles C4'-P-C4' energy: -72.203
flat angles P-C4'-P energy: -38.388
tors. eta vs tors. theta energy: -90.526
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: 4
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -1000.709460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.709460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.330889 (E_RNA)
where:
Base-Base interactions energy: -718.085
where: short stacking energy: -287.935
Base-Backbone interact. energy: -0.843
local terms energy: -282.403098
where:
bonds (distance) C4'-P energy: -51.905
bonds (distance) P-C4' energy: -52.430
flat angles C4'-P-C4' energy: -62.956
flat angles P-C4'-P energy: -41.365
tors. eta vs tors. theta energy: -73.747
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: 7, replica: 6
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -933.286747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.286747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.871867 (E_RNA)
where:
Base-Base interactions energy: -671.531
where: short stacking energy: -261.963
Base-Backbone interact. energy: -1.658
local terms energy: -265.682626
where:
bonds (distance) C4'-P energy: -51.697
bonds (distance) P-C4' energy: -60.864
flat angles C4'-P-C4' energy: -52.661
flat angles P-C4'-P energy: -41.451
tors. eta vs tors. theta energy: -59.009
Dist. restrs. and SS energy: 5.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -783.004140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.004140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.879719 (E_RNA)
where:
Base-Base interactions energy: -539.836
where: short stacking energy: -205.276
Base-Backbone interact. energy: -2.197
local terms energy: -249.846538
where:
bonds (distance) C4'-P energy: -55.020
bonds (distance) P-C4' energy: -56.348
flat angles C4'-P-C4' energy: -55.808
flat angles P-C4'-P energy: -32.150
tors. eta vs tors. theta energy: -50.520
Dist. restrs. and SS energy: 8.876 (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: 8
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1222.666347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.666347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.345531 (E_RNA)
where:
Base-Base interactions energy: -870.030
where: short stacking energy: -352.803
Base-Backbone interact. energy: -0.623
local terms energy: -354.692365
where:
bonds (distance) C4'-P energy: -71.485
bonds (distance) P-C4' energy: -61.385
flat angles C4'-P-C4' energy: -70.730
flat angles P-C4'-P energy: -49.503
tors. eta vs tors. theta energy: -101.589
Dist. restrs. and SS energy: 2.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -1180.497649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.497649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.169256 (E_RNA)
where:
Base-Base interactions energy: -826.814
where: short stacking energy: -347.112
Base-Backbone interact. energy: -0.948
local terms energy: -353.406765
where:
bonds (distance) C4'-P energy: -67.465
bonds (distance) P-C4' energy: -63.294
flat angles C4'-P-C4' energy: -71.755
flat angles P-C4'-P energy: -57.225
tors. eta vs tors. theta energy: -93.668
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: 3, replica: 3
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -1109.606262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.606262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.020723 (E_RNA)
where:
Base-Base interactions energy: -798.039
where: short stacking energy: -340.364
Base-Backbone interact. energy: -0.649
local terms energy: -311.332932
where:
bonds (distance) C4'-P energy: -42.984
bonds (distance) P-C4' energy: -61.573
flat angles C4'-P-C4' energy: -70.446
flat angles P-C4'-P energy: -42.197
tors. eta vs tors. theta energy: -94.132
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: 4, replica: 1
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -1087.896801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.896801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.555282 (E_RNA)
where:
Base-Base interactions energy: -766.501
where: short stacking energy: -317.403
Base-Backbone interact. energy: -1.359
local terms energy: -320.695722
where:
bonds (distance) C4'-P energy: -54.116
bonds (distance) P-C4' energy: -56.730
flat angles C4'-P-C4' energy: -76.276
flat angles P-C4'-P energy: -47.304
tors. eta vs tors. theta energy: -86.270
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: 5, replica: 5
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -1083.092580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.092580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.810050 (E_RNA)
where:
Base-Base interactions energy: -768.297
where: short stacking energy: -315.217
Base-Backbone interact. energy: 0.595
local terms energy: -316.107180
where:
bonds (distance) C4'-P energy: -61.445
bonds (distance) P-C4' energy: -56.910
flat angles C4'-P-C4' energy: -65.291
flat angles P-C4'-P energy: -45.389
tors. eta vs tors. theta energy: -87.072
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: 6, replica: 4
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -1041.311812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.311812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.266534 (E_RNA)
where:
Base-Base interactions energy: -749.234
where: short stacking energy: -312.919
Base-Backbone interact. energy: 1.337
local terms energy: -294.369205
where:
bonds (distance) C4'-P energy: -40.536
bonds (distance) P-C4' energy: -60.486
flat angles C4'-P-C4' energy: -60.163
flat angles P-C4'-P energy: -53.059
tors. eta vs tors. theta energy: -80.125
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -921.442408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.442408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.701356 (E_RNA)
where:
Base-Base interactions energy: -668.878
where: short stacking energy: -255.711
Base-Backbone interact. energy: -0.910
local terms energy: -257.914103
where:
bonds (distance) C4'-P energy: -55.973
bonds (distance) P-C4' energy: -49.433
flat angles C4'-P-C4' energy: -65.872
flat angles P-C4'-P energy: -27.416
tors. eta vs tors. theta energy: -59.219
Dist. restrs. and SS energy: 6.259 (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: 2
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -801.677515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.677515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.467219 (E_RNA)
where:
Base-Base interactions energy: -574.805
where: short stacking energy: -219.030
Base-Backbone interact. energy: 4.800
local terms energy: -242.462358
where:
bonds (distance) C4'-P energy: -58.699
bonds (distance) P-C4' energy: -60.050
flat angles C4'-P-C4' energy: -58.457
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -45.647
Dist. restrs. and SS energy: 10.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1209.184443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.184443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.935058 (E_RNA)
where:
Base-Base interactions energy: -848.046
where: short stacking energy: -341.369
Base-Backbone interact. energy: -0.639
local terms energy: -363.249521
where:
bonds (distance) C4'-P energy: -64.119
bonds (distance) P-C4' energy: -77.018
flat angles C4'-P-C4' energy: -78.131
flat angles P-C4'-P energy: -45.852
tors. eta vs tors. theta energy: -98.130
Dist. restrs. and SS energy: 2.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -1194.489344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.489344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.447529 (E_RNA)
where:
Base-Base interactions energy: -837.144
where: short stacking energy: -348.349
Base-Backbone interact. energy: 0.736
local terms energy: -359.039570
where:
bonds (distance) C4'-P energy: -66.222
bonds (distance) P-C4' energy: -59.263
flat angles C4'-P-C4' energy: -83.469
flat angles P-C4'-P energy: -56.174
tors. eta vs tors. theta energy: -93.912
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -1123.339404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.339404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.156388 (E_RNA)
where:
Base-Base interactions energy: -792.811
where: short stacking energy: -327.542
Base-Backbone interact. energy: -1.031
local terms energy: -330.314688
where:
bonds (distance) C4'-P energy: -59.270
bonds (distance) P-C4' energy: -63.751
flat angles C4'-P-C4' energy: -63.445
flat angles P-C4'-P energy: -51.790
tors. eta vs tors. theta energy: -92.059
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: 4, replica: 5
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -1089.546677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.546677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.036369 (E_RNA)
where:
Base-Base interactions energy: -771.277
where: short stacking energy: -317.216
Base-Backbone interact. energy: -0.545
local terms energy: -319.214496
where:
bonds (distance) C4'-P energy: -57.193
bonds (distance) P-C4' energy: -57.373
flat angles C4'-P-C4' energy: -71.722
flat angles P-C4'-P energy: -49.945
tors. eta vs tors. theta energy: -82.981
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -1056.184522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.184522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.390429 (E_RNA)
where:
Base-Base interactions energy: -748.394
where: short stacking energy: -309.423
Base-Backbone interact. energy: -0.241
local terms energy: -308.756121
where:
bonds (distance) C4'-P energy: -42.532
bonds (distance) P-C4' energy: -61.993
flat angles C4'-P-C4' energy: -68.103
flat angles P-C4'-P energy: -48.622
tors. eta vs tors. theta energy: -87.506
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: 6, replica: 4
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -1017.508826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.508826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.264898 (E_RNA)
where:
Base-Base interactions energy: -711.018
where: short stacking energy: -293.681
Base-Backbone interact. energy: 1.432
local terms energy: -309.679277
where:
bonds (distance) C4'-P energy: -61.779
bonds (distance) P-C4' energy: -60.576
flat angles C4'-P-C4' energy: -60.483
flat angles P-C4'-P energy: -39.827
tors. eta vs tors. theta energy: -87.016
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -955.383542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.383542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.917903 (E_RNA)
where:
Base-Base interactions energy: -685.290
where: short stacking energy: -287.489
Base-Backbone interact. energy: -0.901
local terms energy: -277.726958
where:
bonds (distance) C4'-P energy: -45.971
bonds (distance) P-C4' energy: -55.971
flat angles C4'-P-C4' energy: -60.393
flat angles P-C4'-P energy: -41.833
tors. eta vs tors. theta energy: -73.559
Dist. restrs. and SS energy: 8.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -816.149582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.149582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.747649 (E_RNA)
where:
Base-Base interactions energy: -582.246
where: short stacking energy: -218.689
Base-Backbone interact. energy: 1.499
local terms energy: -249.000019
where:
bonds (distance) C4'-P energy: -61.238
bonds (distance) P-C4' energy: -55.093
flat angles C4'-P-C4' energy: -58.581
flat angles P-C4'-P energy: -25.611
tors. eta vs tors. theta energy: -48.476
Dist. restrs. and SS energy: 13.598 (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: 178
Temperature: 0.900000
Total energy: -1205.745300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.745300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.499248 (E_RNA)
where:
Base-Base interactions energy: -847.467
where: short stacking energy: -342.202
Base-Backbone interact. energy: -0.616
local terms energy: -360.415982
where:
bonds (distance) C4'-P energy: -64.969
bonds (distance) P-C4' energy: -73.502
flat angles C4'-P-C4' energy: -78.550
flat angles P-C4'-P energy: -44.308
tors. eta vs tors. theta energy: -99.087
Dist. restrs. and SS energy: 2.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -1195.931374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.931374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.266580 (E_RNA)
where:
Base-Base interactions energy: -823.983
where: short stacking energy: -340.685
Base-Backbone interact. energy: -1.403
local terms energy: -370.879837
where:
bonds (distance) C4'-P energy: -64.821
bonds (distance) P-C4' energy: -67.660
flat angles C4'-P-C4' energy: -80.391
flat angles P-C4'-P energy: -58.168
tors. eta vs tors. theta energy: -99.841
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: 3
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -1108.182727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.182727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.912823 (E_RNA)
where:
Base-Base interactions energy: -782.897
where: short stacking energy: -331.748
Base-Backbone interact. energy: -0.571
local terms energy: -326.444368
where:
bonds (distance) C4'-P energy: -56.598
bonds (distance) P-C4' energy: -72.440
flat angles C4'-P-C4' energy: -63.505
flat angles P-C4'-P energy: -49.704
tors. eta vs tors. theta energy: -84.198
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -1115.583184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.583184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.333154 (E_RNA)
where:
Base-Base interactions energy: -770.482
where: short stacking energy: -315.474
Base-Backbone interact. energy: -0.455
local terms energy: -345.396047
where:
bonds (distance) C4'-P energy: -56.968
bonds (distance) P-C4' energy: -65.662
flat angles C4'-P-C4' energy: -76.496
flat angles P-C4'-P energy: -56.396
tors. eta vs tors. theta energy: -89.874
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: 5, replica: 4
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -1083.384002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.384002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.809836 (E_RNA)
where:
Base-Base interactions energy: -772.653
where: short stacking energy: -309.518
Base-Backbone interact. energy: 2.269
local terms energy: -314.425365
where:
bonds (distance) C4'-P energy: -50.826
bonds (distance) P-C4' energy: -53.005
flat angles C4'-P-C4' energy: -68.459
flat angles P-C4'-P energy: -50.751
tors. eta vs tors. theta energy: -91.384
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -1006.715996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.715996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.633706 (E_RNA)
where:
Base-Base interactions energy: -715.485
where: short stacking energy: -280.693
Base-Backbone interact. energy: -0.842
local terms energy: -291.306067
where:
bonds (distance) C4'-P energy: -53.423
bonds (distance) P-C4' energy: -51.404
flat angles C4'-P-C4' energy: -65.451
flat angles P-C4'-P energy: -42.221
tors. eta vs tors. theta energy: -78.807
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: 6
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -929.010272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.010272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.835506 (E_RNA)
where:
Base-Base interactions energy: -657.223
where: short stacking energy: -259.117
Base-Backbone interact. energy: -1.377
local terms energy: -279.236035
where:
bonds (distance) C4'-P energy: -49.839
bonds (distance) P-C4' energy: -55.160
flat angles C4'-P-C4' energy: -62.387
flat angles P-C4'-P energy: -44.288
tors. eta vs tors. theta energy: -67.561
Dist. restrs. and SS energy: 8.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -808.499680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.499680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.881735 (E_RNA)
where:
Base-Base interactions energy: -564.990
where: short stacking energy: -233.205
Base-Backbone interact. energy: -1.090
local terms energy: -255.801773
where:
bonds (distance) C4'-P energy: -51.020
bonds (distance) P-C4' energy: -54.126
flat angles C4'-P-C4' energy: -53.930
flat angles P-C4'-P energy: -40.945
tors. eta vs tors. theta energy: -55.781
Dist. restrs. and SS energy: 13.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1220.686184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.686184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.774136 (E_RNA)
where:
Base-Base interactions energy: -873.366
where: short stacking energy: -353.661
Base-Backbone interact. energy: -0.816
local terms energy: -348.591925
where:
bonds (distance) C4'-P energy: -60.722
bonds (distance) P-C4' energy: -65.449
flat angles C4'-P-C4' energy: -74.765
flat angles P-C4'-P energy: -51.215
tors. eta vs tors. theta energy: -96.441
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -1204.277143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.277143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.544148 (E_RNA)
where:
Base-Base interactions energy: -845.121
where: short stacking energy: -352.542
Base-Backbone interact. energy: -0.942
local terms energy: -358.481166
where:
bonds (distance) C4'-P energy: -70.129
bonds (distance) P-C4' energy: -63.942
flat angles C4'-P-C4' energy: -73.786
flat angles P-C4'-P energy: -53.159
tors. eta vs tors. theta energy: -97.465
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: 3
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -1126.899233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.899233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.377872 (E_RNA)
where:
Base-Base interactions energy: -797.390
where: short stacking energy: -330.443
Base-Backbone interact. energy: -1.113
local terms energy: -329.873885
where:
bonds (distance) C4'-P energy: -62.289
bonds (distance) P-C4' energy: -60.482
flat angles C4'-P-C4' energy: -68.753
flat angles P-C4'-P energy: -45.741
tors. eta vs tors. theta energy: -92.609
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -1129.025964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.025964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.735818 (E_RNA)
where:
Base-Base interactions energy: -807.775
where: short stacking energy: -332.503
Base-Backbone interact. energy: -1.115
local terms energy: -320.845781
where:
bonds (distance) C4'-P energy: -48.225
bonds (distance) P-C4' energy: -49.026
flat angles C4'-P-C4' energy: -74.559
flat angles P-C4'-P energy: -50.342
tors. eta vs tors. theta energy: -98.694
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: 5, replica: 4
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -1072.283467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.283467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.843524 (E_RNA)
where:
Base-Base interactions energy: -749.264
where: short stacking energy: -306.766
Base-Backbone interact. energy: -0.261
local terms energy: -323.318752
where:
bonds (distance) C4'-P energy: -57.944
bonds (distance) P-C4' energy: -71.478
flat angles C4'-P-C4' energy: -65.802
flat angles P-C4'-P energy: -46.319
tors. eta vs tors. theta energy: -81.775
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: 1
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -1020.637225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.637225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.813852 (E_RNA)
where:
Base-Base interactions energy: -724.687
where: short stacking energy: -289.029
Base-Backbone interact. energy: 0.307
local terms energy: -297.433615
where:
bonds (distance) C4'-P energy: -52.298
bonds (distance) P-C4' energy: -49.593
flat angles C4'-P-C4' energy: -64.487
flat angles P-C4'-P energy: -51.693
tors. eta vs tors. theta energy: -79.363
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: 7, replica: 6
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -927.328276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.328276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.740509 (E_RNA)
where:
Base-Base interactions energy: -667.859
where: short stacking energy: -262.293
Base-Backbone interact. energy: -1.543
local terms energy: -267.338437
where:
bonds (distance) C4'-P energy: -50.522
bonds (distance) P-C4' energy: -63.615
flat angles C4'-P-C4' energy: -55.364
flat angles P-C4'-P energy: -31.653
tors. eta vs tors. theta energy: -66.184
Dist. restrs. and SS energy: 9.412 (S_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: 179
Temperature: 1.350000
Total energy: -776.756864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.756864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.895279 (E_RNA)
where:
Base-Base interactions energy: -547.319
where: short stacking energy: -209.283
Base-Backbone interact. energy: -0.299
local terms energy: -241.277114
where:
bonds (distance) C4'-P energy: -61.608
bonds (distance) P-C4' energy: -56.397
flat angles C4'-P-C4' energy: -39.433
flat angles P-C4'-P energy: -25.781
tors. eta vs tors. theta energy: -58.058
Dist. restrs. and SS energy: 12.138 (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: 7
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1208.090736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.090736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.088091 (E_RNA)
where:
Base-Base interactions energy: -838.580
where: short stacking energy: -341.953
Base-Backbone interact. energy: -0.607
local terms energy: -369.901207
where:
bonds (distance) C4'-P energy: -67.086
bonds (distance) P-C4' energy: -79.850
flat angles C4'-P-C4' energy: -73.417
flat angles P-C4'-P energy: -52.902
tors. eta vs tors. theta energy: -96.646
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: 2, replica: 8
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -1204.938266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.938266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.465544 (E_RNA)
where:
Base-Base interactions energy: -870.453
where: short stacking energy: -351.701
Base-Backbone interact. energy: -2.511
local terms energy: -334.501513
where:
bonds (distance) C4'-P energy: -58.936
bonds (distance) P-C4' energy: -63.783
flat angles C4'-P-C4' energy: -71.905
flat angles P-C4'-P energy: -43.459
tors. eta vs tors. theta energy: -96.418
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -1153.909783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.909783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.693832 (E_RNA)
where:
Base-Base interactions energy: -813.167
where: short stacking energy: -343.134
Base-Backbone interact. energy: -1.626
local terms energy: -339.900221
where:
bonds (distance) C4'-P energy: -48.184
bonds (distance) P-C4' energy: -64.922
flat angles C4'-P-C4' energy: -72.360
flat angles P-C4'-P energy: -55.625
tors. eta vs tors. theta energy: -98.810
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: 4, replica: 3
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -1083.555971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.555971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.446495 (E_RNA)
where:
Base-Base interactions energy: -755.832
where: short stacking energy: -306.589
Base-Backbone interact. energy: 0.553
local terms energy: -329.167890
where:
bonds (distance) C4'-P energy: -56.405
bonds (distance) P-C4' energy: -56.227
flat angles C4'-P-C4' energy: -72.365
flat angles P-C4'-P energy: -53.336
tors. eta vs tors. theta energy: -90.835
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -1069.090683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.090683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.378225 (E_RNA)
where:
Base-Base interactions energy: -744.273
where: short stacking energy: -301.652
Base-Backbone interact. energy: 3.987
local terms energy: -330.092808
where:
bonds (distance) C4'-P energy: -65.374
bonds (distance) P-C4' energy: -64.191
flat angles C4'-P-C4' energy: -64.220
flat angles P-C4'-P energy: -51.101
tors. eta vs tors. theta energy: -85.207
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -1052.481437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.481437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.362677 (E_RNA)
where:
Base-Base interactions energy: -745.873
where: short stacking energy: -301.058
Base-Backbone interact. energy: -0.389
local terms energy: -307.100753
where:
bonds (distance) C4'-P energy: -57.349
bonds (distance) P-C4' energy: -63.199
flat angles C4'-P-C4' energy: -56.656
flat angles P-C4'-P energy: -42.202
tors. eta vs tors. theta energy: -87.695
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: 7, replica: 6
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -910.232284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.232284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.356370 (E_RNA)
where:
Base-Base interactions energy: -642.571
where: short stacking energy: -277.825
Base-Backbone interact. energy: 0.432
local terms energy: -275.217785
where:
bonds (distance) C4'-P energy: -44.324
bonds (distance) P-C4' energy: -61.491
flat angles C4'-P-C4' energy: -54.433
flat angles P-C4'-P energy: -41.538
tors. eta vs tors. theta energy: -73.433
Dist. restrs. and SS energy: 7.124 (S_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: 1.350000
Total energy: -773.358598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.358598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.087203 (E_RNA)
where:
Base-Base interactions energy: -543.395
where: short stacking energy: -200.036
Base-Backbone interact. energy: 2.940
local terms energy: -238.632469
where:
bonds (distance) C4'-P energy: -44.972
bonds (distance) P-C4' energy: -49.734
flat angles C4'-P-C4' energy: -49.327
flat angles P-C4'-P energy: -40.098
tors. eta vs tors. theta energy: -54.502
Dist. restrs. and SS energy: 5.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1203.081497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.081497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.672652 (E_RNA)
where:
Base-Base interactions energy: -839.976
where: short stacking energy: -344.819
Base-Backbone interact. energy: -1.266
local terms energy: -362.431276
where:
bonds (distance) C4'-P energy: -63.009
bonds (distance) P-C4' energy: -62.084
flat angles C4'-P-C4' energy: -82.436
flat angles P-C4'-P energy: -57.454
tors. eta vs tors. theta energy: -97.447
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: 181
Temperature: 0.964286
Total energy: -1201.749977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.749977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.909159 (E_RNA)
where:
Base-Base interactions energy: -854.465
where: short stacking energy: -352.405
Base-Backbone interact. energy: 0.357
local terms energy: -349.800968
where:
bonds (distance) C4'-P energy: -63.089
bonds (distance) P-C4' energy: -60.093
flat angles C4'-P-C4' energy: -72.122
flat angles P-C4'-P energy: -60.391
tors. eta vs tors. theta energy: -94.106
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -1157.076548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.076548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.373553 (E_RNA)
where:
Base-Base interactions energy: -814.987
where: short stacking energy: -347.645
Base-Backbone interact. energy: -1.879
local terms energy: -340.508019
where:
bonds (distance) C4'-P energy: -56.569
bonds (distance) P-C4' energy: -66.475
flat angles C4'-P-C4' energy: -75.792
flat angles P-C4'-P energy: -51.981
tors. eta vs tors. theta energy: -89.691
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: 3
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -1084.471863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.471863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.525611 (E_RNA)
where:
Base-Base interactions energy: -782.765
where: short stacking energy: -319.005
Base-Backbone interact. energy: -1.057
local terms energy: -301.704354
where:
bonds (distance) C4'-P energy: -49.855
bonds (distance) P-C4' energy: -58.299
flat angles C4'-P-C4' energy: -64.337
flat angles P-C4'-P energy: -40.098
tors. eta vs tors. theta energy: -89.116
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: 5, replica: 4
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -1032.106099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.106099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.678723 (E_RNA)
where:
Base-Base interactions energy: -719.525
where: short stacking energy: -298.844
Base-Backbone interact. energy: 1.616
local terms energy: -315.769291
where:
bonds (distance) C4'-P energy: -53.622
bonds (distance) P-C4' energy: -58.412
flat angles C4'-P-C4' energy: -75.755
flat angles P-C4'-P energy: -44.439
tors. eta vs tors. theta energy: -83.541
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -1043.346252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.346252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.259146 (E_RNA)
where:
Base-Base interactions energy: -769.117
where: short stacking energy: -298.873
Base-Backbone interact. energy: -0.319
local terms energy: -274.823068
where:
bonds (distance) C4'-P energy: -52.692
bonds (distance) P-C4' energy: -44.688
flat angles C4'-P-C4' energy: -53.600
flat angles P-C4'-P energy: -43.846
tors. eta vs tors. theta energy: -79.997
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: 7, replica: 6
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -950.597496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.597496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.909585 (E_RNA)
where:
Base-Base interactions energy: -680.015
where: short stacking energy: -276.759
Base-Backbone interact. energy: -2.034
local terms energy: -272.861207
where:
bonds (distance) C4'-P energy: -45.332
bonds (distance) P-C4' energy: -61.187
flat angles C4'-P-C4' energy: -63.649
flat angles P-C4'-P energy: -44.543
tors. eta vs tors. theta energy: -58.150
Dist. restrs. and SS energy: 4.312 (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: 2
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -783.664565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.664565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.271414 (E_RNA)
where:
Base-Base interactions energy: -567.948
where: short stacking energy: -216.719
Base-Backbone interact. energy: 1.678
local terms energy: -230.002248
where:
bonds (distance) C4'-P energy: -48.498
bonds (distance) P-C4' energy: -53.359
flat angles C4'-P-C4' energy: -44.613
flat angles P-C4'-P energy: -36.534
tors. eta vs tors. theta energy: -46.998
Dist. restrs. and SS energy: 12.607 (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: 8
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1221.778250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.778250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.231300 (E_RNA)
where:
Base-Base interactions energy: -863.087
where: short stacking energy: -352.274
Base-Backbone interact. energy: -0.461
local terms energy: -360.683992
where:
bonds (distance) C4'-P energy: -65.253
bonds (distance) P-C4' energy: -67.754
flat angles C4'-P-C4' energy: -72.618
flat angles P-C4'-P energy: -55.810
tors. eta vs tors. theta energy: -99.248
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -1196.880656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.880656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.466708 (E_RNA)
where:
Base-Base interactions energy: -840.405
where: short stacking energy: -345.961
Base-Backbone interact. energy: -2.268
local terms energy: -355.793479
where:
bonds (distance) C4'-P energy: -73.181
bonds (distance) P-C4' energy: -66.628
flat angles C4'-P-C4' energy: -73.292
flat angles P-C4'-P energy: -49.189
tors. eta vs tors. theta energy: -93.504
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -1139.740686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.740686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.831477 (E_RNA)
where:
Base-Base interactions energy: -811.843
where: short stacking energy: -328.103
Base-Backbone interact. energy: -0.287
local terms energy: -328.700817
where:
bonds (distance) C4'-P energy: -67.357
bonds (distance) P-C4' energy: -55.764
flat angles C4'-P-C4' energy: -64.510
flat angles P-C4'-P energy: -44.331
tors. eta vs tors. theta energy: -96.738
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -1080.690337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.690337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.323675 (E_RNA)
where:
Base-Base interactions energy: -773.434
where: short stacking energy: -314.972
Base-Backbone interact. energy: -0.862
local terms energy: -307.027439
where:
bonds (distance) C4'-P energy: -63.992
bonds (distance) P-C4' energy: -48.351
flat angles C4'-P-C4' energy: -56.027
flat angles P-C4'-P energy: -52.728
tors. eta vs tors. theta energy: -85.929
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: 182
Temperature: 1.157143
Total energy: -1043.631382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.631382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.295652 (E_RNA)
where:
Base-Base interactions energy: -738.616
where: short stacking energy: -316.142
Base-Backbone interact. energy: 1.901
local terms energy: -307.831994
where:
bonds (distance) C4'-P energy: -56.776
bonds (distance) P-C4' energy: -57.530
flat angles C4'-P-C4' energy: -64.879
flat angles P-C4'-P energy: -41.690
tors. eta vs tors. theta energy: -86.957
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -1033.019807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.019807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.634606 (E_RNA)
where:
Base-Base interactions energy: -728.427
where: short stacking energy: -307.979
Base-Backbone interact. energy: 0.094
local terms energy: -305.301203
where:
bonds (distance) C4'-P energy: -50.789
bonds (distance) P-C4' energy: -56.773
flat angles C4'-P-C4' energy: -65.613
flat angles P-C4'-P energy: -47.590
tors. eta vs tors. theta energy: -84.536
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: 6
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -917.464135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.464135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.288270 (E_RNA)
where:
Base-Base interactions energy: -655.151
where: short stacking energy: -265.321
Base-Backbone interact. energy: -0.944
local terms energy: -269.193267
where:
bonds (distance) C4'-P energy: -40.457
bonds (distance) P-C4' energy: -64.664
flat angles C4'-P-C4' energy: -60.258
flat angles P-C4'-P energy: -38.833
tors. eta vs tors. theta energy: -64.980
Dist. restrs. and SS energy: 7.824 (S_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: 182
Temperature: 1.350000
Total energy: -807.409228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.409228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.748980 (E_RNA)
where:
Base-Base interactions energy: -550.555
where: short stacking energy: -221.502
Base-Backbone interact. energy: -0.923
local terms energy: -266.270792
where:
bonds (distance) C4'-P energy: -58.676
bonds (distance) P-C4' energy: -61.430
flat angles C4'-P-C4' energy: -51.790
flat angles P-C4'-P energy: -41.191
tors. eta vs tors. theta energy: -53.185
Dist. restrs. and SS energy: 10.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1236.042545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.042545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.903342 (E_RNA)
where:
Base-Base interactions energy: -874.094
where: short stacking energy: -353.633
Base-Backbone interact. energy: -0.734
local terms energy: -364.076261
where:
bonds (distance) C4'-P energy: -66.928
bonds (distance) P-C4' energy: -66.356
flat angles C4'-P-C4' energy: -73.343
flat angles P-C4'-P energy: -56.080
tors. eta vs tors. theta energy: -101.369
Dist. restrs. and SS energy: 2.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -1194.789598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.789598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.496023 (E_RNA)
where:
Base-Base interactions energy: -843.438
where: short stacking energy: -345.384
Base-Backbone interact. energy: -1.430
local terms energy: -350.627524
where:
bonds (distance) C4'-P energy: -66.617
bonds (distance) P-C4' energy: -67.447
flat angles C4'-P-C4' energy: -75.464
flat angles P-C4'-P energy: -51.212
tors. eta vs tors. theta energy: -89.887
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: 3, replica: 5
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -1158.808247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.808247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.568666 (E_RNA)
where:
Base-Base interactions energy: -800.325
where: short stacking energy: -327.669
Base-Backbone interact. energy: -1.072
local terms energy: -358.170922
where:
bonds (distance) C4'-P energy: -60.093
bonds (distance) P-C4' energy: -71.181
flat angles C4'-P-C4' energy: -72.434
flat angles P-C4'-P energy: -56.956
tors. eta vs tors. theta energy: -97.507
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: 4, replica: 3
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -1086.072656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.072656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.887203 (E_RNA)
where:
Base-Base interactions energy: -763.952
where: short stacking energy: -318.536
Base-Backbone interact. energy: -2.234
local terms energy: -320.701042
where:
bonds (distance) C4'-P energy: -64.776
bonds (distance) P-C4' energy: -55.553
flat angles C4'-P-C4' energy: -65.173
flat angles P-C4'-P energy: -43.459
tors. eta vs tors. theta energy: -91.741
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: 5, replica: 4
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -1068.793870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.793870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.565893 (E_RNA)
where:
Base-Base interactions energy: -759.157
where: short stacking energy: -320.761
Base-Backbone interact. energy: 2.528
local terms energy: -312.936657
where:
bonds (distance) C4'-P energy: -55.284
bonds (distance) P-C4' energy: -55.752
flat angles C4'-P-C4' energy: -74.111
flat angles P-C4'-P energy: -39.846
tors. eta vs tors. theta energy: -87.944
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: 6, replica: 1
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -1031.719781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.719781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.283711 (E_RNA)
where:
Base-Base interactions energy: -732.354
where: short stacking energy: -296.980
Base-Backbone interact. energy: -0.655
local terms energy: -299.274416
where:
bonds (distance) C4'-P energy: -52.698
bonds (distance) P-C4' energy: -54.096
flat angles C4'-P-C4' energy: -70.728
flat angles P-C4'-P energy: -39.914
tors. eta vs tors. theta energy: -81.838
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: 7, replica: 6
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -925.192370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.192370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.069244 (E_RNA)
where:
Base-Base interactions energy: -654.871
where: short stacking energy: -273.291
Base-Backbone interact. energy: -1.586
local terms energy: -274.612101
where:
bonds (distance) C4'-P energy: -44.462
bonds (distance) P-C4' energy: -65.643
flat angles C4'-P-C4' energy: -55.509
flat angles P-C4'-P energy: -36.353
tors. eta vs tors. theta energy: -72.645
Dist. restrs. and SS energy: 5.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -757.449252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.449252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.864924 (E_RNA)
where:
Base-Base interactions energy: -533.223
where: short stacking energy: -219.486
Base-Backbone interact. energy: 0.243
local terms energy: -239.884947
where:
bonds (distance) C4'-P energy: -57.518
bonds (distance) P-C4' energy: -33.967
flat angles C4'-P-C4' energy: -61.556
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -62.666
Dist. restrs. and SS energy: 15.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1221.321396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.321396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.630051 (E_RNA)
where:
Base-Base interactions energy: -860.249
where: short stacking energy: -352.966
Base-Backbone interact. energy: -1.472
local terms energy: -361.909270
where:
bonds (distance) C4'-P energy: -70.160
bonds (distance) P-C4' energy: -60.492
flat angles C4'-P-C4' energy: -77.152
flat angles P-C4'-P energy: -55.077
tors. eta vs tors. theta energy: -99.028
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -1208.908411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.908411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.955121 (E_RNA)
where:
Base-Base interactions energy: -838.830
where: short stacking energy: -334.260
Base-Backbone interact. energy: -1.898
local terms energy: -369.227434
where:
bonds (distance) C4'-P energy: -73.162
bonds (distance) P-C4' energy: -66.745
flat angles C4'-P-C4' energy: -70.988
flat angles P-C4'-P energy: -59.451
tors. eta vs tors. theta energy: -98.882
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: 3, replica: 5
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -1175.959590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.959590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.449457 (E_RNA)
where:
Base-Base interactions energy: -851.261
where: short stacking energy: -356.819
Base-Backbone interact. energy: -1.751
local terms energy: -323.436966
where:
bonds (distance) C4'-P energy: -51.436
bonds (distance) P-C4' energy: -51.728
flat angles C4'-P-C4' energy: -79.511
flat angles P-C4'-P energy: -39.711
tors. eta vs tors. theta energy: -101.052
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: 4, replica: 3
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -1135.851107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.851107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.851265 (E_RNA)
where:
Base-Base interactions energy: -791.693
where: short stacking energy: -319.797
Base-Backbone interact. energy: -1.893
local terms energy: -343.265217
where:
bonds (distance) C4'-P energy: -62.698
bonds (distance) P-C4' energy: -68.511
flat angles C4'-P-C4' energy: -67.615
flat angles P-C4'-P energy: -47.259
tors. eta vs tors. theta energy: -97.183
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -1057.576814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.576814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.033774 (E_RNA)
where:
Base-Base interactions energy: -738.313
where: short stacking energy: -302.787
Base-Backbone interact. energy: -0.908
local terms energy: -318.812754
where:
bonds (distance) C4'-P energy: -66.173
bonds (distance) P-C4' energy: -64.275
flat angles C4'-P-C4' energy: -63.280
flat angles P-C4'-P energy: -39.231
tors. eta vs tors. theta energy: -85.854
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: 6, replica: 1
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -1017.687613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.687613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.560308 (E_RNA)
where:
Base-Base interactions energy: -740.754
where: short stacking energy: -304.549
Base-Backbone interact. energy: -1.672
local terms energy: -276.133622
where:
bonds (distance) C4'-P energy: -47.462
bonds (distance) P-C4' energy: -65.713
flat angles C4'-P-C4' energy: -58.920
flat angles P-C4'-P energy: -26.443
tors. eta vs tors. theta energy: -77.596
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -914.366380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.366380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.630596 (E_RNA)
where:
Base-Base interactions energy: -627.712
where: short stacking energy: -262.114
Base-Backbone interact. energy: -0.211
local terms energy: -292.707398
where:
bonds (distance) C4'-P energy: -54.427
bonds (distance) P-C4' energy: -61.640
flat angles C4'-P-C4' energy: -59.753
flat angles P-C4'-P energy: -48.391
tors. eta vs tors. theta energy: -68.497
Dist. restrs. and SS energy: 6.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -804.205603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.205603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.563486 (E_RNA)
where:
Base-Base interactions energy: -601.508
where: short stacking energy: -244.008
Base-Backbone interact. energy: -2.025
local terms energy: -217.030504
where:
bonds (distance) C4'-P energy: -44.203
bonds (distance) P-C4' energy: -41.731
flat angles C4'-P-C4' energy: -55.911
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -53.827
Dist. restrs. and SS energy: 16.358 (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: 8
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1214.745217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.745217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.847735 (E_RNA)
where:
Base-Base interactions energy: -871.104
where: short stacking energy: -350.852
Base-Backbone interact. energy: -0.460
local terms energy: -345.283892
where:
bonds (distance) C4'-P energy: -61.825
bonds (distance) P-C4' energy: -58.650
flat angles C4'-P-C4' energy: -75.236
flat angles P-C4'-P energy: -48.696
tors. eta vs tors. theta energy: -100.878
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -1213.559555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.559555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.942929 (E_RNA)
where:
Base-Base interactions energy: -877.323
where: short stacking energy: -344.833
Base-Backbone interact. energy: 0.033
local terms energy: -337.652365
where:
bonds (distance) C4'-P energy: -51.289
bonds (distance) P-C4' energy: -67.713
flat angles C4'-P-C4' energy: -76.871
flat angles P-C4'-P energy: -47.145
tors. eta vs tors. theta energy: -94.634
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: 3, replica: 5
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -1176.343465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.343465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.830720 (E_RNA)
where:
Base-Base interactions energy: -827.634
where: short stacking energy: -343.033
Base-Backbone interact. energy: -3.116
local terms energy: -346.080813
where:
bonds (distance) C4'-P energy: -67.148
bonds (distance) P-C4' energy: -63.720
flat angles C4'-P-C4' energy: -72.684
flat angles P-C4'-P energy: -48.254
tors. eta vs tors. theta energy: -94.275
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: 3
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -1112.310525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.310525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.827783 (E_RNA)
where:
Base-Base interactions energy: -797.295
where: short stacking energy: -332.503
Base-Backbone interact. energy: -0.809
local terms energy: -314.723620
where:
bonds (distance) C4'-P energy: -52.375
bonds (distance) P-C4' energy: -56.238
flat angles C4'-P-C4' energy: -72.819
flat angles P-C4'-P energy: -43.071
tors. eta vs tors. theta energy: -90.221
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: 5, replica: 4
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -1054.762891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.762891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.032270 (E_RNA)
where:
Base-Base interactions energy: -734.524
where: short stacking energy: -288.830
Base-Backbone interact. energy: 1.144
local terms energy: -322.651652
where:
bonds (distance) C4'-P energy: -58.428
bonds (distance) P-C4' energy: -62.542
flat angles C4'-P-C4' energy: -69.931
flat angles P-C4'-P energy: -48.090
tors. eta vs tors. theta energy: -83.661
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -1031.232511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.232511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.550840 (E_RNA)
where:
Base-Base interactions energy: -733.323
where: short stacking energy: -308.840
Base-Backbone interact. energy: 1.835
local terms energy: -302.062693
where:
bonds (distance) C4'-P energy: -52.441
bonds (distance) P-C4' energy: -52.460
flat angles C4'-P-C4' energy: -69.064
flat angles P-C4'-P energy: -42.381
tors. eta vs tors. theta energy: -85.717
Dist. restrs. and SS energy: 2.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -949.414134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.414134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.469042 (E_RNA)
where:
Base-Base interactions energy: -665.932
where: short stacking energy: -274.559
Base-Backbone interact. energy: -2.105
local terms energy: -286.432702
where:
bonds (distance) C4'-P energy: -52.075
bonds (distance) P-C4' energy: -60.142
flat angles C4'-P-C4' energy: -63.096
flat angles P-C4'-P energy: -35.897
tors. eta vs tors. theta energy: -75.222
Dist. restrs. and SS energy: 5.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -844.821465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.821465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.429010 (E_RNA)
where:
Base-Base interactions energy: -597.996
where: short stacking energy: -234.225
Base-Backbone interact. energy: -0.403
local terms energy: -258.030737
where:
bonds (distance) C4'-P energy: -63.856
bonds (distance) P-C4' energy: -58.509
flat angles C4'-P-C4' energy: -50.298
flat angles P-C4'-P energy: -27.292
tors. eta vs tors. theta energy: -58.076
Dist. restrs. and SS energy: 11.608 (S_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: 186
Temperature: 0.900000
Total energy: -1233.561948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.561948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.069685 (E_RNA)
where:
Base-Base interactions energy: -879.094
where: short stacking energy: -360.339
Base-Backbone interact. energy: -0.211
local terms energy: -354.765433
where:
bonds (distance) C4'-P energy: -65.731
bonds (distance) P-C4' energy: -57.820
flat angles C4'-P-C4' energy: -71.656
flat angles P-C4'-P energy: -56.143
tors. eta vs tors. theta energy: -103.416
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: 8
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -1213.781914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.781914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.657953 (E_RNA)
where:
Base-Base interactions energy: -877.276
where: short stacking energy: -348.386
Base-Backbone interact. energy: 0.360
local terms energy: -338.742479
where:
bonds (distance) C4'-P energy: -58.106
bonds (distance) P-C4' energy: -66.492
flat angles C4'-P-C4' energy: -67.235
flat angles P-C4'-P energy: -48.020
tors. eta vs tors. theta energy: -98.890
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -1174.845329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.845329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.446692 (E_RNA)
where:
Base-Base interactions energy: -822.327
where: short stacking energy: -340.964
Base-Backbone interact. energy: -0.334
local terms energy: -352.785271
where:
bonds (distance) C4'-P energy: -69.272
bonds (distance) P-C4' energy: -67.908
flat angles C4'-P-C4' energy: -67.580
flat angles P-C4'-P energy: -53.705
tors. eta vs tors. theta energy: -94.320
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: 3
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -1089.866716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.866716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.517381 (E_RNA)
where:
Base-Base interactions energy: -775.657
where: short stacking energy: -318.942
Base-Backbone interact. energy: -0.957
local terms energy: -313.903657
where:
bonds (distance) C4'-P energy: -55.645
bonds (distance) P-C4' energy: -63.438
flat angles C4'-P-C4' energy: -68.164
flat angles P-C4'-P energy: -39.323
tors. eta vs tors. theta energy: -87.333
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: 5, replica: 4
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -1060.832075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.832075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.196259 (E_RNA)
where:
Base-Base interactions energy: -762.796
where: short stacking energy: -295.578
Base-Backbone interact. energy: 1.805
local terms energy: -300.205418
where:
bonds (distance) C4'-P energy: -52.652
bonds (distance) P-C4' energy: -53.758
flat angles C4'-P-C4' energy: -68.730
flat angles P-C4'-P energy: -40.050
tors. eta vs tors. theta energy: -85.016
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: 1
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -1021.630192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.630192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.851479 (E_RNA)
where:
Base-Base interactions energy: -728.418
where: short stacking energy: -282.304
Base-Backbone interact. energy: -1.360
local terms energy: -294.073768
where:
bonds (distance) C4'-P energy: -52.830
bonds (distance) P-C4' energy: -51.217
flat angles C4'-P-C4' energy: -67.600
flat angles P-C4'-P energy: -33.748
tors. eta vs tors. theta energy: -88.679
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -930.601862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.601862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.238623 (E_RNA)
where:
Base-Base interactions energy: -649.943
where: short stacking energy: -266.139
Base-Backbone interact. energy: -0.649
local terms energy: -288.646338
where:
bonds (distance) C4'-P energy: -55.232
bonds (distance) P-C4' energy: -62.527
flat angles C4'-P-C4' energy: -67.203
flat angles P-C4'-P energy: -35.578
tors. eta vs tors. theta energy: -68.106
Dist. restrs. and SS energy: 8.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -851.929486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.929486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.967139 (E_RNA)
where:
Base-Base interactions energy: -610.253
where: short stacking energy: -245.473
Base-Backbone interact. energy: -0.861
local terms energy: -255.852811
where:
bonds (distance) C4'-P energy: -51.624
bonds (distance) P-C4' energy: -61.781
flat angles C4'-P-C4' energy: -51.879
flat angles P-C4'-P energy: -25.967
tors. eta vs tors. theta energy: -64.602
Dist. restrs. and SS energy: 15.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1259.049519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.049519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.575575 (E_RNA)
where:
Base-Base interactions energy: -884.408
where: short stacking energy: -360.402
Base-Backbone interact. energy: 0.456
local terms energy: -375.623580
where:
bonds (distance) C4'-P energy: -71.821
bonds (distance) P-C4' energy: -67.206
flat angles C4'-P-C4' energy: -79.490
flat angles P-C4'-P energy: -58.130
tors. eta vs tors. theta energy: -98.977
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: 2, replica: 8
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -1183.385786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.385786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.999941 (E_RNA)
where:
Base-Base interactions energy: -856.181
where: short stacking energy: -339.277
Base-Backbone interact. energy: -1.288
local terms energy: -328.530199
where:
bonds (distance) C4'-P energy: -65.055
bonds (distance) P-C4' energy: -58.871
flat angles C4'-P-C4' energy: -66.715
flat angles P-C4'-P energy: -40.917
tors. eta vs tors. theta energy: -96.971
Dist. restrs. and SS energy: 2.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -1168.166329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.166329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.218953 (E_RNA)
where:
Base-Base interactions energy: -803.790
where: short stacking energy: -339.350
Base-Backbone interact. energy: -0.953
local terms energy: -364.476242
where:
bonds (distance) C4'-P energy: -59.622
bonds (distance) P-C4' energy: -67.407
flat angles C4'-P-C4' energy: -80.080
flat angles P-C4'-P energy: -55.998
tors. eta vs tors. theta energy: -101.370
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: 4, replica: 3
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -1099.151692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.151692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.687467 (E_RNA)
where:
Base-Base interactions energy: -783.799
where: short stacking energy: -321.370
Base-Backbone interact. energy: -1.507
local terms energy: -314.381809
where:
bonds (distance) C4'-P energy: -53.061
bonds (distance) P-C4' energy: -51.422
flat angles C4'-P-C4' energy: -65.236
flat angles P-C4'-P energy: -53.595
tors. eta vs tors. theta energy: -91.067
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: 5, replica: 4
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -1029.254679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.254679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.904939 (E_RNA)
where:
Base-Base interactions energy: -724.457
where: short stacking energy: -286.646
Base-Backbone interact. energy: 4.913
local terms energy: -310.361045
where:
bonds (distance) C4'-P energy: -49.539
bonds (distance) P-C4' energy: -62.935
flat angles C4'-P-C4' energy: -73.758
flat angles P-C4'-P energy: -43.046
tors. eta vs tors. theta energy: -81.084
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: 1
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -1022.848283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.848283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.237567 (E_RNA)
where:
Base-Base interactions energy: -709.600
where: short stacking energy: -293.092
Base-Backbone interact. energy: -0.321
local terms energy: -315.316096
where:
bonds (distance) C4'-P energy: -68.369
bonds (distance) P-C4' energy: -54.639
flat angles C4'-P-C4' energy: -70.327
flat angles P-C4'-P energy: -42.716
tors. eta vs tors. theta energy: -79.265
Dist. restrs. and SS energy: 2.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -925.679550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.679550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.932030 (E_RNA)
where:
Base-Base interactions energy: -661.766
where: short stacking energy: -261.335
Base-Backbone interact. energy: -1.064
local terms energy: -267.101548
where:
bonds (distance) C4'-P energy: -56.622
bonds (distance) P-C4' energy: -60.453
flat angles C4'-P-C4' energy: -61.366
flat angles P-C4'-P energy: -33.694
tors. eta vs tors. theta energy: -54.967
Dist. restrs. and SS energy: 4.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -840.852754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.852754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.871514 (E_RNA)
where:
Base-Base interactions energy: -596.277
where: short stacking energy: -241.661
Base-Backbone interact. energy: -0.202
local terms energy: -262.392613
where:
bonds (distance) C4'-P energy: -50.168
bonds (distance) P-C4' energy: -47.683
flat angles C4'-P-C4' energy: -61.314
flat angles P-C4'-P energy: -35.898
tors. eta vs tors. theta energy: -67.329
Dist. restrs. and SS energy: 18.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -1244.332728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.332728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.150228 (E_RNA)
where:
Base-Base interactions energy: -877.574
where: short stacking energy: -352.905
Base-Backbone interact. energy: -0.460
local terms energy: -367.117034
where:
bonds (distance) C4'-P energy: -58.433
bonds (distance) P-C4' energy: -77.638
flat angles C4'-P-C4' energy: -79.811
flat angles P-C4'-P energy: -57.171
tors. eta vs tors. theta energy: -94.065
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: 2, replica: 8
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -1192.631767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.631767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.846402 (E_RNA)
where:
Base-Base interactions energy: -850.449
where: short stacking energy: -333.839
Base-Backbone interact. energy: -1.956
local terms energy: -342.440701
where:
bonds (distance) C4'-P energy: -62.365
bonds (distance) P-C4' energy: -63.085
flat angles C4'-P-C4' energy: -73.029
flat angles P-C4'-P energy: -46.852
tors. eta vs tors. theta energy: -97.110
Dist. restrs. and SS energy: 2.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -1137.204049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.204049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.226443 (E_RNA)
where:
Base-Base interactions energy: -789.676
where: short stacking energy: -328.843
Base-Backbone interact. energy: -1.034
local terms energy: -347.516174
where:
bonds (distance) C4'-P energy: -59.910
bonds (distance) P-C4' energy: -66.024
flat angles C4'-P-C4' energy: -72.963
flat angles P-C4'-P energy: -49.020
tors. eta vs tors. theta energy: -99.600
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: 4, replica: 3
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -1094.723749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.723749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.137527 (E_RNA)
where:
Base-Base interactions energy: -774.689
where: short stacking energy: -336.728
Base-Backbone interact. energy: 3.584
local terms energy: -324.032155
where:
bonds (distance) C4'-P energy: -63.639
bonds (distance) P-C4' energy: -61.006
flat angles C4'-P-C4' energy: -64.781
flat angles P-C4'-P energy: -41.087
tors. eta vs tors. theta energy: -93.519
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: 5, replica: 4
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -1072.596468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.596468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.536863 (E_RNA)
where:
Base-Base interactions energy: -745.265
where: short stacking energy: -304.950
Base-Backbone interact. energy: -0.996
local terms energy: -327.275703
where:
bonds (distance) C4'-P energy: -56.383
bonds (distance) P-C4' energy: -67.184
flat angles C4'-P-C4' energy: -72.239
flat angles P-C4'-P energy: -47.238
tors. eta vs tors. theta energy: -84.232
Dist. restrs. and SS energy: 0.940 (S_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: 188
Temperature: 1.221429
Total energy: -1011.793796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.793796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.497168 (E_RNA)
where:
Base-Base interactions energy: -731.131
where: short stacking energy: -296.697
Base-Backbone interact. energy: -0.505
local terms energy: -282.860722
where:
bonds (distance) C4'-P energy: -53.586
bonds (distance) P-C4' energy: -56.146
flat angles C4'-P-C4' energy: -61.481
flat angles P-C4'-P energy: -26.634
tors. eta vs tors. theta energy: -85.013
Dist. restrs. and SS energy: 2.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -938.526423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.526423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.569133 (E_RNA)
where:
Base-Base interactions energy: -649.540
where: short stacking energy: -252.400
Base-Backbone interact. energy: -0.763
local terms energy: -294.266839
where:
bonds (distance) C4'-P energy: -52.020
bonds (distance) P-C4' energy: -68.971
flat angles C4'-P-C4' energy: -61.038
flat angles P-C4'-P energy: -42.214
tors. eta vs tors. theta energy: -70.025
Dist. restrs. and SS energy: 6.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -840.193699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.193699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.249038 (E_RNA)
where:
Base-Base interactions energy: -604.365
where: short stacking energy: -238.318
Base-Backbone interact. energy: 2.787
local terms energy: -250.670991
where:
bonds (distance) C4'-P energy: -56.829
bonds (distance) P-C4' energy: -56.449
flat angles C4'-P-C4' energy: -54.651
flat angles P-C4'-P energy: -21.637
tors. eta vs tors. theta energy: -61.106
Dist. restrs. and SS energy: 12.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1236.413482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.413482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.163613 (E_RNA)
where:
Base-Base interactions energy: -860.009
where: short stacking energy: -350.632
Base-Backbone interact. energy: -0.942
local terms energy: -376.212567
where:
bonds (distance) C4'-P energy: -74.868
bonds (distance) P-C4' energy: -66.739
flat angles C4'-P-C4' energy: -83.281
flat angles P-C4'-P energy: -54.265
tors. eta vs tors. theta energy: -97.060
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: 2, replica: 8
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -1205.323281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.323281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.607377 (E_RNA)
where:
Base-Base interactions energy: -852.027
where: short stacking energy: -331.067
Base-Backbone interact. energy: -1.422
local terms energy: -355.158296
where:
bonds (distance) C4'-P energy: -63.021
bonds (distance) P-C4' energy: -68.716
flat angles C4'-P-C4' energy: -71.270
flat angles P-C4'-P energy: -50.465
tors. eta vs tors. theta energy: -101.687
Dist. restrs. and SS energy: 3.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -1140.218859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.218859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.762670 (E_RNA)
where:
Base-Base interactions energy: -805.904
where: short stacking energy: -359.233
Base-Backbone interact. energy: -1.098
local terms energy: -333.760746
where:
bonds (distance) C4'-P energy: -50.615
bonds (distance) P-C4' energy: -66.012
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -45.734
tors. eta vs tors. theta energy: -97.977
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: 4, replica: 3
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -1095.359194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.359194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.913005 (E_RNA)
where:
Base-Base interactions energy: -764.564
where: short stacking energy: -321.837
Base-Backbone interact. energy: -1.470
local terms energy: -329.879836
where:
bonds (distance) C4'-P energy: -64.572
bonds (distance) P-C4' energy: -61.443
flat angles C4'-P-C4' energy: -70.138
flat angles P-C4'-P energy: -47.861
tors. eta vs tors. theta energy: -85.866
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: 4
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -1067.879721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.879721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.684066 (E_RNA)
where:
Base-Base interactions energy: -752.921
where: short stacking energy: -299.477
Base-Backbone interact. energy: -1.258
local terms energy: -314.505055
where:
bonds (distance) C4'-P energy: -59.314
bonds (distance) P-C4' energy: -51.406
flat angles C4'-P-C4' energy: -71.680
flat angles P-C4'-P energy: -47.379
tors. eta vs tors. theta energy: -84.726
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: 6, replica: 1
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -1005.140002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.140002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.219363 (E_RNA)
where:
Base-Base interactions energy: -715.516
where: short stacking energy: -288.700
Base-Backbone interact. energy: -0.843
local terms energy: -292.860629
where:
bonds (distance) C4'-P energy: -50.154
bonds (distance) P-C4' energy: -59.809
flat angles C4'-P-C4' energy: -56.274
flat angles P-C4'-P energy: -39.999
tors. eta vs tors. theta energy: -86.625
Dist. restrs. and SS energy: 4.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -954.437254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.437254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.916010 (E_RNA)
where:
Base-Base interactions energy: -661.243
where: short stacking energy: -264.764
Base-Backbone interact. energy: 0.222
local terms energy: -299.894180
where:
bonds (distance) C4'-P energy: -65.031
bonds (distance) P-C4' energy: -53.510
flat angles C4'-P-C4' energy: -69.981
flat angles P-C4'-P energy: -42.055
tors. eta vs tors. theta energy: -69.317
Dist. restrs. and SS energy: 6.479 (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: 2
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -841.382546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.382546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.634780 (E_RNA)
where:
Base-Base interactions energy: -599.848
where: short stacking energy: -231.573
Base-Backbone interact. energy: -0.673
local terms energy: -256.113705
where:
bonds (distance) C4'-P energy: -60.301
bonds (distance) P-C4' energy: -47.341
flat angles C4'-P-C4' energy: -66.222
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -60.014
Dist. restrs. and SS energy: 15.252 (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: 7
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1239.900756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.900756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.579367 (E_RNA)
where:
Base-Base interactions energy: -878.789
where: short stacking energy: -353.280
Base-Backbone interact. energy: -0.565
local terms energy: -361.225402
where:
bonds (distance) C4'-P energy: -62.295
bonds (distance) P-C4' energy: -71.593
flat angles C4'-P-C4' energy: -75.097
flat angles P-C4'-P energy: -52.733
tors. eta vs tors. theta energy: -99.507
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: 2, replica: 8
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -1204.304022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.304022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.294735 (E_RNA)
where:
Base-Base interactions energy: -863.382
where: short stacking energy: -345.675
Base-Backbone interact. energy: -1.340
local terms energy: -341.572900
where:
bonds (distance) C4'-P energy: -58.378
bonds (distance) P-C4' energy: -58.197
flat angles C4'-P-C4' energy: -71.029
flat angles P-C4'-P energy: -56.407
tors. eta vs tors. theta energy: -97.562
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -1139.546036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.546036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.070967 (E_RNA)
where:
Base-Base interactions energy: -794.854
where: short stacking energy: -345.933
Base-Backbone interact. energy: -1.962
local terms energy: -344.255370
where:
bonds (distance) C4'-P energy: -55.012
bonds (distance) P-C4' energy: -69.902
flat angles C4'-P-C4' energy: -68.489
flat angles P-C4'-P energy: -52.022
tors. eta vs tors. theta energy: -98.831
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -1074.240658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.240658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.038334 (E_RNA)
where:
Base-Base interactions energy: -758.499
where: short stacking energy: -313.980
Base-Backbone interact. energy: -0.150
local terms energy: -316.388581
where:
bonds (distance) C4'-P energy: -48.936
bonds (distance) P-C4' energy: -65.860
flat angles C4'-P-C4' energy: -71.874
flat angles P-C4'-P energy: -45.168
tors. eta vs tors. theta energy: -84.552
Dist. restrs. and SS energy: 0.798 (S_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: 190
Temperature: 1.157143
Total energy: -1058.416851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.416851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.404684 (E_RNA)
where:
Base-Base interactions energy: -750.586
where: short stacking energy: -299.368
Base-Backbone interact. energy: 1.053
local terms energy: -310.228625
where:
bonds (distance) C4'-P energy: -60.278
bonds (distance) P-C4' energy: -52.441
flat angles C4'-P-C4' energy: -71.126
flat angles P-C4'-P energy: -44.639
tors. eta vs tors. theta energy: -81.745
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -1013.171198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.171198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.768135 (E_RNA)
where:
Base-Base interactions energy: -712.228
where: short stacking energy: -288.509
Base-Backbone interact. energy: -0.980
local terms energy: -300.559687
where:
bonds (distance) C4'-P energy: -55.649
bonds (distance) P-C4' energy: -54.474
flat angles C4'-P-C4' energy: -58.625
flat angles P-C4'-P energy: -46.473
tors. eta vs tors. theta energy: -85.339
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: 7, replica: 6
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -925.726998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.726998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.374782 (E_RNA)
where:
Base-Base interactions energy: -658.416
where: short stacking energy: -265.260
Base-Backbone interact. energy: 0.079
local terms energy: -277.037556
where:
bonds (distance) C4'-P energy: -63.155
bonds (distance) P-C4' energy: -46.941
flat angles C4'-P-C4' energy: -58.849
flat angles P-C4'-P energy: -38.071
tors. eta vs tors. theta energy: -70.022
Dist. restrs. and SS energy: 9.648 (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: 2
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -813.519369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.519369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.907370 (E_RNA)
where:
Base-Base interactions energy: -591.904
where: short stacking energy: -233.489
Base-Backbone interact. energy: -0.440
local terms energy: -239.563397
where:
bonds (distance) C4'-P energy: -49.726
bonds (distance) P-C4' energy: -39.492
flat angles C4'-P-C4' energy: -61.163
flat angles P-C4'-P energy: -30.813
tors. eta vs tors. theta energy: -58.369
Dist. restrs. and SS energy: 18.388 (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: 7
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1230.452758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.452758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.045455 (E_RNA)
where:
Base-Base interactions energy: -859.740
where: short stacking energy: -353.588
Base-Backbone interact. energy: -0.981
local terms energy: -370.324842
where:
bonds (distance) C4'-P energy: -65.445
bonds (distance) P-C4' energy: -67.894
flat angles C4'-P-C4' energy: -83.984
flat angles P-C4'-P energy: -54.535
tors. eta vs tors. theta energy: -98.467
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: 191
Temperature: 0.964286
Total energy: -1217.594498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.594498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.438638 (E_RNA)
where:
Base-Base interactions energy: -867.615
where: short stacking energy: -341.318
Base-Backbone interact. energy: -0.255
local terms energy: -352.568597
where:
bonds (distance) C4'-P energy: -72.179
bonds (distance) P-C4' energy: -52.374
flat angles C4'-P-C4' energy: -76.398
flat angles P-C4'-P energy: -53.179
tors. eta vs tors. theta energy: -98.438
Dist. restrs. and SS energy: 2.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -1122.550917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.550917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.786958 (E_RNA)
where:
Base-Base interactions energy: -789.893
where: short stacking energy: -347.423
Base-Backbone interact. energy: -1.303
local terms energy: -332.590936
where:
bonds (distance) C4'-P energy: -62.750
bonds (distance) P-C4' energy: -55.142
flat angles C4'-P-C4' energy: -72.311
flat angles P-C4'-P energy: -47.753
tors. eta vs tors. theta energy: -94.636
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -1117.195344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.195344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.092250 (E_RNA)
where:
Base-Base interactions energy: -782.710
where: short stacking energy: -317.302
Base-Backbone interact. energy: -0.970
local terms energy: -334.411855
where:
bonds (distance) C4'-P energy: -67.397
bonds (distance) P-C4' energy: -55.586
flat angles C4'-P-C4' energy: -71.912
flat angles P-C4'-P energy: -46.343
tors. eta vs tors. theta energy: -93.175
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -1064.051856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.051856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.875953 (E_RNA)
where:
Base-Base interactions energy: -760.714
where: short stacking energy: -314.006
Base-Backbone interact. energy: 1.491
local terms energy: -305.652448
where:
bonds (distance) C4'-P energy: -62.861
bonds (distance) P-C4' energy: -39.306
flat angles C4'-P-C4' energy: -68.514
flat angles P-C4'-P energy: -45.069
tors. eta vs tors. theta energy: -89.901
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: 4
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -1035.705842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.705842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.396914 (E_RNA)
where:
Base-Base interactions energy: -727.382
where: short stacking energy: -280.112
Base-Backbone interact. energy: -0.634
local terms energy: -308.380230
where:
bonds (distance) C4'-P energy: -61.692
bonds (distance) P-C4' energy: -59.678
flat angles C4'-P-C4' energy: -68.936
flat angles P-C4'-P energy: -33.200
tors. eta vs tors. theta energy: -84.874
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: 7, replica: 6
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -915.684940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.684940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.300138 (E_RNA)
where:
Base-Base interactions energy: -655.519
where: short stacking energy: -267.179
Base-Backbone interact. energy: -0.658
local terms energy: -265.124045
where:
bonds (distance) C4'-P energy: -44.169
bonds (distance) P-C4' energy: -57.614
flat angles C4'-P-C4' energy: -60.767
flat angles P-C4'-P energy: -37.251
tors. eta vs tors. theta energy: -65.322
Dist. restrs. and SS energy: 5.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -828.896472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.896472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.073186 (E_RNA)
where:
Base-Base interactions energy: -593.995
where: short stacking energy: -238.576
Base-Backbone interact. energy: -2.541
local terms energy: -244.536691
where:
bonds (distance) C4'-P energy: -59.026
bonds (distance) P-C4' energy: -52.596
flat angles C4'-P-C4' energy: -46.541
flat angles P-C4'-P energy: -25.722
tors. eta vs tors. theta energy: -60.651
Dist. restrs. and SS energy: 12.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1229.826514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.826514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.810692 (E_RNA)
where:
Base-Base interactions energy: -854.714
where: short stacking energy: -353.805
Base-Backbone interact. energy: 0.124
local terms energy: -376.220924
where:
bonds (distance) C4'-P energy: -62.751
bonds (distance) P-C4' energy: -77.103
flat angles C4'-P-C4' energy: -81.017
flat angles P-C4'-P energy: -58.152
tors. eta vs tors. theta energy: -97.199
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -1189.915193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.915193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.018873 (E_RNA)
where:
Base-Base interactions energy: -835.734
where: short stacking energy: -327.246
Base-Backbone interact. energy: -1.223
local terms energy: -356.062398
where:
bonds (distance) C4'-P energy: -68.732
bonds (distance) P-C4' energy: -70.893
flat angles C4'-P-C4' energy: -76.945
flat angles P-C4'-P energy: -45.150
tors. eta vs tors. theta energy: -94.343
Dist. restrs. and SS energy: 3.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -1155.615763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.615763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.887045 (E_RNA)
where:
Base-Base interactions energy: -810.628
where: short stacking energy: -326.825
Base-Backbone interact. energy: -2.418
local terms energy: -343.296670
where:
bonds (distance) C4'-P energy: -59.808
bonds (distance) P-C4' energy: -71.488
flat angles C4'-P-C4' energy: -73.117
flat angles P-C4'-P energy: -42.706
tors. eta vs tors. theta energy: -96.178
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -1112.453628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.453628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.627717 (E_RNA)
where:
Base-Base interactions energy: -776.068
where: short stacking energy: -325.869
Base-Backbone interact. energy: -0.958
local terms energy: -336.601997
where:
bonds (distance) C4'-P energy: -64.212
bonds (distance) P-C4' energy: -64.665
flat angles C4'-P-C4' energy: -64.294
flat angles P-C4'-P energy: -37.216
tors. eta vs tors. theta energy: -106.215
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: 5, replica: 3
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -1088.380724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.380724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.037436 (E_RNA)
where:
Base-Base interactions energy: -758.657
where: short stacking energy: -309.765
Base-Backbone interact. energy: -1.806
local terms energy: -328.574862
where:
bonds (distance) C4'-P energy: -62.947
bonds (distance) P-C4' energy: -63.875
flat angles C4'-P-C4' energy: -68.552
flat angles P-C4'-P energy: -49.353
tors. eta vs tors. theta energy: -83.848
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: 4
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -1026.303903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.303903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.579563 (E_RNA)
where:
Base-Base interactions energy: -719.223
where: short stacking energy: -281.594
Base-Backbone interact. energy: 1.673
local terms energy: -310.029275
where:
bonds (distance) C4'-P energy: -48.145
bonds (distance) P-C4' energy: -60.137
flat angles C4'-P-C4' energy: -66.142
flat angles P-C4'-P energy: -50.041
tors. eta vs tors. theta energy: -85.564
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -908.851693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.851693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.255854 (E_RNA)
where:
Base-Base interactions energy: -662.162
where: short stacking energy: -250.397
Base-Backbone interact. energy: 2.355
local terms energy: -253.448311
where:
bonds (distance) C4'-P energy: -53.253
bonds (distance) P-C4' energy: -46.910
flat angles C4'-P-C4' energy: -55.344
flat angles P-C4'-P energy: -31.810
tors. eta vs tors. theta energy: -66.130
Dist. restrs. and SS energy: 4.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -837.306637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.306637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.704098 (E_RNA)
where:
Base-Base interactions energy: -602.486
where: short stacking energy: -242.757
Base-Backbone interact. energy: -1.103
local terms energy: -242.114937
where:
bonds (distance) C4'-P energy: -49.128
bonds (distance) P-C4' energy: -39.197
flat angles C4'-P-C4' energy: -62.307
flat angles P-C4'-P energy: -31.459
tors. eta vs tors. theta energy: -60.023
Dist. restrs. and SS energy: 8.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1242.527488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.527488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.932688 (E_RNA)
where:
Base-Base interactions energy: -865.133
where: short stacking energy: -352.571
Base-Backbone interact. energy: -0.311
local terms energy: -377.489311
where:
bonds (distance) C4'-P energy: -64.867
bonds (distance) P-C4' energy: -65.640
flat angles C4'-P-C4' energy: -80.024
flat angles P-C4'-P energy: -62.239
tors. eta vs tors. theta energy: -104.720
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: 8
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -1207.051457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.051457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.422503 (E_RNA)
where:
Base-Base interactions energy: -868.667
where: short stacking energy: -334.221
Base-Backbone interact. energy: -0.882
local terms energy: -339.873919
where:
bonds (distance) C4'-P energy: -64.061
bonds (distance) P-C4' energy: -62.100
flat angles C4'-P-C4' energy: -65.239
flat angles P-C4'-P energy: -52.354
tors. eta vs tors. theta energy: -96.120
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -1129.635318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.635318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.562040 (E_RNA)
where:
Base-Base interactions energy: -799.280
where: short stacking energy: -326.311
Base-Backbone interact. energy: -0.616
local terms energy: -331.060195
where:
bonds (distance) C4'-P energy: -59.237
bonds (distance) P-C4' energy: -62.112
flat angles C4'-P-C4' energy: -66.591
flat angles P-C4'-P energy: -54.228
tors. eta vs tors. theta energy: -88.892
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -1120.215566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.215566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.816383 (E_RNA)
where:
Base-Base interactions energy: -787.834
where: short stacking energy: -336.659
Base-Backbone interact. energy: 0.146
local terms energy: -334.128994
where:
bonds (distance) C4'-P energy: -58.630
bonds (distance) P-C4' energy: -57.681
flat angles C4'-P-C4' energy: -66.635
flat angles P-C4'-P energy: -47.745
tors. eta vs tors. theta energy: -103.438
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -1061.305848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.305848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.528029 (E_RNA)
where:
Base-Base interactions energy: -741.916
where: short stacking energy: -302.242
Base-Backbone interact. energy: -3.014
local terms energy: -317.597180
where:
bonds (distance) C4'-P energy: -56.456
bonds (distance) P-C4' energy: -54.046
flat angles C4'-P-C4' energy: -80.069
flat angles P-C4'-P energy: -51.526
tors. eta vs tors. theta energy: -75.500
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -1060.031302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.031302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.421708 (E_RNA)
where:
Base-Base interactions energy: -743.195
where: short stacking energy: -293.710
Base-Backbone interact. energy: -1.129
local terms energy: -317.097680
where:
bonds (distance) C4'-P energy: -47.936
bonds (distance) P-C4' energy: -58.483
flat angles C4'-P-C4' energy: -73.293
flat angles P-C4'-P energy: -44.022
tors. eta vs tors. theta energy: -93.363
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -944.173911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.173911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.282839 (E_RNA)
where:
Base-Base interactions energy: -683.308
where: short stacking energy: -260.663
Base-Backbone interact. energy: 3.712
local terms energy: -268.687095
where:
bonds (distance) C4'-P energy: -45.251
bonds (distance) P-C4' energy: -58.193
flat angles C4'-P-C4' energy: -59.626
flat angles P-C4'-P energy: -41.243
tors. eta vs tors. theta energy: -64.375
Dist. restrs. and SS energy: 4.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -829.163891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.163891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.262257 (E_RNA)
where:
Base-Base interactions energy: -589.849
where: short stacking energy: -234.569
Base-Backbone interact. energy: 4.573
local terms energy: -261.985929
where:
bonds (distance) C4'-P energy: -61.229
bonds (distance) P-C4' energy: -56.361
flat angles C4'-P-C4' energy: -61.144
flat angles P-C4'-P energy: -30.182
tors. eta vs tors. theta energy: -53.071
Dist. restrs. and SS energy: 18.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -1215.906550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.906550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.551281 (E_RNA)
where:
Base-Base interactions energy: -873.145
where: short stacking energy: -338.047
Base-Backbone interact. energy: -2.067
local terms energy: -342.339747
where:
bonds (distance) C4'-P energy: -66.670
bonds (distance) P-C4' energy: -58.180
flat angles C4'-P-C4' energy: -68.861
flat angles P-C4'-P energy: -53.613
tors. eta vs tors. theta energy: -95.015
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -1214.735694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.735694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.276275 (E_RNA)
where:
Base-Base interactions energy: -861.872
where: short stacking energy: -368.850
Base-Backbone interact. energy: 2.829
local terms energy: -356.232581
where:
bonds (distance) C4'-P energy: -69.736
bonds (distance) P-C4' energy: -62.393
flat angles C4'-P-C4' energy: -76.243
flat angles P-C4'-P energy: -56.779
tors. eta vs tors. theta energy: -91.083
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: 3, replica: 5
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -1152.539645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.539645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.384612 (E_RNA)
where:
Base-Base interactions energy: -795.641
where: short stacking energy: -337.898
Base-Backbone interact. energy: -1.556
local terms energy: -356.188239
where:
bonds (distance) C4'-P energy: -61.814
bonds (distance) P-C4' energy: -65.610
flat angles C4'-P-C4' energy: -77.018
flat angles P-C4'-P energy: -55.935
tors. eta vs tors. theta energy: -95.811
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: 4, replica: 1
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -1103.937216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.937216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.357261 (E_RNA)
where:
Base-Base interactions energy: -797.403
where: short stacking energy: -319.212
Base-Backbone interact. energy: 0.610
local terms energy: -307.563537
where:
bonds (distance) C4'-P energy: -51.823
bonds (distance) P-C4' energy: -69.634
flat angles C4'-P-C4' energy: -59.055
flat angles P-C4'-P energy: -43.701
tors. eta vs tors. theta energy: -83.351
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: 5, replica: 3
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -1074.043615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.043615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.668012 (E_RNA)
where:
Base-Base interactions energy: -765.235
where: short stacking energy: -311.453
Base-Backbone interact. energy: -0.608
local terms energy: -308.825048
where:
bonds (distance) C4'-P energy: -61.202
bonds (distance) P-C4' energy: -58.857
flat angles C4'-P-C4' energy: -70.337
flat angles P-C4'-P energy: -41.165
tors. eta vs tors. theta energy: -77.265
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: 4
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -1050.321347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.321347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.974236 (E_RNA)
where:
Base-Base interactions energy: -744.749
where: short stacking energy: -314.086
Base-Backbone interact. energy: 0.615
local terms energy: -306.840179
where:
bonds (distance) C4'-P energy: -52.637
bonds (distance) P-C4' energy: -64.025
flat angles C4'-P-C4' energy: -66.489
flat angles P-C4'-P energy: -34.334
tors. eta vs tors. theta energy: -89.355
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: 7, replica: 6
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -926.924551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.924551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.666274 (E_RNA)
where:
Base-Base interactions energy: -652.775
where: short stacking energy: -254.021
Base-Backbone interact. energy: 5.759
local terms energy: -285.650377
where:
bonds (distance) C4'-P energy: -44.222
bonds (distance) P-C4' energy: -66.542
flat angles C4'-P-C4' energy: -64.733
flat angles P-C4'-P energy: -39.383
tors. eta vs tors. theta energy: -70.769
Dist. restrs. and SS energy: 5.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -818.352083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.352083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.299172 (E_RNA)
where:
Base-Base interactions energy: -588.203
where: short stacking energy: -238.996
Base-Backbone interact. energy: -0.728
local terms energy: -247.368244
where:
bonds (distance) C4'-P energy: -44.887
bonds (distance) P-C4' energy: -61.506
flat angles C4'-P-C4' energy: -45.592
flat angles P-C4'-P energy: -35.251
tors. eta vs tors. theta energy: -60.133
Dist. restrs. and SS energy: 17.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1214.216940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.216940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.328382 (E_RNA)
where:
Base-Base interactions energy: -879.293
where: short stacking energy: -351.441
Base-Backbone interact. energy: 0.080
local terms energy: -337.114781
where:
bonds (distance) C4'-P energy: -67.681
bonds (distance) P-C4' energy: -62.196
flat angles C4'-P-C4' energy: -76.433
flat angles P-C4'-P energy: -36.378
tors. eta vs tors. theta energy: -94.428
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 195
Temperature: 0.964286
Total energy: -1221.422158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.422158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.192639 (E_RNA)
where:
Base-Base interactions energy: -867.973
where: short stacking energy: -361.098
Base-Backbone interact. energy: -1.906
local terms energy: -352.314535
where:
bonds (distance) C4'-P energy: -62.105
bonds (distance) P-C4' energy: -69.100
flat angles C4'-P-C4' energy: -74.276
flat angles P-C4'-P energy: -49.453
tors. eta vs tors. theta energy: -97.381
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: 3, replica: 5
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -1157.959224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.959224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.694504 (E_RNA)
where:
Base-Base interactions energy: -810.278
where: short stacking energy: -340.235
Base-Backbone interact. energy: -0.064
local terms energy: -349.352619
where:
bonds (distance) C4'-P energy: -63.245
bonds (distance) P-C4' energy: -60.661
flat angles C4'-P-C4' energy: -79.187
flat angles P-C4'-P energy: -53.593
tors. eta vs tors. theta energy: -92.667
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -1104.312698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.312698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.396391 (E_RNA)
where:
Base-Base interactions energy: -791.899
where: short stacking energy: -326.899
Base-Backbone interact. energy: -0.831
local terms energy: -312.948735
where:
bonds (distance) C4'-P energy: -56.813
bonds (distance) P-C4' energy: -61.904
flat angles C4'-P-C4' energy: -63.070
flat angles P-C4'-P energy: -44.610
tors. eta vs tors. theta energy: -86.552
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -1066.037273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.037273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.318019 (E_RNA)
where:
Base-Base interactions energy: -750.043
where: short stacking energy: -312.008
Base-Backbone interact. energy: 0.527
local terms energy: -317.802312
where:
bonds (distance) C4'-P energy: -56.828
bonds (distance) P-C4' energy: -59.368
flat angles C4'-P-C4' energy: -73.389
flat angles P-C4'-P energy: -46.756
tors. eta vs tors. theta energy: -81.461
Dist. restrs. and SS energy: 1.281 (S_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: 195
Temperature: 1.221429
Total energy: -1078.101468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.101468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.879349 (E_RNA)
where:
Base-Base interactions energy: -768.771
where: short stacking energy: -321.824
Base-Backbone interact. energy: -0.531
local terms energy: -310.576986
where:
bonds (distance) C4'-P energy: -62.239
bonds (distance) P-C4' energy: -48.676
flat angles C4'-P-C4' energy: -72.130
flat angles P-C4'-P energy: -39.013
tors. eta vs tors. theta energy: -88.519
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -928.890225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.890225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.112477 (E_RNA)
where:
Base-Base interactions energy: -670.078
where: short stacking energy: -256.973
Base-Backbone interact. energy: -0.889
local terms energy: -265.145845
where:
bonds (distance) C4'-P energy: -32.918
bonds (distance) P-C4' energy: -49.555
flat angles C4'-P-C4' energy: -69.428
flat angles P-C4'-P energy: -47.795
tors. eta vs tors. theta energy: -65.450
Dist. restrs. and SS energy: 7.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -809.603150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.603150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.139759 (E_RNA)
where:
Base-Base interactions energy: -581.411
where: short stacking energy: -252.323
Base-Backbone interact. energy: -1.628
local terms energy: -248.101034
where:
bonds (distance) C4'-P energy: -50.044
bonds (distance) P-C4' energy: -47.643
flat angles C4'-P-C4' energy: -66.700
flat angles P-C4'-P energy: -26.540
tors. eta vs tors. theta energy: -57.174
Dist. restrs. and SS energy: 21.537 (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: 8
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -1237.640841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.640841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.328777 (E_RNA)
where:
Base-Base interactions energy: -881.447
where: short stacking energy: -343.916
Base-Backbone interact. energy: -0.606
local terms energy: -359.276334
where:
bonds (distance) C4'-P energy: -66.662
bonds (distance) P-C4' energy: -67.799
flat angles C4'-P-C4' energy: -80.922
flat angles P-C4'-P energy: -42.963
tors. eta vs tors. theta energy: -100.931
Dist. restrs. and SS energy: 3.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -1195.791850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.791850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.915801 (E_RNA)
where:
Base-Base interactions energy: -853.608
where: short stacking energy: -354.166
Base-Backbone interact. energy: 0.324
local terms energy: -343.631784
where:
bonds (distance) C4'-P energy: -58.130
bonds (distance) P-C4' energy: -59.122
flat angles C4'-P-C4' energy: -77.073
flat angles P-C4'-P energy: -48.226
tors. eta vs tors. theta energy: -101.080
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: 3, replica: 5
=====================================
Write number: 196
Temperature: 1.028571
Total energy: -1159.594821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.594821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.216068 (E_RNA)
where:
Base-Base interactions energy: -802.665
where: short stacking energy: -334.901
Base-Backbone interact. energy: -0.637
local terms energy: -356.914111
where:
bonds (distance) C4'-P energy: -58.911
bonds (distance) P-C4' energy: -68.503
flat angles C4'-P-C4' energy: -83.331
flat angles P-C4'-P energy: -51.120
tors. eta vs tors. theta energy: -95.050
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: 1
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -1163.555758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.555758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.248552 (E_RNA)
where:
Base-Base interactions energy: -824.872
where: short stacking energy: -330.785
Base-Backbone interact. energy: -0.886
local terms energy: -338.490834
where:
bonds (distance) C4'-P energy: -56.082
bonds (distance) P-C4' energy: -60.987
flat angles C4'-P-C4' energy: -75.900
flat angles P-C4'-P energy: -49.338
tors. eta vs tors. theta energy: -96.184
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: 5, replica: 4
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -1082.946178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.946178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.318745 (E_RNA)
where:
Base-Base interactions energy: -768.165
where: short stacking energy: -316.717
Base-Backbone interact. energy: 0.834
local terms energy: -316.987231
where:
bonds (distance) C4'-P energy: -55.279
bonds (distance) P-C4' energy: -53.027
flat angles C4'-P-C4' energy: -64.167
flat angles P-C4'-P energy: -44.804
tors. eta vs tors. theta energy: -99.709
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -1040.574353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.574353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.324288 (E_RNA)
where:
Base-Base interactions energy: -729.575
where: short stacking energy: -300.179
Base-Backbone interact. energy: -1.956
local terms energy: -309.792686
where:
bonds (distance) C4'-P energy: -51.626
bonds (distance) P-C4' energy: -57.117
flat angles C4'-P-C4' energy: -64.781
flat angles P-C4'-P energy: -47.727
tors. eta vs tors. theta energy: -88.541
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: 7, replica: 6
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -915.705672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.705672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.317738 (E_RNA)
where:
Base-Base interactions energy: -646.503
where: short stacking energy: -246.030
Base-Backbone interact. energy: -1.528
local terms energy: -271.286548
where:
bonds (distance) C4'-P energy: -56.088
bonds (distance) P-C4' energy: -53.707
flat angles C4'-P-C4' energy: -64.491
flat angles P-C4'-P energy: -34.544
tors. eta vs tors. theta energy: -62.457
Dist. restrs. and SS energy: 3.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -826.641483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.641483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.208446 (E_RNA)
where:
Base-Base interactions energy: -606.561
where: short stacking energy: -252.124
Base-Backbone interact. energy: -1.075
local terms energy: -230.572363
where:
bonds (distance) C4'-P energy: -44.508
bonds (distance) P-C4' energy: -59.901
flat angles C4'-P-C4' energy: -39.717
flat angles P-C4'-P energy: -27.319
tors. eta vs tors. theta energy: -59.127
Dist. restrs. and SS energy: 11.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1242.373040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.373040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.821355 (E_RNA)
where:
Base-Base interactions energy: -880.724
where: short stacking energy: -359.384
Base-Backbone interact. energy: -2.057
local terms energy: -363.040289
where:
bonds (distance) C4'-P energy: -69.052
bonds (distance) P-C4' energy: -62.849
flat angles C4'-P-C4' energy: -73.390
flat angles P-C4'-P energy: -52.755
tors. eta vs tors. theta energy: -104.995
Dist. restrs. and SS energy: 3.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -1225.103861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.103861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.049473 (E_RNA)
where:
Base-Base interactions energy: -868.527
where: short stacking energy: -364.112
Base-Backbone interact. energy: -2.521
local terms energy: -355.001294
where:
bonds (distance) C4'-P energy: -61.639
bonds (distance) P-C4' energy: -68.623
flat angles C4'-P-C4' energy: -75.279
flat angles P-C4'-P energy: -51.917
tors. eta vs tors. theta energy: -97.543
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: 3, replica: 5
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -1141.413350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.413350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.676046 (E_RNA)
where:
Base-Base interactions energy: -792.998
where: short stacking energy: -333.221
Base-Backbone interact. energy: -1.726
local terms energy: -346.951891
where:
bonds (distance) C4'-P energy: -68.975
bonds (distance) P-C4' energy: -61.600
flat angles C4'-P-C4' energy: -71.511
flat angles P-C4'-P energy: -51.420
tors. eta vs tors. theta energy: -93.445
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: 1
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -1140.956271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.956271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.584700 (E_RNA)
where:
Base-Base interactions energy: -813.777
where: short stacking energy: -311.569
Base-Backbone interact. energy: 2.133
local terms energy: -329.941112
where:
bonds (distance) C4'-P energy: -52.984
bonds (distance) P-C4' energy: -73.773
flat angles C4'-P-C4' energy: -68.851
flat angles P-C4'-P energy: -44.755
tors. eta vs tors. theta energy: -89.579
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: 5, replica: 4
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -1045.914645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.914645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.514400 (E_RNA)
where:
Base-Base interactions energy: -763.742
where: short stacking energy: -309.216
Base-Backbone interact. energy: 0.410
local terms energy: -283.183160
where:
bonds (distance) C4'-P energy: -44.020
bonds (distance) P-C4' energy: -48.717
flat angles C4'-P-C4' energy: -63.983
flat angles P-C4'-P energy: -43.062
tors. eta vs tors. theta energy: -83.400
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: 6, replica: 3
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -1022.311491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.311491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.161301 (E_RNA)
where:
Base-Base interactions energy: -727.120
where: short stacking energy: -291.545
Base-Backbone interact. energy: 2.211
local terms energy: -298.252403
where:
bonds (distance) C4'-P energy: -53.848
bonds (distance) P-C4' energy: -54.673
flat angles C4'-P-C4' energy: -58.390
flat angles P-C4'-P energy: -46.860
tors. eta vs tors. theta energy: -84.481
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -906.672395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.672395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.944272 (E_RNA)
where:
Base-Base interactions energy: -651.786
where: short stacking energy: -248.159
Base-Backbone interact. energy: 2.460
local terms energy: -266.817824
where:
bonds (distance) C4'-P energy: -45.794
bonds (distance) P-C4' energy: -57.429
flat angles C4'-P-C4' energy: -63.171
flat angles P-C4'-P energy: -38.362
tors. eta vs tors. theta energy: -62.062
Dist. restrs. and SS energy: 7.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.200 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -815.937233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.937233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.589945 (E_RNA)
where:
Base-Base interactions energy: -571.315
where: short stacking energy: -219.979
Base-Backbone interact. energy: -0.620
local terms energy: -260.654776
where:
bonds (distance) C4'-P energy: -55.779
bonds (distance) P-C4' energy: -49.707
flat angles C4'-P-C4' energy: -60.007
flat angles P-C4'-P energy: -31.814
tors. eta vs tors. theta energy: -63.348
Dist. restrs. and SS energy: 16.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1217.405158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.405158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.792318 (E_RNA)
where:
Base-Base interactions energy: -871.340
where: short stacking energy: -361.303
Base-Backbone interact. energy: -1.663
local terms energy: -344.789509
where:
bonds (distance) C4'-P energy: -67.449
bonds (distance) P-C4' energy: -59.197
flat angles C4'-P-C4' energy: -70.781
flat angles P-C4'-P energy: -50.825
tors. eta vs tors. theta energy: -96.537
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: 2, replica: 8
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -1188.650307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.650307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.825188 (E_RNA)
where:
Base-Base interactions energy: -862.417
where: short stacking energy: -338.988
Base-Backbone interact. energy: -3.303
local terms energy: -326.105036
where:
bonds (distance) C4'-P energy: -63.547
bonds (distance) P-C4' energy: -47.147
flat angles C4'-P-C4' energy: -72.462
flat angles P-C4'-P energy: -47.635
tors. eta vs tors. theta energy: -95.313
Dist. restrs. and SS energy: 3.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -1135.099466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.099466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.664816 (E_RNA)
where:
Base-Base interactions energy: -820.201
where: short stacking energy: -313.774
Base-Backbone interact. energy: -1.131
local terms energy: -314.332272
where:
bonds (distance) C4'-P energy: -54.272
bonds (distance) P-C4' energy: -68.368
flat angles C4'-P-C4' energy: -60.233
flat angles P-C4'-P energy: -45.246
tors. eta vs tors. theta energy: -86.214
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: 4, replica: 5
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -1083.264011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.264011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.978804 (E_RNA)
where:
Base-Base interactions energy: -767.813
where: short stacking energy: -318.659
Base-Backbone interact. energy: -2.577
local terms energy: -313.588875
where:
bonds (distance) C4'-P energy: -56.606
bonds (distance) P-C4' energy: -54.441
flat angles C4'-P-C4' energy: -67.394
flat angles P-C4'-P energy: -50.433
tors. eta vs tors. theta energy: -84.715
Dist. restrs. and SS energy: 0.715 (S_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: 198
Temperature: 1.157143
Total energy: -1039.098050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.098050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.521349 (E_RNA)
where:
Base-Base interactions energy: -741.096
where: short stacking energy: -308.376
Base-Backbone interact. energy: -1.271
local terms energy: -298.154345
where:
bonds (distance) C4'-P energy: -50.947
bonds (distance) P-C4' energy: -60.794
flat angles C4'-P-C4' energy: -60.863
flat angles P-C4'-P energy: -43.384
tors. eta vs tors. theta energy: -82.166
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -1026.757093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.757093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.849556 (E_RNA)
where:
Base-Base interactions energy: -717.415
where: short stacking energy: -293.743
Base-Backbone interact. energy: -1.024
local terms energy: -310.410320
where:
bonds (distance) C4'-P energy: -64.182
bonds (distance) P-C4' energy: -60.086
flat angles C4'-P-C4' energy: -60.550
flat angles P-C4'-P energy: -40.818
tors. eta vs tors. theta energy: -84.775
Dist. restrs. and SS energy: 2.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -926.194709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.194709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.956036 (E_RNA)
where:
Base-Base interactions energy: -671.813
where: short stacking energy: -268.228
Base-Backbone interact. energy: -1.293
local terms energy: -256.850502
where:
bonds (distance) C4'-P energy: -64.093
bonds (distance) P-C4' energy: -50.772
flat angles C4'-P-C4' energy: -54.758
flat angles P-C4'-P energy: -21.444
tors. eta vs tors. theta energy: -65.782
Dist. restrs. and SS energy: 3.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -834.895805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.895805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.874793 (E_RNA)
where:
Base-Base interactions energy: -604.224
where: short stacking energy: -250.670
Base-Backbone interact. energy: 1.923
local terms energy: -259.574406
where:
bonds (distance) C4'-P energy: -62.154
bonds (distance) P-C4' energy: -48.610
flat angles C4'-P-C4' energy: -59.538
flat angles P-C4'-P energy: -35.118
tors. eta vs tors. theta energy: -54.155
Dist. restrs. and SS energy: 26.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1231.750862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.750862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.550263 (E_RNA)
where:
Base-Base interactions energy: -858.035
where: short stacking energy: -360.433
Base-Backbone interact. energy: -0.809
local terms energy: -373.706621
where:
bonds (distance) C4'-P energy: -70.458
bonds (distance) P-C4' energy: -73.900
flat angles C4'-P-C4' energy: -72.645
flat angles P-C4'-P energy: -55.473
tors. eta vs tors. theta energy: -101.231
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: 2, replica: 8
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -1213.342981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.342981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.696174 (E_RNA)
where:
Base-Base interactions energy: -860.542
where: short stacking energy: -340.644
Base-Backbone interact. energy: -1.703
local terms energy: -354.451063
where:
bonds (distance) C4'-P energy: -63.121
bonds (distance) P-C4' energy: -66.100
flat angles C4'-P-C4' energy: -77.147
flat angles P-C4'-P energy: -53.789
tors. eta vs tors. theta energy: -94.294
Dist. restrs. and SS energy: 3.353 (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: 1
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -1142.056621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.056621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.596191 (E_RNA)
where:
Base-Base interactions energy: -797.127
where: short stacking energy: -321.853
Base-Backbone interact. energy: 0.194
local terms energy: -345.663912
where:
bonds (distance) C4'-P energy: -71.463
bonds (distance) P-C4' energy: -61.097
flat angles C4'-P-C4' energy: -76.073
flat angles P-C4'-P energy: -40.904
tors. eta vs tors. theta energy: -96.128
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: 4, replica: 5
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -1070.388659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.388659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.435560 (E_RNA)
where:
Base-Base interactions energy: -753.905
where: short stacking energy: -314.171
Base-Backbone interact. energy: -2.015
local terms energy: -315.515554
where:
bonds (distance) C4'-P energy: -61.949
bonds (distance) P-C4' energy: -67.245
flat angles C4'-P-C4' energy: -61.559
flat angles P-C4'-P energy: -40.234
tors. eta vs tors. theta energy: -84.528
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: 5, replica: 4
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -1063.479192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.479192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.231313 (E_RNA)
where:
Base-Base interactions energy: -755.056
where: short stacking energy: -317.256
Base-Backbone interact. energy: -0.092
local terms energy: -309.083182
where:
bonds (distance) C4'-P energy: -57.369
bonds (distance) P-C4' energy: -63.890
flat angles C4'-P-C4' energy: -66.694
flat angles P-C4'-P energy: -36.653
tors. eta vs tors. theta energy: -84.477
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: 3
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -1046.190137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.190137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.362098 (E_RNA)
where:
Base-Base interactions energy: -744.091
where: short stacking energy: -313.433
Base-Backbone interact. energy: 0.049
local terms energy: -303.320267
where:
bonds (distance) C4'-P energy: -53.032
bonds (distance) P-C4' energy: -61.873
flat angles C4'-P-C4' energy: -60.638
flat angles P-C4'-P energy: -32.222
tors. eta vs tors. theta energy: -95.556
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -921.147603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.147603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.414723 (E_RNA)
where:
Base-Base interactions energy: -679.190
where: short stacking energy: -271.709
Base-Backbone interact. energy: 0.267
local terms energy: -245.491964
where:
bonds (distance) C4'-P energy: -44.725
bonds (distance) P-C4' energy: -39.497
flat angles C4'-P-C4' energy: -56.287
flat angles P-C4'-P energy: -40.350
tors. eta vs tors. theta energy: -64.633
Dist. restrs. and SS energy: 3.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -822.853823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.853823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.910649 (E_RNA)
where:
Base-Base interactions energy: -589.567
where: short stacking energy: -231.919
Base-Backbone interact. energy: -2.372
local terms energy: -241.972479
where:
bonds (distance) C4'-P energy: -48.992
bonds (distance) P-C4' energy: -63.515
flat angles C4'-P-C4' energy: -37.587
flat angles P-C4'-P energy: -33.412
tors. eta vs tors. theta energy: -58.466
Dist. restrs. and SS energy: 11.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1231.142282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.142282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.969557 (E_RNA)
where:
Base-Base interactions energy: -880.721
where: short stacking energy: -351.216
Base-Backbone interact. energy: 1.038
local terms energy: -355.286158
where:
bonds (distance) C4'-P energy: -58.445
bonds (distance) P-C4' energy: -60.665
flat angles C4'-P-C4' energy: -79.949
flat angles P-C4'-P energy: -57.840
tors. eta vs tors. theta energy: -98.387
Dist. restrs. and SS energy: 3.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -1212.719404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.719404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.014758 (E_RNA)
where:
Base-Base interactions energy: -847.965
where: short stacking energy: -342.468
Base-Backbone interact. energy: -2.142
local terms energy: -363.907606
where:
bonds (distance) C4'-P energy: -64.088
bonds (distance) P-C4' energy: -73.135
flat angles C4'-P-C4' energy: -76.325
flat angles P-C4'-P energy: -49.253
tors. eta vs tors. theta energy: -101.107
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -1175.829240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.829240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.449471 (E_RNA)
where:
Base-Base interactions energy: -833.998
where: short stacking energy: -345.766
Base-Backbone interact. energy: -2.802
local terms energy: -339.649468
where:
bonds (distance) C4'-P energy: -57.509
bonds (distance) P-C4' energy: -69.463
flat angles C4'-P-C4' energy: -61.976
flat angles P-C4'-P energy: -51.858
tors. eta vs tors. theta energy: -98.843
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: 200
Temperature: 1.092857
Total energy: -1075.827049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.827049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.351101 (E_RNA)
where:
Base-Base interactions energy: -759.825
where: short stacking energy: -310.676
Base-Backbone interact. energy: -1.689
local terms energy: -314.837337
where:
bonds (distance) C4'-P energy: -54.309
bonds (distance) P-C4' energy: -54.466
flat angles C4'-P-C4' energy: -74.616
flat angles P-C4'-P energy: -47.373
tors. eta vs tors. theta energy: -84.073
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: 5, replica: 3
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -1077.469952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.469952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.009575 (E_RNA)
where:
Base-Base interactions energy: -750.119
where: short stacking energy: -306.070
Base-Backbone interact. energy: -0.129
local terms energy: -327.761479
where:
bonds (distance) C4'-P energy: -47.163
bonds (distance) P-C4' energy: -63.261
flat angles C4'-P-C4' energy: -72.039
flat angles P-C4'-P energy: -49.106
tors. eta vs tors. theta energy: -96.191
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: 6, replica: 4
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -1038.906247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.906247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.766881 (E_RNA)
where:
Base-Base interactions energy: -743.207
where: short stacking energy: -315.613
Base-Backbone interact. energy: 6.580
local terms energy: -303.140746
where:
bonds (distance) C4'-P energy: -56.659
bonds (distance) P-C4' energy: -38.399
flat angles C4'-P-C4' energy: -70.315
flat angles P-C4'-P energy: -43.886
tors. eta vs tors. theta energy: -93.882
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: 7, replica: 6
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -944.646412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.646412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.657123 (E_RNA)
where:
Base-Base interactions energy: -674.333
where: short stacking energy: -274.326
Base-Backbone interact. energy: -0.169
local terms energy: -273.155159
where:
bonds (distance) C4'-P energy: -50.965
bonds (distance) P-C4' energy: -61.690
flat angles C4'-P-C4' energy: -53.855
flat angles P-C4'-P energy: -37.032
tors. eta vs tors. theta energy: -69.614
Dist. restrs. and SS energy: 3.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -812.612049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.612049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.079787 (E_RNA)
where:
Base-Base interactions energy: -576.786
where: short stacking energy: -223.476
Base-Backbone interact. energy: 0.439
local terms energy: -245.733016
where:
bonds (distance) C4'-P energy: -44.880
bonds (distance) P-C4' energy: -48.478
flat angles C4'-P-C4' energy: -60.448
flat angles P-C4'-P energy: -35.618
tors. eta vs tors. theta energy: -56.310
Dist. restrs. and SS energy: 9.468 (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: 201
Temperature: 0.900000
Total energy: -1235.739554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.739554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.741134 (E_RNA)
where:
Base-Base interactions energy: -875.947
where: short stacking energy: -348.643
Base-Backbone interact. energy: -0.878
local terms energy: -361.916107
where:
bonds (distance) C4'-P energy: -68.238
bonds (distance) P-C4' energy: -68.991
flat angles C4'-P-C4' energy: -73.847
flat angles P-C4'-P energy: -49.329
tors. eta vs tors. theta energy: -101.511
Dist. restrs. and SS energy: 3.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -1235.355954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.355954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.972320 (E_RNA)
where:
Base-Base interactions energy: -870.511
where: short stacking energy: -348.933
Base-Backbone interact. energy: -0.911
local terms energy: -364.550145
where:
bonds (distance) C4'-P energy: -66.682
bonds (distance) P-C4' energy: -69.247
flat angles C4'-P-C4' energy: -77.521
flat angles P-C4'-P energy: -51.940
tors. eta vs tors. theta energy: -99.160
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: 3, replica: 1
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -1166.982858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.982858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.658990 (E_RNA)
where:
Base-Base interactions energy: -822.544
where: short stacking energy: -327.304
Base-Backbone interact. energy: -2.407
local terms energy: -342.708154
where:
bonds (distance) C4'-P energy: -57.447
bonds (distance) P-C4' energy: -67.974
flat angles C4'-P-C4' energy: -78.474
flat angles P-C4'-P energy: -36.521
tors. eta vs tors. theta energy: -102.293
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: 4, replica: 5
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -1085.824107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.824107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.649932 (E_RNA)
where:
Base-Base interactions energy: -755.226
where: short stacking energy: -314.554
Base-Backbone interact. energy: -0.394
local terms energy: -331.030565
where:
bonds (distance) C4'-P energy: -63.242
bonds (distance) P-C4' energy: -60.191
flat angles C4'-P-C4' energy: -69.791
flat angles P-C4'-P energy: -45.109
tors. eta vs tors. theta energy: -92.697
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: 3
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -1096.620075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.620075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.284284 (E_RNA)
where:
Base-Base interactions energy: -781.285
where: short stacking energy: -313.210
Base-Backbone interact. energy: -0.383
local terms energy: -316.615568
where:
bonds (distance) C4'-P energy: -46.921
bonds (distance) P-C4' energy: -52.955
flat angles C4'-P-C4' energy: -72.245
flat angles P-C4'-P energy: -46.771
tors. eta vs tors. theta energy: -97.724
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -1024.031578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.031578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.591272 (E_RNA)
where:
Base-Base interactions energy: -719.504
where: short stacking energy: -295.360
Base-Backbone interact. energy: -0.615
local terms energy: -304.472090
where:
bonds (distance) C4'-P energy: -46.384
bonds (distance) P-C4' energy: -62.197
flat angles C4'-P-C4' energy: -67.315
flat angles P-C4'-P energy: -39.373
tors. eta vs tors. theta energy: -89.203
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: 6
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -928.674427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.674427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.447162 (E_RNA)
where:
Base-Base interactions energy: -674.340
where: short stacking energy: -257.688
Base-Backbone interact. energy: 0.925
local terms energy: -259.031867
where:
bonds (distance) C4'-P energy: -60.786
bonds (distance) P-C4' energy: -42.038
flat angles C4'-P-C4' energy: -64.951
flat angles P-C4'-P energy: -39.283
tors. eta vs tors. theta energy: -51.974
Dist. restrs. and SS energy: 3.773 (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: 201
Temperature: 1.350000
Total energy: -788.788251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.788251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.311728 (E_RNA)
where:
Base-Base interactions energy: -553.259
where: short stacking energy: -217.831
Base-Backbone interact. energy: 0.610
local terms energy: -248.662353
where:
bonds (distance) C4'-P energy: -57.985
bonds (distance) P-C4' energy: -53.504
flat angles C4'-P-C4' energy: -58.571
flat angles P-C4'-P energy: -30.825
tors. eta vs tors. theta energy: -47.777
Dist. restrs. and SS energy: 12.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1221.055307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.055307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.964196 (E_RNA)
where:
Base-Base interactions energy: -863.970
where: short stacking energy: -329.931
Base-Backbone interact. energy: 0.922
local terms energy: -361.916165
where:
bonds (distance) C4'-P energy: -70.288
bonds (distance) P-C4' energy: -70.608
flat angles C4'-P-C4' energy: -71.449
flat angles P-C4'-P energy: -57.606
tors. eta vs tors. theta energy: -91.965
Dist. restrs. and SS energy: 3.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -1198.863727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.863727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.699431 (E_RNA)
where:
Base-Base interactions energy: -855.053
where: short stacking energy: -339.357
Base-Backbone interact. energy: 1.220
local terms energy: -345.865861
where:
bonds (distance) C4'-P energy: -58.328
bonds (distance) P-C4' energy: -62.279
flat angles C4'-P-C4' energy: -81.126
flat angles P-C4'-P energy: -49.144
tors. eta vs tors. theta energy: -94.989
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: 3, replica: 1
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -1169.330846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.330846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.118006 (E_RNA)
where:
Base-Base interactions energy: -822.640
where: short stacking energy: -337.183
Base-Backbone interact. energy: -1.342
local terms energy: -346.136036
where:
bonds (distance) C4'-P energy: -58.324
bonds (distance) P-C4' energy: -64.284
flat angles C4'-P-C4' energy: -72.581
flat angles P-C4'-P energy: -50.090
tors. eta vs tors. theta energy: -100.857
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: 5
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -1113.864263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.864263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.164195 (E_RNA)
where:
Base-Base interactions energy: -781.510
where: short stacking energy: -324.804
Base-Backbone interact. energy: -0.152
local terms energy: -333.502490
where:
bonds (distance) C4'-P energy: -50.024
bonds (distance) P-C4' energy: -62.612
flat angles C4'-P-C4' energy: -75.534
flat angles P-C4'-P energy: -57.957
tors. eta vs tors. theta energy: -87.375
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -1087.188372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.188372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.120948 (E_RNA)
where:
Base-Base interactions energy: -760.595
where: short stacking energy: -316.760
Base-Backbone interact. energy: -1.846
local terms energy: -326.680815
where:
bonds (distance) C4'-P energy: -48.411
bonds (distance) P-C4' energy: -68.853
flat angles C4'-P-C4' energy: -77.146
flat angles P-C4'-P energy: -39.772
tors. eta vs tors. theta energy: -92.498
Dist. restrs. and SS energy: 1.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -1019.828968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.828968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.525751 (E_RNA)
where:
Base-Base interactions energy: -720.088
where: short stacking energy: -296.480
Base-Backbone interact. energy: 2.498
local terms energy: -303.936180
where:
bonds (distance) C4'-P energy: -43.543
bonds (distance) P-C4' energy: -62.711
flat angles C4'-P-C4' energy: -70.080
flat angles P-C4'-P energy: -40.911
tors. eta vs tors. theta energy: -86.690
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -944.298401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.298401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.815306 (E_RNA)
where:
Base-Base interactions energy: -660.525
where: short stacking energy: -266.697
Base-Backbone interact. energy: -1.378
local terms energy: -286.912474
where:
bonds (distance) C4'-P energy: -51.971
bonds (distance) P-C4' energy: -67.180
flat angles C4'-P-C4' energy: -63.277
flat angles P-C4'-P energy: -40.345
tors. eta vs tors. theta energy: -64.139
Dist. restrs. and SS energy: 4.517 (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: 202
Temperature: 1.350000
Total energy: -867.336779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.336779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.617476 (E_RNA)
where:
Base-Base interactions energy: -604.345
where: short stacking energy: -243.931
Base-Backbone interact. energy: 0.258
local terms energy: -270.530249
where:
bonds (distance) C4'-P energy: -62.204
bonds (distance) P-C4' energy: -61.419
flat angles C4'-P-C4' energy: -61.210
flat angles P-C4'-P energy: -29.364
tors. eta vs tors. theta energy: -56.332
Dist. restrs. and SS energy: 7.281 (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: 8
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1241.477001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.477001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.337255 (E_RNA)
where:
Base-Base interactions energy: -880.975
where: short stacking energy: -360.572
Base-Backbone interact. energy: -1.531
local terms energy: -361.830897
where:
bonds (distance) C4'-P energy: -68.457
bonds (distance) P-C4' energy: -65.868
flat angles C4'-P-C4' energy: -78.163
flat angles P-C4'-P energy: -48.538
tors. eta vs tors. theta energy: -100.804
Dist. restrs. and SS energy: 2.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -1211.027859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.027859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.691695 (E_RNA)
where:
Base-Base interactions energy: -854.946
where: short stacking energy: -334.267
Base-Backbone interact. energy: 2.314
local terms energy: -359.059963
where:
bonds (distance) C4'-P energy: -71.188
bonds (distance) P-C4' energy: -67.430
flat angles C4'-P-C4' energy: -73.369
flat angles P-C4'-P energy: -53.864
tors. eta vs tors. theta energy: -93.208
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: 3, replica: 1
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -1153.326280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.326280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.759127 (E_RNA)
where:
Base-Base interactions energy: -808.426
where: short stacking energy: -330.176
Base-Backbone interact. energy: -1.001
local terms energy: -344.332929
where:
bonds (distance) C4'-P energy: -63.323
bonds (distance) P-C4' energy: -63.005
flat angles C4'-P-C4' energy: -79.149
flat angles P-C4'-P energy: -41.591
tors. eta vs tors. theta energy: -97.265
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: 4, replica: 3
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -1116.570709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.570709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.828359 (E_RNA)
where:
Base-Base interactions energy: -774.994
where: short stacking energy: -327.434
Base-Backbone interact. energy: 0.350
local terms energy: -342.185264
where:
bonds (distance) C4'-P energy: -60.354
bonds (distance) P-C4' energy: -71.409
flat angles C4'-P-C4' energy: -75.379
flat angles P-C4'-P energy: -42.089
tors. eta vs tors. theta energy: -92.954
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: 5
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -1070.414045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.414045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.659634 (E_RNA)
where:
Base-Base interactions energy: -755.574
where: short stacking energy: -322.952
Base-Backbone interact. energy: -0.911
local terms energy: -315.174945
where:
bonds (distance) C4'-P energy: -48.089
bonds (distance) P-C4' energy: -62.753
flat angles C4'-P-C4' energy: -72.918
flat angles P-C4'-P energy: -46.449
tors. eta vs tors. theta energy: -84.965
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -1026.481029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.481029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.538436 (E_RNA)
where:
Base-Base interactions energy: -727.408
where: short stacking energy: -295.734
Base-Backbone interact. energy: -0.796
local terms energy: -299.334836
where:
bonds (distance) C4'-P energy: -57.394
bonds (distance) P-C4' energy: -44.874
flat angles C4'-P-C4' energy: -74.885
flat angles P-C4'-P energy: -37.743
tors. eta vs tors. theta energy: -84.439
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -927.886859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.886859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.683123 (E_RNA)
where:
Base-Base interactions energy: -655.015
where: short stacking energy: -242.967
Base-Backbone interact. energy: -2.013
local terms energy: -274.931850
where:
bonds (distance) C4'-P energy: -60.052
bonds (distance) P-C4' energy: -49.615
flat angles C4'-P-C4' energy: -69.341
flat angles P-C4'-P energy: -33.812
tors. eta vs tors. theta energy: -62.111
Dist. restrs. and SS energy: 3.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -797.610513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.610513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.972383 (E_RNA)
where:
Base-Base interactions energy: -572.390
where: short stacking energy: -225.488
Base-Backbone interact. energy: -1.336
local terms energy: -231.246632
where:
bonds (distance) C4'-P energy: -50.640
bonds (distance) P-C4' energy: -48.767
flat angles C4'-P-C4' energy: -48.853
flat angles P-C4'-P energy: -26.174
tors. eta vs tors. theta energy: -56.812
Dist. restrs. and SS energy: 7.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1237.673589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.673589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.433761 (E_RNA)
where:
Base-Base interactions energy: -879.385
where: short stacking energy: -348.421
Base-Backbone interact. energy: -0.524
local terms energy: -360.524121
where:
bonds (distance) C4'-P energy: -65.404
bonds (distance) P-C4' energy: -72.177
flat angles C4'-P-C4' energy: -75.451
flat angles P-C4'-P energy: -49.100
tors. eta vs tors. theta energy: -98.392
Dist. restrs. and SS energy: 2.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -1196.286485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.286485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.969756 (E_RNA)
where:
Base-Base interactions energy: -848.307
where: short stacking energy: -338.141
Base-Backbone interact. energy: -0.728
local terms energy: -347.934868
where:
bonds (distance) C4'-P energy: -53.841
bonds (distance) P-C4' energy: -71.606
flat angles C4'-P-C4' energy: -71.733
flat angles P-C4'-P energy: -49.593
tors. eta vs tors. theta energy: -101.162
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: 3, replica: 1
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -1165.617848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.617848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.223421 (E_RNA)
where:
Base-Base interactions energy: -822.493
where: short stacking energy: -343.540
Base-Backbone interact. energy: -1.474
local terms energy: -342.256213
where:
bonds (distance) C4'-P energy: -57.659
bonds (distance) P-C4' energy: -63.749
flat angles C4'-P-C4' energy: -73.943
flat angles P-C4'-P energy: -52.579
tors. eta vs tors. theta energy: -94.327
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: 4, replica: 3
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -1132.483215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.483215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.826669 (E_RNA)
where:
Base-Base interactions energy: -792.510
where: short stacking energy: -321.298
Base-Backbone interact. energy: -0.306
local terms energy: -341.011433
where:
bonds (distance) C4'-P energy: -63.998
bonds (distance) P-C4' energy: -61.206
flat angles C4'-P-C4' energy: -72.610
flat angles P-C4'-P energy: -44.592
tors. eta vs tors. theta energy: -98.606
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -1087.283999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.283999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.046212 (E_RNA)
where:
Base-Base interactions energy: -764.276
where: short stacking energy: -321.579
Base-Backbone interact. energy: -0.240
local terms energy: -323.530258
where:
bonds (distance) C4'-P energy: -66.678
bonds (distance) P-C4' energy: -54.773
flat angles C4'-P-C4' energy: -67.730
flat angles P-C4'-P energy: -47.279
tors. eta vs tors. theta energy: -87.071
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: 4
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -1036.432477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.432477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.399649 (E_RNA)
where:
Base-Base interactions energy: -748.258
where: short stacking energy: -318.772
Base-Backbone interact. energy: -1.073
local terms energy: -288.068531
where:
bonds (distance) C4'-P energy: -50.845
bonds (distance) P-C4' energy: -41.591
flat angles C4'-P-C4' energy: -74.080
flat angles P-C4'-P energy: -35.813
tors. eta vs tors. theta energy: -85.740
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: 7, replica: 6
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -916.172421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.172421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.852067 (E_RNA)
where:
Base-Base interactions energy: -679.313
where: short stacking energy: -266.309
Base-Backbone interact. energy: -1.175
local terms energy: -240.364118
where:
bonds (distance) C4'-P energy: -50.114
bonds (distance) P-C4' energy: -39.658
flat angles C4'-P-C4' energy: -59.185
flat angles P-C4'-P energy: -29.958
tors. eta vs tors. theta energy: -61.449
Dist. restrs. and SS energy: 4.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -806.363811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.363811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.041262 (E_RNA)
where:
Base-Base interactions energy: -568.161
where: short stacking energy: -227.993
Base-Backbone interact. energy: 1.722
local terms energy: -253.602229
where:
bonds (distance) C4'-P energy: -53.869
bonds (distance) P-C4' energy: -60.281
flat angles C4'-P-C4' energy: -50.295
flat angles P-C4'-P energy: -29.896
tors. eta vs tors. theta energy: -59.261
Dist. restrs. and SS energy: 13.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1244.432046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.432046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.830453 (E_RNA)
where:
Base-Base interactions energy: -870.666
where: short stacking energy: -344.052
Base-Backbone interact. energy: -0.861
local terms energy: -377.303656
where:
bonds (distance) C4'-P energy: -70.876
bonds (distance) P-C4' energy: -73.400
flat angles C4'-P-C4' energy: -75.295
flat angles P-C4'-P energy: -57.521
tors. eta vs tors. theta energy: -100.211
Dist. restrs. and SS energy: 4.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -1207.312108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.312108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.012746 (E_RNA)
where:
Base-Base interactions energy: -868.132
where: short stacking energy: -356.815
Base-Backbone interact. energy: -1.334
local terms energy: -338.546975
where:
bonds (distance) C4'-P energy: -58.233
bonds (distance) P-C4' energy: -67.105
flat angles C4'-P-C4' energy: -71.496
flat angles P-C4'-P energy: -43.256
tors. eta vs tors. theta energy: -98.456
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: 3, replica: 1
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -1134.519538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.519538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.290101 (E_RNA)
where:
Base-Base interactions energy: -795.108
where: short stacking energy: -329.431
Base-Backbone interact. energy: -0.549
local terms energy: -339.633049
where:
bonds (distance) C4'-P energy: -56.025
bonds (distance) P-C4' energy: -67.449
flat angles C4'-P-C4' energy: -72.169
flat angles P-C4'-P energy: -48.809
tors. eta vs tors. theta energy: -95.181
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: 4, replica: 3
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -1154.338971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.338971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.513355 (E_RNA)
where:
Base-Base interactions energy: -813.076
where: short stacking energy: -338.132
Base-Backbone interact. energy: -1.152
local terms energy: -341.285770
where:
bonds (distance) C4'-P energy: -58.415
bonds (distance) P-C4' energy: -59.023
flat angles C4'-P-C4' energy: -78.418
flat angles P-C4'-P energy: -45.670
tors. eta vs tors. theta energy: -99.759
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: 5, replica: 5
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -1087.064781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.064781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.447853 (E_RNA)
where:
Base-Base interactions energy: -770.070
where: short stacking energy: -330.859
Base-Backbone interact. energy: -0.580
local terms energy: -316.796983
where:
bonds (distance) C4'-P energy: -54.066
bonds (distance) P-C4' energy: -55.014
flat angles C4'-P-C4' energy: -65.642
flat angles P-C4'-P energy: -49.585
tors. eta vs tors. theta energy: -92.490
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: 4
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -1027.317416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.317416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.566358 (E_RNA)
where:
Base-Base interactions energy: -710.230
where: short stacking energy: -288.333
Base-Backbone interact. energy: -0.381
local terms energy: -317.955147
where:
bonds (distance) C4'-P energy: -57.236
bonds (distance) P-C4' energy: -68.669
flat angles C4'-P-C4' energy: -67.731
flat angles P-C4'-P energy: -43.053
tors. eta vs tors. theta energy: -81.267
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -962.790880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.790880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.298295 (E_RNA)
where:
Base-Base interactions energy: -665.670
where: short stacking energy: -264.125
Base-Backbone interact. energy: -0.347
local terms energy: -303.281807
where:
bonds (distance) C4'-P energy: -53.515
bonds (distance) P-C4' energy: -57.236
flat angles C4'-P-C4' energy: -72.414
flat angles P-C4'-P energy: -43.700
tors. eta vs tors. theta energy: -76.416
Dist. restrs. and SS energy: 6.507 (S_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: 205
Temperature: 1.350000
Total energy: -802.111203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.111203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.049840 (E_RNA)
where:
Base-Base interactions energy: -565.878
where: short stacking energy: -238.297
Base-Backbone interact. energy: -0.525
local terms energy: -248.646605
where:
bonds (distance) C4'-P energy: -53.789
bonds (distance) P-C4' energy: -51.444
flat angles C4'-P-C4' energy: -53.906
flat angles P-C4'-P energy: -34.653
tors. eta vs tors. theta energy: -54.854
Dist. restrs. and SS energy: 12.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1263.953388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.953388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.440988 (E_RNA)
where:
Base-Base interactions energy: -909.284
where: short stacking energy: -365.210
Base-Backbone interact. energy: -1.066
local terms energy: -357.090437
where:
bonds (distance) C4'-P energy: -67.228
bonds (distance) P-C4' energy: -67.261
flat angles C4'-P-C4' energy: -72.888
flat angles P-C4'-P energy: -52.504
tors. eta vs tors. theta energy: -97.209
Dist. restrs. and SS energy: 3.488 (S_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: 206
Temperature: 0.964286
Total energy: -1215.140819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.140819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.447179 (E_RNA)
where:
Base-Base interactions energy: -850.613
where: short stacking energy: -349.608
Base-Backbone interact. energy: -0.724
local terms energy: -364.110806
where:
bonds (distance) C4'-P energy: -67.046
bonds (distance) P-C4' energy: -71.027
flat angles C4'-P-C4' energy: -75.090
flat angles P-C4'-P energy: -52.862
tors. eta vs tors. theta energy: -98.085
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: 1
=====================================
Write number: 206
Temperature: 1.028571
Total energy: -1161.265573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.265573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.617855 (E_RNA)
where:
Base-Base interactions energy: -824.393
where: short stacking energy: -332.823
Base-Backbone interact. energy: -0.610
local terms energy: -336.614966
where:
bonds (distance) C4'-P energy: -48.460
bonds (distance) P-C4' energy: -61.403
flat angles C4'-P-C4' energy: -78.366
flat angles P-C4'-P energy: -52.889
tors. eta vs tors. theta energy: -95.496
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: 3
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -1126.314506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.314506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.965301 (E_RNA)
where:
Base-Base interactions energy: -799.962
where: short stacking energy: -330.171
Base-Backbone interact. energy: -1.756
local terms energy: -325.247947
where:
bonds (distance) C4'-P energy: -45.379
bonds (distance) P-C4' energy: -67.305
flat angles C4'-P-C4' energy: -69.445
flat angles P-C4'-P energy: -45.271
tors. eta vs tors. theta energy: -97.849
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: 5, replica: 5
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -1076.009977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.009977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.290018 (E_RNA)
where:
Base-Base interactions energy: -766.491
where: short stacking energy: -312.549
Base-Backbone interact. energy: 1.246
local terms energy: -312.044513
where:
bonds (distance) C4'-P energy: -39.853
bonds (distance) P-C4' energy: -57.890
flat angles C4'-P-C4' energy: -76.249
flat angles P-C4'-P energy: -48.832
tors. eta vs tors. theta energy: -89.220
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -1022.908987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.908987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.682395 (E_RNA)
where:
Base-Base interactions energy: -722.354
where: short stacking energy: -289.556
Base-Backbone interact. energy: -1.383
local terms energy: -300.945998
where:
bonds (distance) C4'-P energy: -56.810
bonds (distance) P-C4' energy: -49.366
flat angles C4'-P-C4' energy: -63.771
flat angles P-C4'-P energy: -49.900
tors. eta vs tors. theta energy: -81.099
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -922.260420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.260420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.458964 (E_RNA)
where:
Base-Base interactions energy: -642.831
where: short stacking energy: -254.368
Base-Backbone interact. energy: 2.498
local terms energy: -287.125517
where:
bonds (distance) C4'-P energy: -48.989
bonds (distance) P-C4' energy: -59.992
flat angles C4'-P-C4' energy: -61.730
flat angles P-C4'-P energy: -46.575
tors. eta vs tors. theta energy: -69.840
Dist. restrs. and SS energy: 5.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -765.269670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.269670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.244104 (E_RNA)
where:
Base-Base interactions energy: -543.730
where: short stacking energy: -224.289
Base-Backbone interact. energy: 2.814
local terms energy: -238.328282
where:
bonds (distance) C4'-P energy: -68.648
bonds (distance) P-C4' energy: -48.962
flat angles C4'-P-C4' energy: -48.752
flat angles P-C4'-P energy: -25.130
tors. eta vs tors. theta energy: -46.836
Dist. restrs. and SS energy: 13.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1277.287861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.287861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.225397 (E_RNA)
where:
Base-Base interactions energy: -917.566
where: short stacking energy: -360.047
Base-Backbone interact. energy: 0.027
local terms energy: -362.686101
where:
bonds (distance) C4'-P energy: -63.825
bonds (distance) P-C4' energy: -62.992
flat angles C4'-P-C4' energy: -79.777
flat angles P-C4'-P energy: -57.016
tors. eta vs tors. theta energy: -99.077
Dist. restrs. and SS energy: 2.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -1221.550716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.550716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.825103 (E_RNA)
where:
Base-Base interactions energy: -857.232
where: short stacking energy: -351.826
Base-Backbone interact. energy: -0.854
local terms energy: -364.738887
where:
bonds (distance) C4'-P energy: -66.415
bonds (distance) P-C4' energy: -63.222
flat angles C4'-P-C4' energy: -76.736
flat angles P-C4'-P energy: -51.243
tors. eta vs tors. theta energy: -107.123
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -1165.763119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.763119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.041474 (E_RNA)
where:
Base-Base interactions energy: -840.244
where: short stacking energy: -354.624
Base-Backbone interact. energy: -1.127
local terms energy: -324.670050
where:
bonds (distance) C4'-P energy: -54.150
bonds (distance) P-C4' energy: -53.321
flat angles C4'-P-C4' energy: -72.548
flat angles P-C4'-P energy: -40.208
tors. eta vs tors. theta energy: -104.443
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: 4, replica: 5
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -1127.491897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.491897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.864170 (E_RNA)
where:
Base-Base interactions energy: -778.397
where: short stacking energy: -328.963
Base-Backbone interact. energy: -1.524
local terms energy: -348.943528
where:
bonds (distance) C4'-P energy: -56.414
bonds (distance) P-C4' energy: -72.512
flat angles C4'-P-C4' energy: -76.561
flat angles P-C4'-P energy: -52.055
tors. eta vs tors. theta energy: -91.401
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -1120.281718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.281718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.061211 (E_RNA)
where:
Base-Base interactions energy: -787.272
where: short stacking energy: -331.113
Base-Backbone interact. energy: -0.591
local terms energy: -333.198278
where:
bonds (distance) C4'-P energy: -44.914
bonds (distance) P-C4' energy: -67.048
flat angles C4'-P-C4' energy: -65.276
flat angles P-C4'-P energy: -51.104
tors. eta vs tors. theta energy: -104.855
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: 6
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -959.147224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.147224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.375898 (E_RNA)
where:
Base-Base interactions energy: -679.469
where: short stacking energy: -275.791
Base-Backbone interact. energy: 1.865
local terms energy: -287.819368
where:
bonds (distance) C4'-P energy: -51.663
bonds (distance) P-C4' energy: -55.543
flat angles C4'-P-C4' energy: -67.866
flat angles P-C4'-P energy: -46.105
tors. eta vs tors. theta energy: -66.642
Dist. restrs. and SS energy: 2.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.047 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -987.729871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.729871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.106855 (E_RNA)
where:
Base-Base interactions energy: -707.910
where: short stacking energy: -278.677
Base-Backbone interact. energy: -1.433
local terms energy: -279.764835
where:
bonds (distance) C4'-P energy: -44.858
bonds (distance) P-C4' energy: -52.962
flat angles C4'-P-C4' energy: -46.751
flat angles P-C4'-P energy: -45.850
tors. eta vs tors. theta energy: -89.344
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -782.656198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.656198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.818339 (E_RNA)
where:
Base-Base interactions energy: -537.096
where: short stacking energy: -218.174
Base-Backbone interact. energy: -0.795
local terms energy: -255.926642
where:
bonds (distance) C4'-P energy: -44.473
bonds (distance) P-C4' energy: -52.143
flat angles C4'-P-C4' energy: -61.127
flat angles P-C4'-P energy: -40.989
tors. eta vs tors. theta energy: -57.195
Dist. restrs. and SS energy: 11.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1247.265497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.265497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.594320 (E_RNA)
where:
Base-Base interactions energy: -892.818
where: short stacking energy: -364.137
Base-Backbone interact. energy: -1.097
local terms energy: -356.678336
where:
bonds (distance) C4'-P energy: -65.291
bonds (distance) P-C4' energy: -61.943
flat angles C4'-P-C4' energy: -75.039
flat angles P-C4'-P energy: -54.950
tors. eta vs tors. theta energy: -99.456
Dist. restrs. and SS energy: 3.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -1227.325991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.325991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.201142 (E_RNA)
where:
Base-Base interactions energy: -864.571
where: short stacking energy: -348.839
Base-Backbone interact. energy: -0.677
local terms energy: -362.952976
where:
bonds (distance) C4'-P energy: -66.872
bonds (distance) P-C4' energy: -69.106
flat angles C4'-P-C4' energy: -73.978
flat angles P-C4'-P energy: -49.979
tors. eta vs tors. theta energy: -103.018
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: 3, replica: 1
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -1165.113277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.113277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.730220 (E_RNA)
where:
Base-Base interactions energy: -823.370
where: short stacking energy: -347.179
Base-Backbone interact. energy: -0.410
local terms energy: -341.950212
where:
bonds (distance) C4'-P energy: -65.143
bonds (distance) P-C4' energy: -46.105
flat angles C4'-P-C4' energy: -79.303
flat angles P-C4'-P energy: -45.449
tors. eta vs tors. theta energy: -105.950
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: 4, replica: 5
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -1111.138624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.138624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.372800 (E_RNA)
where:
Base-Base interactions energy: -778.254
where: short stacking energy: -318.323
Base-Backbone interact. energy: -1.805
local terms energy: -332.314017
where:
bonds (distance) C4'-P energy: -59.287
bonds (distance) P-C4' energy: -65.386
flat angles C4'-P-C4' energy: -64.927
flat angles P-C4'-P energy: -51.502
tors. eta vs tors. theta energy: -91.212
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -1086.041071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.041071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.976708 (E_RNA)
where:
Base-Base interactions energy: -758.734
where: short stacking energy: -311.772
Base-Backbone interact. energy: 0.109
local terms energy: -328.352039
where:
bonds (distance) C4'-P energy: -64.933
bonds (distance) P-C4' energy: -57.150
flat angles C4'-P-C4' energy: -67.175
flat angles P-C4'-P energy: -48.802
tors. eta vs tors. theta energy: -90.291
Dist. restrs. and SS energy: 0.936 (S_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: 208
Temperature: 1.221429
Total energy: -979.529564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.529564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.200786 (E_RNA)
where:
Base-Base interactions energy: -682.745
where: short stacking energy: -277.779
Base-Backbone interact. energy: -1.369
local terms energy: -297.087405
where:
bonds (distance) C4'-P energy: -62.812
bonds (distance) P-C4' energy: -54.594
flat angles C4'-P-C4' energy: -64.794
flat angles P-C4'-P energy: -46.536
tors. eta vs tors. theta energy: -68.351
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -987.201380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.201380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.471833 (E_RNA)
where:
Base-Base interactions energy: -704.261
where: short stacking energy: -275.461
Base-Backbone interact. energy: -0.730
local terms energy: -284.480694
where:
bonds (distance) C4'-P energy: -43.448
bonds (distance) P-C4' energy: -63.554
flat angles C4'-P-C4' energy: -66.247
flat angles P-C4'-P energy: -31.708
tors. eta vs tors. theta energy: -79.524
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -815.404216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.404216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.465861 (E_RNA)
where:
Base-Base interactions energy: -591.175
where: short stacking energy: -235.538
Base-Backbone interact. energy: -1.114
local terms energy: -238.176174
where:
bonds (distance) C4'-P energy: -43.688
bonds (distance) P-C4' energy: -54.249
flat angles C4'-P-C4' energy: -61.866
flat angles P-C4'-P energy: -28.983
tors. eta vs tors. theta energy: -49.391
Dist. restrs. and SS energy: 15.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1247.895538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.895538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.477604 (E_RNA)
where:
Base-Base interactions energy: -890.492
where: short stacking energy: -369.862
Base-Backbone interact. energy: -0.816
local terms energy: -360.169342
where:
bonds (distance) C4'-P energy: -59.863
bonds (distance) P-C4' energy: -65.916
flat angles C4'-P-C4' energy: -75.822
flat angles P-C4'-P energy: -56.612
tors. eta vs tors. theta energy: -101.957
Dist. restrs. and SS energy: 3.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -1220.385757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.385757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.894754 (E_RNA)
where:
Base-Base interactions energy: -867.528
where: short stacking energy: -338.872
Base-Backbone interact. energy: -1.636
local terms energy: -351.731489
where:
bonds (distance) C4'-P energy: -55.245
bonds (distance) P-C4' energy: -67.575
flat angles C4'-P-C4' energy: -76.260
flat angles P-C4'-P energy: -53.906
tors. eta vs tors. theta energy: -98.746
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: 209
Temperature: 1.028571
Total energy: -1155.248739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.248739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.359858 (E_RNA)
where:
Base-Base interactions energy: -825.198
where: short stacking energy: -348.058
Base-Backbone interact. energy: 0.329
local terms energy: -331.491469
where:
bonds (distance) C4'-P energy: -65.915
bonds (distance) P-C4' energy: -50.133
flat angles C4'-P-C4' energy: -66.465
flat angles P-C4'-P energy: -47.622
tors. eta vs tors. theta energy: -101.355
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: 4, replica: 3
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -1114.455121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.455121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.298699 (E_RNA)
where:
Base-Base interactions energy: -797.766
where: short stacking energy: -317.260
Base-Backbone interact. energy: -0.413
local terms energy: -317.120582
where:
bonds (distance) C4'-P energy: -64.547
bonds (distance) P-C4' energy: -61.625
flat angles C4'-P-C4' energy: -55.507
flat angles P-C4'-P energy: -47.099
tors. eta vs tors. theta energy: -88.342
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: 5, replica: 5
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -1094.783431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.783431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.637596 (E_RNA)
where:
Base-Base interactions energy: -770.670
where: short stacking energy: -329.945
Base-Backbone interact. energy: -2.560
local terms energy: -322.407541
where:
bonds (distance) C4'-P energy: -58.342
bonds (distance) P-C4' energy: -48.760
flat angles C4'-P-C4' energy: -72.684
flat angles P-C4'-P energy: -46.126
tors. eta vs tors. theta energy: -96.495
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: 6, replica: 4
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -1048.740472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.740472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.329597 (E_RNA)
where:
Base-Base interactions energy: -722.675
where: short stacking energy: -295.253
Base-Backbone interact. energy: 0.814
local terms energy: -328.468368
where:
bonds (distance) C4'-P energy: -59.526
bonds (distance) P-C4' energy: -68.737
flat angles C4'-P-C4' energy: -69.832
flat angles P-C4'-P energy: -48.941
tors. eta vs tors. theta energy: -81.432
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -924.671470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.671470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.265143 (E_RNA)
where:
Base-Base interactions energy: -662.396
where: short stacking energy: -255.343
Base-Backbone interact. energy: -0.211
local terms energy: -267.480713
where:
bonds (distance) C4'-P energy: -49.831
bonds (distance) P-C4' energy: -63.028
flat angles C4'-P-C4' energy: -56.837
flat angles P-C4'-P energy: -29.664
tors. eta vs tors. theta energy: -68.120
Dist. restrs. and SS energy: 4.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -826.103210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.103210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.507522 (E_RNA)
where:
Base-Base interactions energy: -585.425
where: short stacking energy: -228.019
Base-Backbone interact. energy: -1.353
local terms energy: -255.729314
where:
bonds (distance) C4'-P energy: -46.354
bonds (distance) P-C4' energy: -55.202
flat angles C4'-P-C4' energy: -53.990
flat angles P-C4'-P energy: -37.081
tors. eta vs tors. theta energy: -63.102
Dist. restrs. and SS energy: 16.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1254.296774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.296774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.260292 (E_RNA)
where:
Base-Base interactions energy: -888.515
where: short stacking energy: -354.555
Base-Backbone interact. energy: -1.001
local terms energy: -367.744028
where:
bonds (distance) C4'-P energy: -66.515
bonds (distance) P-C4' energy: -71.538
flat angles C4'-P-C4' energy: -78.723
flat angles P-C4'-P energy: -47.713
tors. eta vs tors. theta energy: -103.255
Dist. restrs. and SS energy: 2.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -1214.742931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.742931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.499494 (E_RNA)
where:
Base-Base interactions energy: -850.451
where: short stacking energy: -342.703
Base-Backbone interact. energy: -1.878
local terms energy: -363.169844
where:
bonds (distance) C4'-P energy: -68.996
bonds (distance) P-C4' energy: -61.937
flat angles C4'-P-C4' energy: -76.230
flat angles P-C4'-P energy: -55.558
tors. eta vs tors. theta energy: -100.449
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: 3, replica: 1
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -1156.638097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.638097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.883844 (E_RNA)
where:
Base-Base interactions energy: -813.967
where: short stacking energy: -323.649
Base-Backbone interact. energy: 0.122
local terms energy: -343.038393
where:
bonds (distance) C4'-P energy: -66.125
bonds (distance) P-C4' energy: -58.100
flat angles C4'-P-C4' energy: -65.249
flat angles P-C4'-P energy: -54.605
tors. eta vs tors. theta energy: -98.959
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: 3
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -1110.271313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.271313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.225440 (E_RNA)
where:
Base-Base interactions energy: -775.854
where: short stacking energy: -319.446
Base-Backbone interact. energy: -0.900
local terms energy: -334.471193
where:
bonds (distance) C4'-P energy: -67.728
bonds (distance) P-C4' energy: -66.242
flat angles C4'-P-C4' energy: -71.377
flat angles P-C4'-P energy: -39.889
tors. eta vs tors. theta energy: -89.234
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -1044.387184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.387184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.969140 (E_RNA)
where:
Base-Base interactions energy: -735.604
where: short stacking energy: -290.079
Base-Backbone interact. energy: 1.470
local terms energy: -310.835591
where:
bonds (distance) C4'-P energy: -58.762
bonds (distance) P-C4' energy: -57.442
flat angles C4'-P-C4' energy: -64.503
flat angles P-C4'-P energy: -46.133
tors. eta vs tors. theta energy: -83.996
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: 6, replica: 5
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -1068.789475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.789475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.607109 (E_RNA)
where:
Base-Base interactions energy: -758.806
where: short stacking energy: -304.369
Base-Backbone interact. energy: -0.316
local terms energy: -310.484490
where:
bonds (distance) C4'-P energy: -53.785
bonds (distance) P-C4' energy: -55.689
flat angles C4'-P-C4' energy: -66.009
flat angles P-C4'-P energy: -46.657
tors. eta vs tors. theta energy: -88.344
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: 7, replica: 6
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -891.748499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.748499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.575840 (E_RNA)
where:
Base-Base interactions energy: -630.233
where: short stacking energy: -253.393
Base-Backbone interact. energy: 1.496
local terms energy: -265.838498
where:
bonds (distance) C4'-P energy: -55.775
bonds (distance) P-C4' energy: -59.867
flat angles C4'-P-C4' energy: -56.333
flat angles P-C4'-P energy: -31.677
tors. eta vs tors. theta energy: -62.187
Dist. restrs. and SS energy: 2.827 (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: 2
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -812.955788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.955788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.059963 (E_RNA)
where:
Base-Base interactions energy: -586.233
where: short stacking energy: -229.795
Base-Backbone interact. energy: -0.991
local terms energy: -241.835269
where:
bonds (distance) C4'-P energy: -54.049
bonds (distance) P-C4' energy: -48.152
flat angles C4'-P-C4' energy: -49.662
flat angles P-C4'-P energy: -28.767
tors. eta vs tors. theta energy: -61.207
Dist. restrs. and SS energy: 16.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1249.485504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.485504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.388063 (E_RNA)
where:
Base-Base interactions energy: -901.563
where: short stacking energy: -358.814
Base-Backbone interact. energy: -1.164
local terms energy: -349.660934
where:
bonds (distance) C4'-P energy: -61.566
bonds (distance) P-C4' energy: -61.801
flat angles C4'-P-C4' energy: -71.322
flat angles P-C4'-P energy: -52.526
tors. eta vs tors. theta energy: -102.446
Dist. restrs. and SS energy: 2.903 (S_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: 211
Temperature: 0.964286
Total energy: -1215.882398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.882398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.446338 (E_RNA)
where:
Base-Base interactions energy: -869.927
where: short stacking energy: -350.097
Base-Backbone interact. energy: -0.781
local terms energy: -345.739062
where:
bonds (distance) C4'-P energy: -53.390
bonds (distance) P-C4' energy: -70.554
flat angles C4'-P-C4' energy: -79.895
flat angles P-C4'-P energy: -45.666
tors. eta vs tors. theta energy: -96.235
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: 3, replica: 1
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -1171.274077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.274077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.833388 (E_RNA)
where:
Base-Base interactions energy: -836.258
where: short stacking energy: -340.811
Base-Backbone interact. energy: -1.528
local terms energy: -334.047370
where:
bonds (distance) C4'-P energy: -56.298
bonds (distance) P-C4' energy: -62.629
flat angles C4'-P-C4' energy: -69.337
flat angles P-C4'-P energy: -47.702
tors. eta vs tors. theta energy: -98.082
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: 4, replica: 4
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -1054.999584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.999584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.831352 (E_RNA)
where:
Base-Base interactions energy: -723.949
where: short stacking energy: -288.920
Base-Backbone interact. energy: 1.564
local terms energy: -333.446368
where:
bonds (distance) C4'-P energy: -64.301
bonds (distance) P-C4' energy: -67.171
flat angles C4'-P-C4' energy: -64.217
flat angles P-C4'-P energy: -46.400
tors. eta vs tors. theta energy: -91.357
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -1085.660406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.660406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.330950 (E_RNA)
where:
Base-Base interactions energy: -754.836
where: short stacking energy: -316.117
Base-Backbone interact. energy: -1.786
local terms energy: -330.708829
where:
bonds (distance) C4'-P energy: -50.165
bonds (distance) P-C4' energy: -64.003
flat angles C4'-P-C4' energy: -75.370
flat angles P-C4'-P energy: -52.412
tors. eta vs tors. theta energy: -88.759
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -1070.517267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.517267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.200165 (E_RNA)
where:
Base-Base interactions energy: -739.177
where: short stacking energy: -303.386
Base-Backbone interact. energy: -1.539
local terms energy: -330.483957
where:
bonds (distance) C4'-P energy: -58.453
bonds (distance) P-C4' energy: -58.317
flat angles C4'-P-C4' energy: -70.866
flat angles P-C4'-P energy: -49.549
tors. eta vs tors. theta energy: -93.299
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: 7, replica: 6
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -925.355294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.355294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.930395 (E_RNA)
where:
Base-Base interactions energy: -659.523
where: short stacking energy: -258.184
Base-Backbone interact. energy: 1.937
local terms energy: -272.343684
where:
bonds (distance) C4'-P energy: -52.436
bonds (distance) P-C4' energy: -59.562
flat angles C4'-P-C4' energy: -68.868
flat angles P-C4'-P energy: -26.758
tors. eta vs tors. theta energy: -64.719
Dist. restrs. and SS energy: 4.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -820.166682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.166682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.686320 (E_RNA)
where:
Base-Base interactions energy: -566.760
where: short stacking energy: -226.964
Base-Backbone interact. energy: -1.082
local terms energy: -265.844864
where:
bonds (distance) C4'-P energy: -67.241
bonds (distance) P-C4' energy: -53.958
flat angles C4'-P-C4' energy: -60.192
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -59.714
Dist. restrs. and SS energy: 13.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1244.741942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.741942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.290794 (E_RNA)
where:
Base-Base interactions energy: -897.670
where: short stacking energy: -355.761
Base-Backbone interact. energy: 0.767
local terms energy: -351.387815
where:
bonds (distance) C4'-P energy: -66.791
bonds (distance) P-C4' energy: -63.380
flat angles C4'-P-C4' energy: -70.638
flat angles P-C4'-P energy: -55.229
tors. eta vs tors. theta energy: -95.350
Dist. restrs. and SS energy: 3.549 (S_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: 212
Temperature: 0.964286
Total energy: -1225.687975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.687975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.234332 (E_RNA)
where:
Base-Base interactions energy: -876.170
where: short stacking energy: -354.001
Base-Backbone interact. energy: -1.146
local terms energy: -348.918395
where:
bonds (distance) C4'-P energy: -67.043
bonds (distance) P-C4' energy: -59.524
flat angles C4'-P-C4' energy: -73.686
flat angles P-C4'-P energy: -49.721
tors. eta vs tors. theta energy: -98.944
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: 3, replica: 1
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -1166.561831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.561831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.385101 (E_RNA)
where:
Base-Base interactions energy: -823.697
where: short stacking energy: -328.545
Base-Backbone interact. energy: -0.061
local terms energy: -343.627176
where:
bonds (distance) C4'-P energy: -68.725
bonds (distance) P-C4' energy: -59.029
flat angles C4'-P-C4' energy: -74.291
flat angles P-C4'-P energy: -49.073
tors. eta vs tors. theta energy: -92.510
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -1060.666369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.666369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.547548 (E_RNA)
where:
Base-Base interactions energy: -739.372
where: short stacking energy: -295.442
Base-Backbone interact. energy: -0.409
local terms energy: -322.765769
where:
bonds (distance) C4'-P energy: -60.464
bonds (distance) P-C4' energy: -70.103
flat angles C4'-P-C4' energy: -63.655
flat angles P-C4'-P energy: -49.570
tors. eta vs tors. theta energy: -78.974
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -1057.856859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.856859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.259659 (E_RNA)
where:
Base-Base interactions energy: -731.144
where: short stacking energy: -295.240
Base-Backbone interact. energy: -0.614
local terms energy: -326.502359
where:
bonds (distance) C4'-P energy: -56.412
bonds (distance) P-C4' energy: -68.748
flat angles C4'-P-C4' energy: -73.276
flat angles P-C4'-P energy: -37.656
tors. eta vs tors. theta energy: -90.411
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: 5
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -1049.471728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.471728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.186291 (E_RNA)
where:
Base-Base interactions energy: -740.481
where: short stacking energy: -302.669
Base-Backbone interact. energy: 3.058
local terms energy: -312.763034
where:
bonds (distance) C4'-P energy: -57.830
bonds (distance) P-C4' energy: -60.653
flat angles C4'-P-C4' energy: -73.170
flat angles P-C4'-P energy: -43.378
tors. eta vs tors. theta energy: -77.732
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -946.839136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.839136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.854344 (E_RNA)
where:
Base-Base interactions energy: -669.911
where: short stacking energy: -270.314
Base-Backbone interact. energy: 0.700
local terms energy: -281.643253
where:
bonds (distance) C4'-P energy: -47.319
bonds (distance) P-C4' energy: -58.404
flat angles C4'-P-C4' energy: -57.985
flat angles P-C4'-P energy: -43.380
tors. eta vs tors. theta energy: -74.556
Dist. restrs. and SS energy: 4.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -829.619653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.619653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.575550 (E_RNA)
where:
Base-Base interactions energy: -607.989
where: short stacking energy: -258.145
Base-Backbone interact. energy: -1.281
local terms energy: -234.305623
where:
bonds (distance) C4'-P energy: -43.670
bonds (distance) P-C4' energy: -39.357
flat angles C4'-P-C4' energy: -57.010
flat angles P-C4'-P energy: -34.319
tors. eta vs tors. theta energy: -59.951
Dist. restrs. and SS energy: 13.956 (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: 8
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1243.335372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.335372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.647943 (E_RNA)
where:
Base-Base interactions energy: -894.818
where: short stacking energy: -355.394
Base-Backbone interact. energy: 0.155
local terms energy: -351.984798
where:
bonds (distance) C4'-P energy: -64.091
bonds (distance) P-C4' energy: -61.013
flat angles C4'-P-C4' energy: -75.462
flat angles P-C4'-P energy: -55.189
tors. eta vs tors. theta energy: -96.231
Dist. restrs. and SS energy: 3.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -1235.894916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.894916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.467235 (E_RNA)
where:
Base-Base interactions energy: -875.409
where: short stacking energy: -366.257
Base-Backbone interact. energy: 0.455
local terms energy: -361.513324
where:
bonds (distance) C4'-P energy: -60.237
bonds (distance) P-C4' energy: -58.239
flat angles C4'-P-C4' energy: -75.125
flat angles P-C4'-P energy: -60.609
tors. eta vs tors. theta energy: -107.304
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: 3, replica: 1
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -1168.671547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.671547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.850223 (E_RNA)
where:
Base-Base interactions energy: -820.763
where: short stacking energy: -334.657
Base-Backbone interact. energy: 0.154
local terms energy: -349.240560
where:
bonds (distance) C4'-P energy: -69.446
bonds (distance) P-C4' energy: -62.852
flat angles C4'-P-C4' energy: -74.816
flat angles P-C4'-P energy: -49.272
tors. eta vs tors. theta energy: -92.855
Dist. restrs. and SS energy: 1.179 (S_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: 213
Temperature: 1.092857
Total energy: -1079.365282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.365282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.186361 (E_RNA)
where:
Base-Base interactions energy: -755.222
where: short stacking energy: -309.722
Base-Backbone interact. energy: 1.407
local terms energy: -326.372187
where:
bonds (distance) C4'-P energy: -64.703
bonds (distance) P-C4' energy: -61.196
flat angles C4'-P-C4' energy: -62.491
flat angles P-C4'-P energy: -49.539
tors. eta vs tors. theta energy: -88.443
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: 5, replica: 4
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -1053.262756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.262756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.787225 (E_RNA)
where:
Base-Base interactions energy: -742.627
where: short stacking energy: -314.744
Base-Backbone interact. energy: -0.579
local terms energy: -310.841630
where:
bonds (distance) C4'-P energy: -48.156
bonds (distance) P-C4' energy: -68.138
flat angles C4'-P-C4' energy: -62.476
flat angles P-C4'-P energy: -49.949
tors. eta vs tors. theta energy: -82.122
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -1061.541587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.541587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.421339 (E_RNA)
where:
Base-Base interactions energy: -743.034
where: short stacking energy: -306.699
Base-Backbone interact. energy: -0.348
local terms energy: -319.039423
where:
bonds (distance) C4'-P energy: -61.008
bonds (distance) P-C4' energy: -46.711
flat angles C4'-P-C4' energy: -72.009
flat angles P-C4'-P energy: -52.288
tors. eta vs tors. theta energy: -87.023
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: 7, replica: 6
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -959.314622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.314622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.084255 (E_RNA)
where:
Base-Base interactions energy: -675.929
where: short stacking energy: -262.163
Base-Backbone interact. energy: -0.653
local terms energy: -287.946316
where:
bonds (distance) C4'-P energy: -48.646
bonds (distance) P-C4' energy: -66.033
flat angles C4'-P-C4' energy: -62.785
flat angles P-C4'-P energy: -43.255
tors. eta vs tors. theta energy: -67.227
Dist. restrs. and SS energy: 2.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -847.269214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.269214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.553099 (E_RNA)
where:
Base-Base interactions energy: -608.552
where: short stacking energy: -250.469
Base-Backbone interact. energy: 3.507
local terms energy: -260.507657
where:
bonds (distance) C4'-P energy: -50.283
bonds (distance) P-C4' energy: -48.102
flat angles C4'-P-C4' energy: -62.713
flat angles P-C4'-P energy: -30.954
tors. eta vs tors. theta energy: -68.455
Dist. restrs. and SS energy: 18.284 (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: 8
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -1254.402549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.402549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.234691 (E_RNA)
where:
Base-Base interactions energy: -902.647
where: short stacking energy: -361.861
Base-Backbone interact. energy: -0.481
local terms energy: -354.106845
where:
bonds (distance) C4'-P energy: -62.858
bonds (distance) P-C4' energy: -64.289
flat angles C4'-P-C4' energy: -73.762
flat angles P-C4'-P energy: -54.465
tors. eta vs tors. theta energy: -98.733
Dist. restrs. and SS energy: 2.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -1251.717787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.717787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.991407 (E_RNA)
where:
Base-Base interactions energy: -896.575
where: short stacking energy: -360.598
Base-Backbone interact. energy: 1.945
local terms energy: -357.361217
where:
bonds (distance) C4'-P energy: -63.364
bonds (distance) P-C4' energy: -58.521
flat angles C4'-P-C4' energy: -76.485
flat angles P-C4'-P energy: -56.562
tors. eta vs tors. theta energy: -102.431
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: 1
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -1166.768220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.768220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.720395 (E_RNA)
where:
Base-Base interactions energy: -841.664
where: short stacking energy: -336.353
Base-Backbone interact. energy: -0.734
local terms energy: -327.173511
where:
bonds (distance) C4'-P energy: -71.706
bonds (distance) P-C4' energy: -47.298
flat angles C4'-P-C4' energy: -71.236
flat angles P-C4'-P energy: -49.552
tors. eta vs tors. theta energy: -87.381
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -1109.070271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.070271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.288105 (E_RNA)
where:
Base-Base interactions energy: -793.235
where: short stacking energy: -331.351
Base-Backbone interact. energy: -0.207
local terms energy: -316.846095
where:
bonds (distance) C4'-P energy: -59.219
bonds (distance) P-C4' energy: -54.881
flat angles C4'-P-C4' energy: -73.302
flat angles P-C4'-P energy: -34.753
tors. eta vs tors. theta energy: -94.691
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: 5, replica: 4
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -1058.797762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.797762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.487892 (E_RNA)
where:
Base-Base interactions energy: -750.713
where: short stacking energy: -304.467
Base-Backbone interact. energy: 0.593
local terms energy: -309.368675
where:
bonds (distance) C4'-P energy: -51.519
bonds (distance) P-C4' energy: -66.733
flat angles C4'-P-C4' energy: -58.878
flat angles P-C4'-P energy: -53.002
tors. eta vs tors. theta energy: -79.238
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: 5
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -1011.400111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.400111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.661358 (E_RNA)
where:
Base-Base interactions energy: -720.418
where: short stacking energy: -306.190
Base-Backbone interact. energy: -1.059
local terms energy: -291.184325
where:
bonds (distance) C4'-P energy: -48.648
bonds (distance) P-C4' energy: -56.575
flat angles C4'-P-C4' energy: -62.783
flat angles P-C4'-P energy: -43.021
tors. eta vs tors. theta energy: -80.157
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -949.429453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.429453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.221166 (E_RNA)
where:
Base-Base interactions energy: -676.768
where: short stacking energy: -263.368
Base-Backbone interact. energy: -1.422
local terms energy: -274.030698
where:
bonds (distance) C4'-P energy: -56.197
bonds (distance) P-C4' energy: -55.178
flat angles C4'-P-C4' energy: -58.250
flat angles P-C4'-P energy: -31.812
tors. eta vs tors. theta energy: -72.594
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -845.509642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.509642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.713619 (E_RNA)
where:
Base-Base interactions energy: -601.305
where: short stacking energy: -246.791
Base-Backbone interact. energy: -1.409
local terms energy: -261.999512
where:
bonds (distance) C4'-P energy: -50.758
bonds (distance) P-C4' energy: -56.218
flat angles C4'-P-C4' energy: -54.280
flat angles P-C4'-P energy: -41.244
tors. eta vs tors. theta energy: -59.500
Dist. restrs. and SS energy: 19.204 (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: 8
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -1266.314587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.314587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.846510 (E_RNA)
where:
Base-Base interactions energy: -909.599
where: short stacking energy: -369.296
Base-Backbone interact. energy: -1.950
local terms energy: -358.297881
where:
bonds (distance) C4'-P energy: -66.008
bonds (distance) P-C4' energy: -63.046
flat angles C4'-P-C4' energy: -79.799
flat angles P-C4'-P energy: -45.894
tors. eta vs tors. theta energy: -103.551
Dist. restrs. and SS energy: 3.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -1247.055338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.055338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.928405 (E_RNA)
where:
Base-Base interactions energy: -871.273
where: short stacking energy: -361.423
Base-Backbone interact. energy: -0.465
local terms energy: -376.189832
where:
bonds (distance) C4'-P energy: -63.900
bonds (distance) P-C4' energy: -71.189
flat angles C4'-P-C4' energy: -77.131
flat angles P-C4'-P energy: -55.006
tors. eta vs tors. theta energy: -108.964
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -1180.937319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.937319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.321695 (E_RNA)
where:
Base-Base interactions energy: -843.932
where: short stacking energy: -324.753
Base-Backbone interact. energy: 0.286
local terms energy: -337.675772
where:
bonds (distance) C4'-P energy: -54.474
bonds (distance) P-C4' energy: -69.841
flat angles C4'-P-C4' energy: -70.962
flat angles P-C4'-P energy: -45.603
tors. eta vs tors. theta energy: -96.796
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: 4, replica: 3
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -1110.248318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.248318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.945685 (E_RNA)
where:
Base-Base interactions energy: -782.932
where: short stacking energy: -329.801
Base-Backbone interact. energy: -0.104
local terms energy: -327.910272
where:
bonds (distance) C4'-P energy: -53.928
bonds (distance) P-C4' energy: -60.623
flat angles C4'-P-C4' energy: -66.088
flat angles P-C4'-P energy: -49.173
tors. eta vs tors. theta energy: -98.098
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: 5, replica: 4
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -1054.643702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.643702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.679138 (E_RNA)
where:
Base-Base interactions energy: -745.485
where: short stacking energy: -315.473
Base-Backbone interact. energy: -0.854
local terms energy: -309.340351
where:
bonds (distance) C4'-P energy: -54.457
bonds (distance) P-C4' energy: -61.020
flat angles C4'-P-C4' energy: -69.073
flat angles P-C4'-P energy: -38.988
tors. eta vs tors. theta energy: -85.802
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -1058.031436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.031436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.689862 (E_RNA)
where:
Base-Base interactions energy: -743.822
where: short stacking energy: -304.480
Base-Backbone interact. energy: -1.387
local terms energy: -313.481089
where:
bonds (distance) C4'-P energy: -49.630
bonds (distance) P-C4' energy: -54.093
flat angles C4'-P-C4' energy: -67.911
flat angles P-C4'-P energy: -52.589
tors. eta vs tors. theta energy: -89.257
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: 7, replica: 6
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -904.831415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.831415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.959749 (E_RNA)
where:
Base-Base interactions energy: -641.314
where: short stacking energy: -256.427
Base-Backbone interact. energy: 3.419
local terms energy: -271.064851
where:
bonds (distance) C4'-P energy: -48.269
bonds (distance) P-C4' energy: -55.342
flat angles C4'-P-C4' energy: -58.180
flat angles P-C4'-P energy: -46.534
tors. eta vs tors. theta energy: -62.739
Dist. restrs. and SS energy: 4.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -810.854926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.854926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.872651 (E_RNA)
where:
Base-Base interactions energy: -563.285
where: short stacking energy: -227.579
Base-Backbone interact. energy: -1.009
local terms energy: -264.578818
where:
bonds (distance) C4'-P energy: -49.437
bonds (distance) P-C4' energy: -61.600
flat angles C4'-P-C4' energy: -61.985
flat angles P-C4'-P energy: -42.555
tors. eta vs tors. theta energy: -49.003
Dist. restrs. and SS energy: 18.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1253.521471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.521471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.204891 (E_RNA)
where:
Base-Base interactions energy: -874.128
where: short stacking energy: -362.810
Base-Backbone interact. energy: -0.740
local terms energy: -379.337381
where:
bonds (distance) C4'-P energy: -61.257
bonds (distance) P-C4' energy: -75.736
flat angles C4'-P-C4' energy: -81.995
flat angles P-C4'-P energy: -55.409
tors. eta vs tors. theta energy: -104.940
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -1247.559814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.559814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.498143 (E_RNA)
where:
Base-Base interactions energy: -903.052
where: short stacking energy: -365.738
Base-Backbone interact. energy: -0.470
local terms energy: -346.975996
where:
bonds (distance) C4'-P energy: -72.540
bonds (distance) P-C4' energy: -56.011
flat angles C4'-P-C4' energy: -74.475
flat angles P-C4'-P energy: -44.374
tors. eta vs tors. theta energy: -99.577
Dist. restrs. and SS energy: 2.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -1187.895317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.895317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.362695 (E_RNA)
where:
Base-Base interactions energy: -857.393
where: short stacking energy: -334.153
Base-Backbone interact. energy: 0.139
local terms energy: -331.248448
where:
bonds (distance) C4'-P energy: -50.476
bonds (distance) P-C4' energy: -59.904
flat angles C4'-P-C4' energy: -70.255
flat angles P-C4'-P energy: -49.999
tors. eta vs tors. theta energy: -100.614
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -1096.095980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.095980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.827644 (E_RNA)
where:
Base-Base interactions energy: -755.804
where: short stacking energy: -309.900
Base-Backbone interact. energy: -1.196
local terms energy: -339.827635
where:
bonds (distance) C4'-P energy: -64.048
bonds (distance) P-C4' energy: -54.311
flat angles C4'-P-C4' energy: -72.153
flat angles P-C4'-P energy: -52.949
tors. eta vs tors. theta energy: -96.367
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: 5
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -1041.708916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.708916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.491809 (E_RNA)
where:
Base-Base interactions energy: -737.370
where: short stacking energy: -291.195
Base-Backbone interact. energy: -1.481
local terms energy: -303.640826
where:
bonds (distance) C4'-P energy: -61.659
bonds (distance) P-C4' energy: -54.134
flat angles C4'-P-C4' energy: -60.880
flat angles P-C4'-P energy: -40.913
tors. eta vs tors. theta energy: -86.055
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: 6, replica: 4
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -1024.127591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.127591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.731667 (E_RNA)
where:
Base-Base interactions energy: -730.094
where: short stacking energy: -300.413
Base-Backbone interact. energy: 0.518
local terms energy: -296.155645
where:
bonds (distance) C4'-P energy: -60.243
bonds (distance) P-C4' energy: -51.149
flat angles C4'-P-C4' energy: -57.209
flat angles P-C4'-P energy: -42.319
tors. eta vs tors. theta energy: -85.236
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -942.991798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.991798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.462371 (E_RNA)
where:
Base-Base interactions energy: -682.713
where: short stacking energy: -264.689
Base-Backbone interact. energy: 6.780
local terms energy: -270.529231
where:
bonds (distance) C4'-P energy: -53.578
bonds (distance) P-C4' energy: -50.111
flat angles C4'-P-C4' energy: -61.103
flat angles P-C4'-P energy: -41.971
tors. eta vs tors. theta energy: -63.767
Dist. restrs. and SS energy: 3.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -822.634964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.634964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.067702 (E_RNA)
where:
Base-Base interactions energy: -576.763
where: short stacking energy: -235.975
Base-Backbone interact. energy: 1.759
local terms energy: -262.063673
where:
bonds (distance) C4'-P energy: -46.342
bonds (distance) P-C4' energy: -63.012
flat angles C4'-P-C4' energy: -45.195
flat angles P-C4'-P energy: -41.557
tors. eta vs tors. theta energy: -65.958
Dist. restrs. and SS energy: 14.433 (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: 7
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1264.958392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.958392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.554806 (E_RNA)
where:
Base-Base interactions energy: -882.992
where: short stacking energy: -363.748
Base-Backbone interact. energy: -0.155
local terms energy: -382.408153
where:
bonds (distance) C4'-P energy: -70.950
bonds (distance) P-C4' energy: -67.833
flat angles C4'-P-C4' energy: -78.022
flat angles P-C4'-P energy: -57.152
tors. eta vs tors. theta energy: -108.450
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: 2, replica: 8
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -1213.593298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.593298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.638082 (E_RNA)
where:
Base-Base interactions energy: -885.249
where: short stacking energy: -352.475
Base-Backbone interact. energy: -1.335
local terms energy: -330.053371
where:
bonds (distance) C4'-P energy: -58.765
bonds (distance) P-C4' energy: -69.130
flat angles C4'-P-C4' energy: -60.291
flat angles P-C4'-P energy: -44.056
tors. eta vs tors. theta energy: -97.811
Dist. restrs. and SS energy: 3.045 (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: 1
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -1172.124740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.124740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.057752 (E_RNA)
where:
Base-Base interactions energy: -834.454
where: short stacking energy: -333.352
Base-Backbone interact. energy: 3.270
local terms energy: -341.873734
where:
bonds (distance) C4'-P energy: -56.039
bonds (distance) P-C4' energy: -68.422
flat angles C4'-P-C4' energy: -73.430
flat angles P-C4'-P energy: -44.265
tors. eta vs tors. theta energy: -99.717
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -1110.288879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.288879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.822295 (E_RNA)
where:
Base-Base interactions energy: -773.734
where: short stacking energy: -313.606
Base-Backbone interact. energy: -0.898
local terms energy: -336.190264
where:
bonds (distance) C4'-P energy: -67.674
bonds (distance) P-C4' energy: -61.204
flat angles C4'-P-C4' energy: -64.088
flat angles P-C4'-P energy: -54.208
tors. eta vs tors. theta energy: -89.016
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: 3
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -1092.039060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.039060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.413898 (E_RNA)
where:
Base-Base interactions energy: -763.174
where: short stacking energy: -325.756
Base-Backbone interact. energy: -1.096
local terms energy: -329.144103
where:
bonds (distance) C4'-P energy: -60.483
bonds (distance) P-C4' energy: -64.022
flat angles C4'-P-C4' energy: -69.483
flat angles P-C4'-P energy: -47.992
tors. eta vs tors. theta energy: -87.165
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -974.411705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.411705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.774438 (E_RNA)
where:
Base-Base interactions energy: -689.119
where: short stacking energy: -276.209
Base-Backbone interact. energy: -1.721
local terms energy: -288.023255
where:
bonds (distance) C4'-P energy: -55.838
bonds (distance) P-C4' energy: -69.672
flat angles C4'-P-C4' energy: -56.206
flat angles P-C4'-P energy: -39.791
tors. eta vs tors. theta energy: -66.517
Dist. restrs. and SS energy: 4.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -983.962663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.962663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.475399 (E_RNA)
where:
Base-Base interactions energy: -704.313
where: short stacking energy: -293.715
Base-Backbone interact. energy: 0.727
local terms energy: -280.889073
where:
bonds (distance) C4'-P energy: -62.123
bonds (distance) P-C4' energy: -37.851
flat angles C4'-P-C4' energy: -57.439
flat angles P-C4'-P energy: -46.048
tors. eta vs tors. theta energy: -77.428
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: 217
Temperature: 1.350000
Total energy: -787.749691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.749691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.500460 (E_RNA)
where:
Base-Base interactions energy: -553.282
where: short stacking energy: -218.477
Base-Backbone interact. energy: 5.097
local terms energy: -251.315231
where:
bonds (distance) C4'-P energy: -53.723
bonds (distance) P-C4' energy: -58.197
flat angles C4'-P-C4' energy: -49.158
flat angles P-C4'-P energy: -29.166
tors. eta vs tors. theta energy: -61.072
Dist. restrs. and SS energy: 11.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -1262.339209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.339209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.520593 (E_RNA)
where:
Base-Base interactions energy: -901.266
where: short stacking energy: -373.451
Base-Backbone interact. energy: 0.030
local terms energy: -362.285030
where:
bonds (distance) C4'-P energy: -58.206
bonds (distance) P-C4' energy: -71.284
flat angles C4'-P-C4' energy: -71.604
flat angles P-C4'-P energy: -57.283
tors. eta vs tors. theta energy: -103.907
Dist. restrs. and SS energy: 1.181 (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: 218
Temperature: 0.964286
Total energy: -1217.844014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.844014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.891610 (E_RNA)
where:
Base-Base interactions energy: -866.758
where: short stacking energy: -343.451
Base-Backbone interact. energy: 0.884
local terms energy: -355.018243
where:
bonds (distance) C4'-P energy: -68.566
bonds (distance) P-C4' energy: -68.805
flat angles C4'-P-C4' energy: -75.294
flat angles P-C4'-P energy: -43.960
tors. eta vs tors. theta energy: -98.393
Dist. restrs. and SS energy: 3.048 (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: 1
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -1181.865173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.865173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.129522 (E_RNA)
where:
Base-Base interactions energy: -837.398
where: short stacking energy: -331.029
Base-Backbone interact. energy: -1.844
local terms energy: -343.887794
where:
bonds (distance) C4'-P energy: -66.446
bonds (distance) P-C4' energy: -63.283
flat angles C4'-P-C4' energy: -71.827
flat angles P-C4'-P energy: -44.980
tors. eta vs tors. theta energy: -97.351
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -1093.305664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.305664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.662927 (E_RNA)
where:
Base-Base interactions energy: -748.152
where: short stacking energy: -316.966
Base-Backbone interact. energy: -2.783
local terms energy: -343.728541
where:
bonds (distance) C4'-P energy: -61.333
bonds (distance) P-C4' energy: -59.217
flat angles C4'-P-C4' energy: -77.841
flat angles P-C4'-P energy: -51.346
tors. eta vs tors. theta energy: -93.991
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: 5, replica: 3
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -1097.128036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.128036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.137029 (E_RNA)
where:
Base-Base interactions energy: -777.485
where: short stacking energy: -315.287
Base-Backbone interact. energy: -0.795
local terms energy: -319.857352
where:
bonds (distance) C4'-P energy: -58.121
bonds (distance) P-C4' energy: -60.066
flat angles C4'-P-C4' energy: -63.186
flat angles P-C4'-P energy: -46.475
tors. eta vs tors. theta energy: -92.009
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -973.004686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.004686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.103245 (E_RNA)
where:
Base-Base interactions energy: -681.060
where: short stacking energy: -271.016
Base-Backbone interact. energy: -0.382
local terms energy: -296.660927
where:
bonds (distance) C4'-P energy: -61.030
bonds (distance) P-C4' energy: -54.804
flat angles C4'-P-C4' energy: -63.492
flat angles P-C4'-P energy: -44.818
tors. eta vs tors. theta energy: -72.517
Dist. restrs. and SS energy: 5.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -976.352835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.352835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.209201 (E_RNA)
where:
Base-Base interactions energy: -694.378
where: short stacking energy: -274.318
Base-Backbone interact. energy: 0.993
local terms energy: -285.364385
where:
bonds (distance) C4'-P energy: -51.591
bonds (distance) P-C4' energy: -49.895
flat angles C4'-P-C4' energy: -65.943
flat angles P-C4'-P energy: -42.653
tors. eta vs tors. theta energy: -75.283
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -806.010824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.010824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.808913 (E_RNA)
where:
Base-Base interactions energy: -581.718
where: short stacking energy: -227.551
Base-Backbone interact. energy: 4.152
local terms energy: -241.242917
where:
bonds (distance) C4'-P energy: -41.431
bonds (distance) P-C4' energy: -56.970
flat angles C4'-P-C4' energy: -50.574
flat angles P-C4'-P energy: -31.909
tors. eta vs tors. theta energy: -60.359
Dist. restrs. and SS energy: 12.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1267.760091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.760091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.460202 (E_RNA)
where:
Base-Base interactions energy: -892.354
where: short stacking energy: -371.497
Base-Backbone interact. energy: -0.988
local terms energy: -375.118389
where:
bonds (distance) C4'-P energy: -62.209
bonds (distance) P-C4' energy: -68.799
flat angles C4'-P-C4' energy: -72.942
flat angles P-C4'-P energy: -62.921
tors. eta vs tors. theta energy: -108.248
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: 2, replica: 8
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -1221.194343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.194343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.892458 (E_RNA)
where:
Base-Base interactions energy: -855.565
where: short stacking energy: -326.737
Base-Backbone interact. energy: -0.281
local terms energy: -367.046892
where:
bonds (distance) C4'-P energy: -69.398
bonds (distance) P-C4' energy: -65.540
flat angles C4'-P-C4' energy: -81.117
flat angles P-C4'-P energy: -54.840
tors. eta vs tors. theta energy: -96.152
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -1195.460377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.460377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.353805 (E_RNA)
where:
Base-Base interactions energy: -845.637
where: short stacking energy: -331.294
Base-Backbone interact. energy: -0.637
local terms energy: -350.328213
where:
bonds (distance) C4'-P energy: -61.310
bonds (distance) P-C4' energy: -63.264
flat angles C4'-P-C4' energy: -80.929
flat angles P-C4'-P energy: -45.100
tors. eta vs tors. theta energy: -99.726
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -1115.227815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.227815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.083008 (E_RNA)
where:
Base-Base interactions energy: -787.630
where: short stacking energy: -330.780
Base-Backbone interact. energy: -0.273
local terms energy: -328.180289
where:
bonds (distance) C4'-P energy: -62.165
bonds (distance) P-C4' energy: -53.569
flat angles C4'-P-C4' energy: -75.537
flat angles P-C4'-P energy: -46.047
tors. eta vs tors. theta energy: -90.861
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -1081.626959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.626959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.137321 (E_RNA)
where:
Base-Base interactions energy: -764.702
where: short stacking energy: -314.542
Base-Backbone interact. energy: 0.171
local terms energy: -317.606571
where:
bonds (distance) C4'-P energy: -58.253
bonds (distance) P-C4' energy: -49.995
flat angles C4'-P-C4' energy: -69.137
flat angles P-C4'-P energy: -44.479
tors. eta vs tors. theta energy: -95.743
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: 6, replica: 4
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -1049.945177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.945177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.993193 (E_RNA)
where:
Base-Base interactions energy: -744.236
where: short stacking energy: -301.597
Base-Backbone interact. energy: 0.792
local terms energy: -307.549124
where:
bonds (distance) C4'-P energy: -58.154
bonds (distance) P-C4' energy: -68.761
flat angles C4'-P-C4' energy: -57.694
flat angles P-C4'-P energy: -37.622
tors. eta vs tors. theta energy: -85.319
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: 7, replica: 6
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -981.985929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.985929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.475761 (E_RNA)
where:
Base-Base interactions energy: -687.840
where: short stacking energy: -285.535
Base-Backbone interact. energy: -0.393
local terms energy: -297.242346
where:
bonds (distance) C4'-P energy: -55.066
bonds (distance) P-C4' energy: -59.344
flat angles C4'-P-C4' energy: -69.325
flat angles P-C4'-P energy: -43.080
tors. eta vs tors. theta energy: -70.427
Dist. restrs. and SS energy: 3.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -824.050386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.050386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.116051 (E_RNA)
where:
Base-Base interactions energy: -584.760
where: short stacking energy: -237.090
Base-Backbone interact. energy: 0.138
local terms energy: -256.493889
where:
bonds (distance) C4'-P energy: -61.426
bonds (distance) P-C4' energy: -43.824
flat angles C4'-P-C4' energy: -45.213
flat angles P-C4'-P energy: -35.317
tors. eta vs tors. theta energy: -70.714
Dist. restrs. and SS energy: 17.066 (S_DIST_RNA)
chem. 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: -1224.078395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.078395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.831342 (E_RNA)
where:
Base-Base interactions energy: -867.347
where: short stacking energy: -346.200
Base-Backbone interact. energy: -0.393
local terms energy: -359.091759
where:
bonds (distance) C4'-P energy: -67.948
bonds (distance) P-C4' energy: -73.028
flat angles C4'-P-C4' energy: -77.578
flat angles P-C4'-P energy: -46.645
tors. eta vs tors. theta energy: -93.893
Dist. restrs. and SS energy: 2.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -1217.963686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.963686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.035219 (E_RNA)
where:
Base-Base interactions energy: -858.240
where: short stacking energy: -356.635
Base-Backbone interact. energy: -1.020
local terms energy: -359.775766
where:
bonds (distance) C4'-P energy: -63.572
bonds (distance) P-C4' energy: -71.358
flat angles C4'-P-C4' energy: -71.377
flat angles P-C4'-P energy: -54.246
tors. eta vs tors. theta energy: -99.223
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: 220
Temperature: 1.028571
Total energy: -1195.260960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.260960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.637689 (E_RNA)
where:
Base-Base interactions energy: -853.513
where: short stacking energy: -348.416
Base-Backbone interact. energy: -1.490
local terms energy: -340.633965
where:
bonds (distance) C4'-P energy: -56.299
bonds (distance) P-C4' energy: -58.128
flat angles C4'-P-C4' energy: -75.570
flat angles P-C4'-P energy: -51.805
tors. eta vs tors. theta energy: -98.832
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: 220
Temperature: 1.092857
Total energy: -1102.164626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.164626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.141194 (E_RNA)
where:
Base-Base interactions energy: -767.950
where: short stacking energy: -319.722
Base-Backbone interact. energy: -0.130
local terms energy: -335.061371
where:
bonds (distance) C4'-P energy: -63.609
bonds (distance) P-C4' energy: -62.623
flat angles C4'-P-C4' energy: -68.910
flat angles P-C4'-P energy: -49.304
tors. eta vs tors. theta energy: -90.615
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: 5, replica: 5
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -1093.838242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.838242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.570090 (E_RNA)
where:
Base-Base interactions energy: -759.451
where: short stacking energy: -326.245
Base-Backbone interact. energy: -0.744
local terms energy: -334.375606
where:
bonds (distance) C4'-P energy: -62.844
bonds (distance) P-C4' energy: -50.631
flat angles C4'-P-C4' energy: -73.486
flat angles P-C4'-P energy: -50.630
tors. eta vs tors. theta energy: -96.785
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: 6, replica: 4
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -1041.646419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.646419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.620090 (E_RNA)
where:
Base-Base interactions energy: -751.221
where: short stacking energy: -310.100
Base-Backbone interact. energy: -1.364
local terms energy: -290.077571
where:
bonds (distance) C4'-P energy: -46.279
bonds (distance) P-C4' energy: -51.289
flat angles C4'-P-C4' energy: -62.467
flat angles P-C4'-P energy: -46.047
tors. eta vs tors. theta energy: -83.996
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -921.100238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.100238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.756729 (E_RNA)
where:
Base-Base interactions energy: -667.927
where: short stacking energy: -262.974
Base-Backbone interact. energy: -0.773
local terms energy: -256.057233
where:
bonds (distance) C4'-P energy: -46.755
bonds (distance) P-C4' energy: -58.253
flat angles C4'-P-C4' energy: -62.102
flat angles P-C4'-P energy: -21.557
tors. eta vs tors. theta energy: -67.389
Dist. restrs. and SS energy: 3.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -836.024337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.024337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.114183 (E_RNA)
where:
Base-Base interactions energy: -593.237
where: short stacking energy: -226.387
Base-Backbone interact. energy: 2.240
local terms energy: -255.117568
where:
bonds (distance) C4'-P energy: -60.845
bonds (distance) P-C4' energy: -45.172
flat angles C4'-P-C4' energy: -48.389
flat angles P-C4'-P energy: -36.658
tors. eta vs tors. theta energy: -64.054
Dist. restrs. and SS energy: 10.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1210.371023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.371023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.256339 (E_RNA)
where:
Base-Base interactions energy: -873.738
where: short stacking energy: -357.759
Base-Backbone interact. energy: -0.454
local terms energy: -339.064292
where:
bonds (distance) C4'-P energy: -58.874
bonds (distance) P-C4' energy: -61.377
flat angles C4'-P-C4' energy: -77.255
flat angles P-C4'-P energy: -43.725
tors. eta vs tors. theta energy: -97.833
Dist. restrs. and SS energy: 2.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -1197.563069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.381986 (E_RNA)
where:
Base-Base interactions energy: -854.720
where: short stacking energy: -345.075
Base-Backbone interact. energy: -0.495
local terms energy: -343.167350
where:
bonds (distance) C4'-P energy: -46.993
bonds (distance) P-C4' energy: -68.556
flat angles C4'-P-C4' energy: -76.680
flat angles P-C4'-P energy: -49.588
tors. eta vs tors. theta energy: -101.352
Dist. restrs. and SS energy: 0.819 (S_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: 221
Temperature: 1.028571
Total energy: -1194.551322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.551322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.193599 (E_RNA)
where:
Base-Base interactions energy: -840.711
where: short stacking energy: -339.409
Base-Backbone interact. energy: 0.764
local terms energy: -355.245947
where:
bonds (distance) C4'-P energy: -64.912
bonds (distance) P-C4' energy: -58.564
flat angles C4'-P-C4' energy: -79.500
flat angles P-C4'-P energy: -45.892
tors. eta vs tors. theta energy: -106.378
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: 4, replica: 3
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -1114.221665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.221665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.783513 (E_RNA)
where:
Base-Base interactions energy: -767.708
where: short stacking energy: -312.032
Base-Backbone interact. energy: -0.284
local terms energy: -346.791300
where:
bonds (distance) C4'-P energy: -61.406
bonds (distance) P-C4' energy: -64.167
flat angles C4'-P-C4' energy: -71.631
flat angles P-C4'-P energy: -54.405
tors. eta vs tors. theta energy: -95.183
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: 5
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -1070.939926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.939926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.951253 (E_RNA)
where:
Base-Base interactions energy: -739.958
where: short stacking energy: -318.363
Base-Backbone interact. energy: -0.727
local terms energy: -331.266473
where:
bonds (distance) C4'-P energy: -61.092
bonds (distance) P-C4' energy: -60.527
flat angles C4'-P-C4' energy: -71.140
flat angles P-C4'-P energy: -54.200
tors. eta vs tors. theta energy: -84.308
Dist. restrs. and SS energy: 1.011 (S_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: 221
Temperature: 1.221429
Total energy: -1046.065373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.065373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.939461 (E_RNA)
where:
Base-Base interactions energy: -742.063
where: short stacking energy: -292.651
Base-Backbone interact. energy: 0.878
local terms energy: -305.753737
where:
bonds (distance) C4'-P energy: -43.793
bonds (distance) P-C4' energy: -60.474
flat angles C4'-P-C4' energy: -69.100
flat angles P-C4'-P energy: -48.520
tors. eta vs tors. theta energy: -83.867
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: 7, replica: 6
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -898.756498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.756498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.161288 (E_RNA)
where:
Base-Base interactions energy: -654.208
where: short stacking energy: -250.772
Base-Backbone interact. energy: 0.405
local terms energy: -248.358273
where:
bonds (distance) C4'-P energy: -38.678
bonds (distance) P-C4' energy: -49.334
flat angles C4'-P-C4' energy: -49.463
flat angles P-C4'-P energy: -44.270
tors. eta vs tors. theta energy: -66.612
Dist. restrs. and SS energy: 3.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -814.126550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.126550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.636256 (E_RNA)
where:
Base-Base interactions energy: -573.089
where: short stacking energy: -240.589
Base-Backbone interact. energy: -1.681
local terms energy: -258.865744
where:
bonds (distance) C4'-P energy: -52.887
bonds (distance) P-C4' energy: -55.685
flat angles C4'-P-C4' energy: -55.888
flat angles P-C4'-P energy: -29.549
tors. eta vs tors. theta energy: -64.856
Dist. restrs. and SS energy: 19.510 (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: 222
Temperature: 0.900000
Total energy: -1213.097449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.097449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.923454 (E_RNA)
where:
Base-Base interactions energy: -872.917
where: short stacking energy: -361.148
Base-Backbone interact. energy: -0.758
local terms energy: -342.247659
where:
bonds (distance) C4'-P energy: -62.908
bonds (distance) P-C4' energy: -61.892
flat angles C4'-P-C4' energy: -77.040
flat angles P-C4'-P energy: -44.595
tors. eta vs tors. theta energy: -95.812
Dist. restrs. and SS energy: 2.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -1202.175528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.175528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.509370 (E_RNA)
where:
Base-Base interactions energy: -856.736
where: short stacking energy: -352.352
Base-Backbone interact. energy: 1.402
local terms energy: -347.175058
where:
bonds (distance) C4'-P energy: -59.370
bonds (distance) P-C4' energy: -60.268
flat angles C4'-P-C4' energy: -70.634
flat angles P-C4'-P energy: -56.346
tors. eta vs tors. theta energy: -100.558
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: 7
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -1183.332521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.332521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.838428 (E_RNA)
where:
Base-Base interactions energy: -830.916
where: short stacking energy: -334.718
Base-Backbone interact. energy: -1.387
local terms energy: -351.536072
where:
bonds (distance) C4'-P energy: -63.702
bonds (distance) P-C4' energy: -58.854
flat angles C4'-P-C4' energy: -77.931
flat angles P-C4'-P energy: -51.653
tors. eta vs tors. theta energy: -99.396
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: 4, replica: 3
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -1110.294807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.294807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.227781 (E_RNA)
where:
Base-Base interactions energy: -771.028
where: short stacking energy: -325.940
Base-Backbone interact. energy: -0.395
local terms energy: -339.804788
where:
bonds (distance) C4'-P energy: -48.634
bonds (distance) P-C4' energy: -57.505
flat angles C4'-P-C4' energy: -80.247
flat angles P-C4'-P energy: -51.772
tors. eta vs tors. theta energy: -101.647
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -1074.706565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.706565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.698448 (E_RNA)
where:
Base-Base interactions energy: -740.216
where: short stacking energy: -315.234
Base-Backbone interact. energy: -0.389
local terms energy: -335.093081
where:
bonds (distance) C4'-P energy: -61.592
bonds (distance) P-C4' energy: -63.888
flat angles C4'-P-C4' energy: -69.550
flat angles P-C4'-P energy: -45.067
tors. eta vs tors. theta energy: -94.996
Dist. restrs. and SS energy: 0.992 (S_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: 222
Temperature: 1.221429
Total energy: -1053.135699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.135699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.804539 (E_RNA)
where:
Base-Base interactions energy: -737.673
where: short stacking energy: -291.718
Base-Backbone interact. energy: -0.882
local terms energy: -316.249517
where:
bonds (distance) C4'-P energy: -57.545
bonds (distance) P-C4' energy: -58.625
flat angles C4'-P-C4' energy: -69.263
flat angles P-C4'-P energy: -46.507
tors. eta vs tors. theta energy: -84.310
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -912.687960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.687960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.329293 (E_RNA)
where:
Base-Base interactions energy: -662.650
where: short stacking energy: -250.431
Base-Backbone interact. energy: 0.451
local terms energy: -253.130296
where:
bonds (distance) C4'-P energy: -37.191
bonds (distance) P-C4' energy: -57.722
flat angles C4'-P-C4' energy: -64.226
flat angles P-C4'-P energy: -32.534
tors. eta vs tors. theta energy: -61.458
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -827.100398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.100398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.557564 (E_RNA)
where:
Base-Base interactions energy: -594.314
where: short stacking energy: -234.853
Base-Backbone interact. energy: 2.545
local terms energy: -246.787672
where:
bonds (distance) C4'-P energy: -45.669
bonds (distance) P-C4' energy: -53.887
flat angles C4'-P-C4' energy: -49.073
flat angles P-C4'-P energy: -35.660
tors. eta vs tors. theta energy: -62.499
Dist. restrs. and SS energy: 11.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1225.318040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.318040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.907252 (E_RNA)
where:
Base-Base interactions energy: -869.108
where: short stacking energy: -364.010
Base-Backbone interact. energy: 0.289
local terms energy: -360.088600
where:
bonds (distance) C4'-P energy: -70.059
bonds (distance) P-C4' energy: -62.360
flat angles C4'-P-C4' energy: -78.063
flat angles P-C4'-P energy: -49.637
tors. eta vs tors. theta energy: -99.970
Dist. restrs. and SS energy: 3.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -1217.009841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.009841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.874513 (E_RNA)
where:
Base-Base interactions energy: -850.197
where: short stacking energy: -343.798
Base-Backbone interact. energy: -0.787
local terms energy: -366.890445
where:
bonds (distance) C4'-P energy: -66.695
bonds (distance) P-C4' energy: -67.420
flat angles C4'-P-C4' energy: -78.648
flat angles P-C4'-P energy: -57.543
tors. eta vs tors. theta energy: -96.585
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -1216.815454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.815454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.586226 (E_RNA)
where:
Base-Base interactions energy: -866.840
where: short stacking energy: -341.752
Base-Backbone interact. energy: -1.421
local terms energy: -349.325923
where:
bonds (distance) C4'-P energy: -54.771
bonds (distance) P-C4' energy: -62.797
flat angles C4'-P-C4' energy: -72.448
flat angles P-C4'-P energy: -52.951
tors. eta vs tors. theta energy: -106.358
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: 4, replica: 4
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -1094.075976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.075976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.176993 (E_RNA)
where:
Base-Base interactions energy: -769.524
where: short stacking energy: -323.263
Base-Backbone interact. energy: 0.249
local terms energy: -325.902159
where:
bonds (distance) C4'-P energy: -60.793
bonds (distance) P-C4' energy: -54.117
flat angles C4'-P-C4' energy: -70.120
flat angles P-C4'-P energy: -46.566
tors. eta vs tors. theta energy: -94.306
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -1075.169909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.169909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.588676 (E_RNA)
where:
Base-Base interactions energy: -734.371
where: short stacking energy: -302.086
Base-Backbone interact. energy: -0.282
local terms energy: -341.934888
where:
bonds (distance) C4'-P energy: -71.232
bonds (distance) P-C4' energy: -60.597
flat angles C4'-P-C4' energy: -63.627
flat angles P-C4'-P energy: -52.088
tors. eta vs tors. theta energy: -94.391
Dist. restrs. and SS energy: 1.419 (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: 5
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -1039.476605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.476605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.146482 (E_RNA)
where:
Base-Base interactions energy: -742.572
where: short stacking energy: -309.253
Base-Backbone interact. energy: 1.870
local terms energy: -301.444656
where:
bonds (distance) C4'-P energy: -41.416
bonds (distance) P-C4' energy: -58.095
flat angles C4'-P-C4' energy: -69.424
flat angles P-C4'-P energy: -49.804
tors. eta vs tors. theta energy: -82.705
Dist. restrs. and SS energy: 2.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -862.950605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.950605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.836783 (E_RNA)
where:
Base-Base interactions energy: -642.524
where: short stacking energy: -249.349
Base-Backbone interact. energy: -2.564
local terms energy: -226.749613
where:
bonds (distance) C4'-P energy: -37.411
bonds (distance) P-C4' energy: -40.831
flat angles C4'-P-C4' energy: -56.672
flat angles P-C4'-P energy: -36.032
tors. eta vs tors. theta energy: -55.805
Dist. restrs. and SS energy: 8.886 (S_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: 223
Temperature: 1.350000
Total energy: -824.330315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.330315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.845694 (E_RNA)
where:
Base-Base interactions energy: -583.936
where: short stacking energy: -241.809
Base-Backbone interact. energy: -0.674
local terms energy: -255.236294
where:
bonds (distance) C4'-P energy: -47.038
bonds (distance) P-C4' energy: -50.887
flat angles C4'-P-C4' energy: -60.855
flat angles P-C4'-P energy: -41.737
tors. eta vs tors. theta energy: -54.720
Dist. restrs. and SS energy: 15.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1225.944068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.944068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.642993 (E_RNA)
where:
Base-Base interactions energy: -864.820
where: short stacking energy: -360.402
Base-Backbone interact. energy: -1.384
local terms energy: -363.439109
where:
bonds (distance) C4'-P energy: -71.025
bonds (distance) P-C4' energy: -70.671
flat angles C4'-P-C4' energy: -72.689
flat angles P-C4'-P energy: -48.459
tors. eta vs tors. theta energy: -100.595
Dist. restrs. and SS energy: 3.699 (S_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: 224
Temperature: 0.964286
Total energy: -1175.966403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.966403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.042815 (E_RNA)
where:
Base-Base interactions energy: -841.190
where: short stacking energy: -344.253
Base-Backbone interact. energy: 0.411
local terms energy: -336.263789
where:
bonds (distance) C4'-P energy: -69.892
bonds (distance) P-C4' energy: -60.631
flat angles C4'-P-C4' energy: -72.707
flat angles P-C4'-P energy: -42.427
tors. eta vs tors. theta energy: -90.606
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: 3, replica: 7
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -1193.130702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.130702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.775492 (E_RNA)
where:
Base-Base interactions energy: -832.713
where: short stacking energy: -338.014
Base-Backbone interact. energy: -0.388
local terms energy: -360.674552
where:
bonds (distance) C4'-P energy: -61.465
bonds (distance) P-C4' energy: -64.413
flat angles C4'-P-C4' energy: -68.561
flat angles P-C4'-P energy: -56.431
tors. eta vs tors. theta energy: -109.805
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: 4
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -1130.769167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.769167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.468544 (E_RNA)
where:
Base-Base interactions energy: -804.208
where: short stacking energy: -338.444
Base-Backbone interact. energy: -0.593
local terms energy: -326.668205
where:
bonds (distance) C4'-P energy: -58.782
bonds (distance) P-C4' energy: -54.576
flat angles C4'-P-C4' energy: -67.693
flat angles P-C4'-P energy: -47.917
tors. eta vs tors. theta energy: -97.700
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: 5, replica: 3
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -1069.355769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.355769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.447665 (E_RNA)
where:
Base-Base interactions energy: -734.885
where: short stacking energy: -293.843
Base-Backbone interact. energy: -0.321
local terms energy: -335.241895
where:
bonds (distance) C4'-P energy: -66.997
bonds (distance) P-C4' energy: -67.294
flat angles C4'-P-C4' energy: -65.829
flat angles P-C4'-P energy: -46.648
tors. eta vs tors. theta energy: -88.474
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -1027.661795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.661795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.948923 (E_RNA)
where:
Base-Base interactions energy: -740.231
where: short stacking energy: -295.435
Base-Backbone interact. energy: -0.779
local terms energy: -287.938664
where:
bonds (distance) C4'-P energy: -48.960
bonds (distance) P-C4' energy: -41.466
flat angles C4'-P-C4' energy: -74.128
flat angles P-C4'-P energy: -46.025
tors. eta vs tors. theta energy: -77.359
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -929.113676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.113676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.730911 (E_RNA)
where:
Base-Base interactions energy: -679.755
where: short stacking energy: -260.759
Base-Backbone interact. energy: -1.232
local terms energy: -250.743133
where:
bonds (distance) C4'-P energy: -56.202
bonds (distance) P-C4' energy: -33.728
flat angles C4'-P-C4' energy: -59.402
flat angles P-C4'-P energy: -41.303
tors. eta vs tors. theta energy: -60.108
Dist. restrs. and SS energy: 2.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -831.773515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.773515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.531078 (E_RNA)
where:
Base-Base interactions energy: -612.593
where: short stacking energy: -247.204
Base-Backbone interact. energy: 5.232
local terms energy: -243.169729
where:
bonds (distance) C4'-P energy: -42.311
bonds (distance) P-C4' energy: -54.950
flat angles C4'-P-C4' energy: -46.554
flat angles P-C4'-P energy: -38.393
tors. eta vs tors. theta energy: -60.962
Dist. restrs. and SS energy: 18.758 (S_DIST_RNA)
chem. 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: -1220.475727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.475727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.682140 (E_RNA)
where:
Base-Base interactions energy: -867.367
where: short stacking energy: -357.799
Base-Backbone interact. energy: -0.834
local terms energy: -356.481906
where:
bonds (distance) C4'-P energy: -65.413
bonds (distance) P-C4' energy: -65.079
flat angles C4'-P-C4' energy: -76.205
flat angles P-C4'-P energy: -46.050
tors. eta vs tors. theta energy: -103.735
Dist. restrs. and SS energy: 4.206 (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: 1
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -1191.795865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.795865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.270213 (E_RNA)
where:
Base-Base interactions energy: -841.152
where: short stacking energy: -350.324
Base-Backbone interact. energy: 0.007
local terms energy: -351.596343
where:
bonds (distance) C4'-P energy: -61.167
bonds (distance) P-C4' energy: -66.852
flat angles C4'-P-C4' energy: -70.699
flat angles P-C4'-P energy: -55.458
tors. eta vs tors. theta energy: -97.421
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -1183.548767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.548767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.937129 (E_RNA)
where:
Base-Base interactions energy: -844.440
where: short stacking energy: -333.291
Base-Backbone interact. energy: -0.064
local terms energy: -339.433487
where:
bonds (distance) C4'-P energy: -62.125
bonds (distance) P-C4' energy: -57.725
flat angles C4'-P-C4' energy: -70.917
flat angles P-C4'-P energy: -45.663
tors. eta vs tors. theta energy: -103.003
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: 4, replica: 4
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -1091.917581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.917581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.473103 (E_RNA)
where:
Base-Base interactions energy: -779.246
where: short stacking energy: -320.198
Base-Backbone interact. energy: -1.960
local terms energy: -311.267764
where:
bonds (distance) C4'-P energy: -47.003
bonds (distance) P-C4' energy: -59.569
flat angles C4'-P-C4' energy: -63.543
flat angles P-C4'-P energy: -48.415
tors. eta vs tors. theta energy: -92.738
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: 5, replica: 3
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -1090.767198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.767198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.918149 (E_RNA)
where:
Base-Base interactions energy: -786.344
where: short stacking energy: -309.076
Base-Backbone interact. energy: -0.776
local terms energy: -304.797649
where:
bonds (distance) C4'-P energy: -52.983
bonds (distance) P-C4' energy: -64.393
flat angles C4'-P-C4' energy: -60.864
flat angles P-C4'-P energy: -42.383
tors. eta vs tors. theta energy: -84.174
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -949.157081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.157081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.599971 (E_RNA)
where:
Base-Base interactions energy: -657.740
where: short stacking energy: -258.831
Base-Backbone interact. energy: 4.265
local terms energy: -298.125515
where:
bonds (distance) C4'-P energy: -56.378
bonds (distance) P-C4' energy: -62.547
flat angles C4'-P-C4' energy: -65.803
flat angles P-C4'-P energy: -48.080
tors. eta vs tors. theta energy: -65.316
Dist. restrs. and SS energy: 2.443 (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: 225
Temperature: 1.285714
Total energy: -986.299984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.299984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.125188 (E_RNA)
where:
Base-Base interactions energy: -704.619
where: short stacking energy: -279.182
Base-Backbone interact. energy: -0.765
local terms energy: -282.740913
where:
bonds (distance) C4'-P energy: -42.492
bonds (distance) P-C4' energy: -59.309
flat angles C4'-P-C4' energy: -55.005
flat angles P-C4'-P energy: -51.831
tors. eta vs tors. theta energy: -74.104
Dist. restrs. and SS energy: 1.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -836.592379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.592379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.114389 (E_RNA)
where:
Base-Base interactions energy: -578.134
where: short stacking energy: -222.667
Base-Backbone interact. energy: 1.434
local terms energy: -269.413786
where:
bonds (distance) C4'-P energy: -51.633
bonds (distance) P-C4' energy: -62.760
flat angles C4'-P-C4' energy: -57.919
flat angles P-C4'-P energy: -36.225
tors. eta vs tors. theta energy: -60.876
Dist. restrs. and SS energy: 9.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1222.692996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.692996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.321922 (E_RNA)
where:
Base-Base interactions energy: -870.928
where: short stacking energy: -355.504
Base-Backbone interact. energy: -0.176
local terms energy: -352.218481
where:
bonds (distance) C4'-P energy: -65.656
bonds (distance) P-C4' energy: -62.359
flat angles C4'-P-C4' energy: -71.993
flat angles P-C4'-P energy: -48.726
tors. eta vs tors. theta energy: -103.484
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: 2, replica: 8
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -1196.003375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.003375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.031151 (E_RNA)
where:
Base-Base interactions energy: -838.003
where: short stacking energy: -334.982
Base-Backbone interact. energy: -0.567
local terms energy: -361.461187
where:
bonds (distance) C4'-P energy: -72.043
bonds (distance) P-C4' energy: -64.155
flat angles C4'-P-C4' energy: -78.006
flat angles P-C4'-P energy: -48.466
tors. eta vs tors. theta energy: -98.792
Dist. restrs. and SS energy: 4.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -1180.072355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.072355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.738478 (E_RNA)
where:
Base-Base interactions energy: -840.165
where: short stacking energy: -332.059
Base-Backbone interact. energy: -0.726
local terms energy: -339.847104
where:
bonds (distance) C4'-P energy: -41.748
bonds (distance) P-C4' energy: -69.922
flat angles C4'-P-C4' energy: -66.980
flat angles P-C4'-P energy: -57.248
tors. eta vs tors. theta energy: -103.948
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: 4, replica: 4
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -1079.879062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.879062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.524607 (E_RNA)
where:
Base-Base interactions energy: -770.681
where: short stacking energy: -319.710
Base-Backbone interact. energy: -0.230
local terms energy: -309.613414
where:
bonds (distance) C4'-P energy: -48.544
bonds (distance) P-C4' energy: -58.340
flat angles C4'-P-C4' energy: -62.968
flat angles P-C4'-P energy: -51.849
tors. eta vs tors. theta energy: -87.912
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: 3
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -1106.053272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.053272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.966833 (E_RNA)
where:
Base-Base interactions energy: -782.896
where: short stacking energy: -318.042
Base-Backbone interact. energy: -0.771
local terms energy: -323.300542
where:
bonds (distance) C4'-P energy: -52.013
bonds (distance) P-C4' energy: -69.125
flat angles C4'-P-C4' energy: -70.508
flat angles P-C4'-P energy: -41.705
tors. eta vs tors. theta energy: -89.949
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: 6
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -961.590419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.590419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.211479 (E_RNA)
where:
Base-Base interactions energy: -680.784
where: short stacking energy: -276.565
Base-Backbone interact. energy: -0.729
local terms energy: -284.698950
where:
bonds (distance) C4'-P energy: -58.998
bonds (distance) P-C4' energy: -53.602
flat angles C4'-P-C4' energy: -65.571
flat angles P-C4'-P energy: -34.967
tors. eta vs tors. theta energy: -71.561
Dist. restrs. and SS energy: 4.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -983.835469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.835469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.643758 (E_RNA)
where:
Base-Base interactions energy: -697.925
where: short stacking energy: -280.870
Base-Backbone interact. energy: -0.757
local terms energy: -286.961410
where:
bonds (distance) C4'-P energy: -48.097
bonds (distance) P-C4' energy: -57.482
flat angles C4'-P-C4' energy: -64.731
flat angles P-C4'-P energy: -37.958
tors. eta vs tors. theta energy: -78.694
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -838.294372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.294372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.726100 (E_RNA)
where:
Base-Base interactions energy: -582.814
where: short stacking energy: -235.714
Base-Backbone interact. energy: 0.095
local terms energy: -270.006797
where:
bonds (distance) C4'-P energy: -45.798
bonds (distance) P-C4' energy: -51.908
flat angles C4'-P-C4' energy: -62.067
flat angles P-C4'-P energy: -44.935
tors. eta vs tors. theta energy: -65.298
Dist. restrs. and SS energy: 14.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1234.526612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.526612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.892046 (E_RNA)
where:
Base-Base interactions energy: -886.224
where: short stacking energy: -351.134
Base-Backbone interact. energy: -0.920
local terms energy: -348.820667
where:
bonds (distance) C4'-P energy: -69.231
bonds (distance) P-C4' energy: -65.782
flat angles C4'-P-C4' energy: -67.299
flat angles P-C4'-P energy: -47.837
tors. eta vs tors. theta energy: -98.671
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -1196.304741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.304741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.870953 (E_RNA)
where:
Base-Base interactions energy: -854.997
where: short stacking energy: -350.906
Base-Backbone interact. energy: -0.284
local terms energy: -344.590001
where:
bonds (distance) C4'-P energy: -52.048
bonds (distance) P-C4' energy: -63.273
flat angles C4'-P-C4' energy: -68.635
flat angles P-C4'-P energy: -53.824
tors. eta vs tors. theta energy: -106.810
Dist. restrs. and SS energy: 3.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -1192.554528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.554528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.453246 (E_RNA)
where:
Base-Base interactions energy: -837.348
where: short stacking energy: -358.992
Base-Backbone interact. energy: -0.406
local terms energy: -355.699569
where:
bonds (distance) C4'-P energy: -60.672
bonds (distance) P-C4' energy: -65.161
flat angles C4'-P-C4' energy: -77.247
flat angles P-C4'-P energy: -48.377
tors. eta vs tors. theta energy: -104.244
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -1115.469627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.469627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.314934 (E_RNA)
where:
Base-Base interactions energy: -782.614
where: short stacking energy: -319.002
Base-Backbone interact. energy: -1.944
local terms energy: -331.757095
where:
bonds (distance) C4'-P energy: -63.665
bonds (distance) P-C4' energy: -55.293
flat angles C4'-P-C4' energy: -69.453
flat angles P-C4'-P energy: -48.098
tors. eta vs tors. theta energy: -95.248
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: 5, replica: 4
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -1094.784231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.784231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.299477 (E_RNA)
where:
Base-Base interactions energy: -745.921
where: short stacking energy: -304.382
Base-Backbone interact. energy: -0.338
local terms energy: -349.040477
where:
bonds (distance) C4'-P energy: -62.165
bonds (distance) P-C4' energy: -70.084
flat angles C4'-P-C4' energy: -77.259
flat angles P-C4'-P energy: -48.460
tors. eta vs tors. theta energy: -91.072
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: 6, replica: 5
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -1063.883330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.883330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.813618 (E_RNA)
where:
Base-Base interactions energy: -765.185
where: short stacking energy: -312.660
Base-Backbone interact. energy: -0.174
local terms energy: -299.454383
where:
bonds (distance) C4'-P energy: -43.344
bonds (distance) P-C4' energy: -57.972
flat angles C4'-P-C4' energy: -70.577
flat angles P-C4'-P energy: -34.363
tors. eta vs tors. theta energy: -93.199
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: 7, replica: 6
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -914.608165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.608165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.462326 (E_RNA)
where:
Base-Base interactions energy: -650.924
where: short stacking energy: -244.761
Base-Backbone interact. energy: 6.790
local terms energy: -274.328158
where:
bonds (distance) C4'-P energy: -55.817
bonds (distance) P-C4' energy: -59.874
flat angles C4'-P-C4' energy: -62.527
flat angles P-C4'-P energy: -37.165
tors. eta vs tors. theta energy: -58.946
Dist. restrs. and SS energy: 3.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -857.225058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.225058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.411509 (E_RNA)
where:
Base-Base interactions energy: -614.420
where: short stacking energy: -253.832
Base-Backbone interact. energy: 1.568
local terms energy: -256.558822
where:
bonds (distance) C4'-P energy: -50.851
bonds (distance) P-C4' energy: -46.820
flat angles C4'-P-C4' energy: -60.383
flat angles P-C4'-P energy: -27.087
tors. eta vs tors. theta energy: -71.417
Dist. restrs. and SS energy: 12.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -1236.474464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.474464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.123744 (E_RNA)
where:
Base-Base interactions energy: -886.169
where: short stacking energy: -380.366
Base-Backbone interact. energy: -1.462
local terms energy: -351.493418
where:
bonds (distance) C4'-P energy: -62.181
bonds (distance) P-C4' energy: -69.039
flat angles C4'-P-C4' energy: -67.719
flat angles P-C4'-P energy: -49.536
tors. eta vs tors. theta energy: -103.017
Dist. restrs. and SS energy: 2.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -1196.111407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.111407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.823262 (E_RNA)
where:
Base-Base interactions energy: -847.286
where: short stacking energy: -338.188
Base-Backbone interact. energy: -0.507
local terms energy: -349.030324
where:
bonds (distance) C4'-P energy: -60.979
bonds (distance) P-C4' energy: -58.050
flat angles C4'-P-C4' energy: -75.242
flat angles P-C4'-P energy: -55.897
tors. eta vs tors. theta energy: -98.861
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -1193.604671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.604671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.744856 (E_RNA)
where:
Base-Base interactions energy: -846.173
where: short stacking energy: -362.448
Base-Backbone interact. energy: -0.391
local terms energy: -348.180944
where:
bonds (distance) C4'-P energy: -58.259
bonds (distance) P-C4' energy: -66.928
flat angles C4'-P-C4' energy: -76.597
flat angles P-C4'-P energy: -43.179
tors. eta vs tors. theta energy: -103.218
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -1122.022656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.022656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.436408 (E_RNA)
where:
Base-Base interactions energy: -792.010
where: short stacking energy: -314.476
Base-Backbone interact. energy: -0.994
local terms energy: -329.432592
where:
bonds (distance) C4'-P energy: -53.422
bonds (distance) P-C4' energy: -67.841
flat angles C4'-P-C4' energy: -68.033
flat angles P-C4'-P energy: -40.579
tors. eta vs tors. theta energy: -99.557
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: 5, replica: 5
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -1110.796535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.796535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.984818 (E_RNA)
where:
Base-Base interactions energy: -780.686
where: short stacking energy: -322.369
Base-Backbone interact. energy: -0.675
local terms energy: -330.623932
where:
bonds (distance) C4'-P energy: -47.229
bonds (distance) P-C4' energy: -62.276
flat angles C4'-P-C4' energy: -75.264
flat angles P-C4'-P energy: -53.329
tors. eta vs tors. theta energy: -92.526
Dist. restrs. and SS energy: 1.188 (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: 4
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -1059.956068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.956068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.938277 (E_RNA)
where:
Base-Base interactions energy: -774.759
where: short stacking energy: -317.675
Base-Backbone interact. energy: 2.041
local terms energy: -288.219936
where:
bonds (distance) C4'-P energy: -46.261
bonds (distance) P-C4' energy: -63.609
flat angles C4'-P-C4' energy: -56.454
flat angles P-C4'-P energy: -40.054
tors. eta vs tors. theta energy: -81.841
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -941.964330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.964330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.547875 (E_RNA)
where:
Base-Base interactions energy: -671.724
where: short stacking energy: -274.321
Base-Backbone interact. energy: -1.652
local terms energy: -276.172370
where:
bonds (distance) C4'-P energy: -50.290
bonds (distance) P-C4' energy: -55.846
flat angles C4'-P-C4' energy: -58.018
flat angles P-C4'-P energy: -45.128
tors. eta vs tors. theta energy: -66.891
Dist. restrs. and SS energy: 7.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -811.280032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.280032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.110538 (E_RNA)
where:
Base-Base interactions energy: -556.677
where: short stacking energy: -205.012
Base-Backbone interact. energy: -0.196
local terms energy: -265.237035
where:
bonds (distance) C4'-P energy: -63.929
bonds (distance) P-C4' energy: -59.557
flat angles C4'-P-C4' energy: -50.244
flat angles P-C4'-P energy: -30.672
tors. eta vs tors. theta energy: -60.836
Dist. restrs. and SS energy: 10.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1252.083879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.083879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.747247 (E_RNA)
where:
Base-Base interactions energy: -887.844
where: short stacking energy: -366.848
Base-Backbone interact. energy: 0.794
local terms energy: -366.697242
where:
bonds (distance) C4'-P energy: -62.847
bonds (distance) P-C4' energy: -70.285
flat angles C4'-P-C4' energy: -72.790
flat angles P-C4'-P energy: -56.879
tors. eta vs tors. theta energy: -103.895
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -1204.804767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.804767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.322292 (E_RNA)
where:
Base-Base interactions energy: -857.615
where: short stacking energy: -355.558
Base-Backbone interact. energy: -0.469
local terms energy: -347.239113
where:
bonds (distance) C4'-P energy: -63.132
bonds (distance) P-C4' energy: -57.370
flat angles C4'-P-C4' energy: -76.813
flat angles P-C4'-P energy: -49.135
tors. eta vs tors. theta energy: -100.789
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: 3, replica: 1
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -1197.875503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.875503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.682741 (E_RNA)
where:
Base-Base interactions energy: -862.947
where: short stacking energy: -342.789
Base-Backbone interact. energy: -0.638
local terms energy: -335.097786
where:
bonds (distance) C4'-P energy: -67.053
bonds (distance) P-C4' energy: -54.012
flat angles C4'-P-C4' energy: -67.939
flat angles P-C4'-P energy: -47.518
tors. eta vs tors. theta energy: -98.576
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: 4, replica: 5
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -1127.583804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.583804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.629078 (E_RNA)
where:
Base-Base interactions energy: -798.512
where: short stacking energy: -320.678
Base-Backbone interact. energy: -1.184
local terms energy: -328.933463
where:
bonds (distance) C4'-P energy: -58.015
bonds (distance) P-C4' energy: -52.822
flat angles C4'-P-C4' energy: -72.035
flat angles P-C4'-P energy: -52.972
tors. eta vs tors. theta energy: -93.089
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -1080.303479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.303479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.038476 (E_RNA)
where:
Base-Base interactions energy: -769.509
where: short stacking energy: -314.828
Base-Backbone interact. energy: 0.885
local terms energy: -312.414913
where:
bonds (distance) C4'-P energy: -41.093
bonds (distance) P-C4' energy: -60.176
flat angles C4'-P-C4' energy: -68.183
flat angles P-C4'-P energy: -46.803
tors. eta vs tors. theta energy: -96.161
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: 6, replica: 4
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -1064.567700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.567700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.433857 (E_RNA)
where:
Base-Base interactions energy: -758.875
where: short stacking energy: -316.255
Base-Backbone interact. energy: -1.202
local terms energy: -305.356614
where:
bonds (distance) C4'-P energy: -56.609
bonds (distance) P-C4' energy: -51.890
flat angles C4'-P-C4' energy: -62.780
flat angles P-C4'-P energy: -43.555
tors. eta vs tors. theta energy: -90.522
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: 7, replica: 6
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -946.342799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.342799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.585824 (E_RNA)
where:
Base-Base interactions energy: -677.420
where: short stacking energy: -272.923
Base-Backbone interact. energy: -0.546
local terms energy: -275.619456
where:
bonds (distance) C4'-P energy: -58.747
bonds (distance) P-C4' energy: -59.554
flat angles C4'-P-C4' energy: -56.873
flat angles P-C4'-P energy: -34.040
tors. eta vs tors. theta energy: -66.405
Dist. restrs. and SS energy: 7.243 (S_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: 229
Temperature: 1.350000
Total energy: -858.000218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.000218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.476682 (E_RNA)
where:
Base-Base interactions energy: -592.460
where: short stacking energy: -234.692
Base-Backbone interact. energy: -0.196
local terms energy: -278.820661
where:
bonds (distance) C4'-P energy: -53.770
bonds (distance) P-C4' energy: -59.195
flat angles C4'-P-C4' energy: -66.299
flat angles P-C4'-P energy: -28.950
tors. eta vs tors. theta energy: -70.606
Dist. restrs. and SS energy: 13.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1235.680311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.680311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.795872 (E_RNA)
where:
Base-Base interactions energy: -880.131
where: short stacking energy: -367.309
Base-Backbone interact. energy: -0.374
local terms energy: -355.290333
where:
bonds (distance) C4'-P energy: -62.290
bonds (distance) P-C4' energy: -65.751
flat angles C4'-P-C4' energy: -76.977
flat angles P-C4'-P energy: -42.243
tors. eta vs tors. theta energy: -108.030
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: 2, replica: 8
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -1209.929149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.929149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.999499 (E_RNA)
where:
Base-Base interactions energy: -845.793
where: short stacking energy: -351.291
Base-Backbone interact. energy: -0.114
local terms energy: -366.092735
where:
bonds (distance) C4'-P energy: -52.727
bonds (distance) P-C4' energy: -72.295
flat angles C4'-P-C4' energy: -80.373
flat angles P-C4'-P energy: -53.738
tors. eta vs tors. theta energy: -106.959
Dist. restrs. and SS energy: 2.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -1174.986949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.986949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.515024 (E_RNA)
where:
Base-Base interactions energy: -822.966
where: short stacking energy: -344.398
Base-Backbone interact. energy: -0.578
local terms energy: -351.971544
where:
bonds (distance) C4'-P energy: -57.314
bonds (distance) P-C4' energy: -69.949
flat angles C4'-P-C4' energy: -76.282
flat angles P-C4'-P energy: -49.094
tors. eta vs tors. theta energy: -99.332
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: 5
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -1139.252137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.252137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.962625 (E_RNA)
where:
Base-Base interactions energy: -797.578
where: short stacking energy: -333.693
Base-Backbone interact. energy: 2.469
local terms energy: -344.854474
where:
bonds (distance) C4'-P energy: -62.383
bonds (distance) P-C4' energy: -68.592
flat angles C4'-P-C4' energy: -72.628
flat angles P-C4'-P energy: -54.646
tors. eta vs tors. theta energy: -86.606
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: 5, replica: 4
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -1057.875787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.875787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.746047 (E_RNA)
where:
Base-Base interactions energy: -752.499
where: short stacking energy: -310.296
Base-Backbone interact. energy: -0.961
local terms energy: -305.285676
where:
bonds (distance) C4'-P energy: -48.350
bonds (distance) P-C4' energy: -60.620
flat angles C4'-P-C4' energy: -64.761
flat angles P-C4'-P energy: -45.591
tors. eta vs tors. theta energy: -85.964
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: 3
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -1064.332797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.332797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.118122 (E_RNA)
where:
Base-Base interactions energy: -743.947
where: short stacking energy: -298.353
Base-Backbone interact. energy: -0.301
local terms energy: -320.869936
where:
bonds (distance) C4'-P energy: -61.447
bonds (distance) P-C4' energy: -59.086
flat angles C4'-P-C4' energy: -61.497
flat angles P-C4'-P energy: -41.696
tors. eta vs tors. theta energy: -97.144
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: 7, replica: 6
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -934.794971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.794971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.871929 (E_RNA)
where:
Base-Base interactions energy: -697.686
where: short stacking energy: -258.832
Base-Backbone interact. energy: -2.201
local terms energy: -238.985006
where:
bonds (distance) C4'-P energy: -46.081
bonds (distance) P-C4' energy: -41.669
flat angles C4'-P-C4' energy: -55.155
flat angles P-C4'-P energy: -38.899
tors. eta vs tors. theta energy: -57.182
Dist. restrs. and SS energy: 4.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -831.806074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.806074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.450070 (E_RNA)
where:
Base-Base interactions energy: -596.318
where: short stacking energy: -233.558
Base-Backbone interact. energy: -1.178
local terms energy: -247.954101
where:
bonds (distance) C4'-P energy: -53.500
bonds (distance) P-C4' energy: -41.976
flat angles C4'-P-C4' energy: -60.941
flat angles P-C4'-P energy: -27.090
tors. eta vs tors. theta energy: -64.447
Dist. restrs. and SS energy: 13.644 (S_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: 231
Temperature: 0.900000
Total energy: -1281.011471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.011471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.503260 (E_RNA)
where:
Base-Base interactions energy: -901.221
where: short stacking energy: -382.046
Base-Backbone interact. energy: -0.412
local terms energy: -379.870224
where:
bonds (distance) C4'-P energy: -64.981
bonds (distance) P-C4' energy: -63.749
flat angles C4'-P-C4' energy: -79.466
flat angles P-C4'-P energy: -56.823
tors. eta vs tors. theta energy: -114.852
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: 8
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -1205.600990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.600990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.072282 (E_RNA)
where:
Base-Base interactions energy: -858.400
where: short stacking energy: -359.040
Base-Backbone interact. energy: -0.923
local terms energy: -348.749498
where:
bonds (distance) C4'-P energy: -58.688
bonds (distance) P-C4' energy: -63.788
flat angles C4'-P-C4' energy: -77.954
flat angles P-C4'-P energy: -45.027
tors. eta vs tors. theta energy: -103.292
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -1166.965694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.965694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.247748 (E_RNA)
where:
Base-Base interactions energy: -827.514
where: short stacking energy: -337.370
Base-Backbone interact. energy: -0.524
local terms energy: -339.210280
where:
bonds (distance) C4'-P energy: -58.281
bonds (distance) P-C4' energy: -66.075
flat angles C4'-P-C4' energy: -74.855
flat angles P-C4'-P energy: -43.447
tors. eta vs tors. theta energy: -96.553
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: 5
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -1109.613170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.613170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.148040 (E_RNA)
where:
Base-Base interactions energy: -779.853
where: short stacking energy: -326.810
Base-Backbone interact. energy: -1.544
local terms energy: -328.750858
where:
bonds (distance) C4'-P energy: -56.677
bonds (distance) P-C4' energy: -66.552
flat angles C4'-P-C4' energy: -68.882
flat angles P-C4'-P energy: -52.242
tors. eta vs tors. theta energy: -84.398
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: 5, replica: 4
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -1086.245202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.245202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.796383 (E_RNA)
where:
Base-Base interactions energy: -759.496
where: short stacking energy: -314.783
Base-Backbone interact. energy: -0.613
local terms energy: -327.807674
where:
bonds (distance) C4'-P energy: -66.574
bonds (distance) P-C4' energy: -61.152
flat angles C4'-P-C4' energy: -60.289
flat angles P-C4'-P energy: -42.376
tors. eta vs tors. theta energy: -97.417
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -1028.555174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.555174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.236335 (E_RNA)
where:
Base-Base interactions energy: -735.875
where: short stacking energy: -284.016
Base-Backbone interact. energy: -1.796
local terms energy: -293.565524
where:
bonds (distance) C4'-P energy: -44.610
bonds (distance) P-C4' energy: -55.882
flat angles C4'-P-C4' energy: -67.609
flat angles P-C4'-P energy: -36.131
tors. eta vs tors. theta energy: -89.334
Dist. restrs. and SS energy: 2.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -901.357396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.357396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.535293 (E_RNA)
where:
Base-Base interactions energy: -642.643
where: short stacking energy: -252.031
Base-Backbone interact. energy: -0.644
local terms energy: -261.248235
where:
bonds (distance) C4'-P energy: -46.396
bonds (distance) P-C4' energy: -63.122
flat angles C4'-P-C4' energy: -57.873
flat angles P-C4'-P energy: -39.370
tors. eta vs tors. theta energy: -54.487
Dist. restrs. and SS energy: 3.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -848.556881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.556881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.754777 (E_RNA)
where:
Base-Base interactions energy: -622.630
where: short stacking energy: -247.255
Base-Backbone interact. energy: 0.153
local terms energy: -241.277419
where:
bonds (distance) C4'-P energy: -50.650
bonds (distance) P-C4' energy: -58.122
flat angles C4'-P-C4' energy: -46.283
flat angles P-C4'-P energy: -37.653
tors. eta vs tors. theta energy: -48.569
Dist. restrs. and SS energy: 15.198 (S_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: 232
Temperature: 0.900000
Total energy: -1247.738949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.738949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.045940 (E_RNA)
where:
Base-Base interactions energy: -872.852
where: short stacking energy: -372.544
Base-Backbone interact. energy: -1.073
local terms energy: -375.121188
where:
bonds (distance) C4'-P energy: -63.322
bonds (distance) P-C4' energy: -74.962
flat angles C4'-P-C4' energy: -73.477
flat angles P-C4'-P energy: -46.614
tors. eta vs tors. theta energy: -116.746
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -1198.982647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.982647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.338192 (E_RNA)
where:
Base-Base interactions energy: -841.247
where: short stacking energy: -353.197
Base-Backbone interact. energy: -0.326
local terms energy: -359.765840
where:
bonds (distance) C4'-P energy: -73.132
bonds (distance) P-C4' energy: -62.698
flat angles C4'-P-C4' energy: -69.940
flat angles P-C4'-P energy: -45.153
tors. eta vs tors. theta energy: -108.843
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -1184.591593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.591593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.617178 (E_RNA)
where:
Base-Base interactions energy: -838.419
where: short stacking energy: -331.564
Base-Backbone interact. energy: 2.478
local terms energy: -349.675952
where:
bonds (distance) C4'-P energy: -55.193
bonds (distance) P-C4' energy: -62.896
flat angles C4'-P-C4' energy: -73.905
flat angles P-C4'-P energy: -56.764
tors. eta vs tors. theta energy: -100.918
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -1109.881977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.881977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.590666 (E_RNA)
where:
Base-Base interactions energy: -784.285
where: short stacking energy: -310.795
Base-Backbone interact. energy: -0.268
local terms energy: -326.037283
where:
bonds (distance) C4'-P energy: -68.618
bonds (distance) P-C4' energy: -64.812
flat angles C4'-P-C4' energy: -62.207
flat angles P-C4'-P energy: -41.424
tors. eta vs tors. theta energy: -88.976
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: 5, replica: 3
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -1059.350718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.350718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.150795 (E_RNA)
where:
Base-Base interactions energy: -736.119
where: short stacking energy: -305.133
Base-Backbone interact. energy: -1.864
local terms energy: -322.167345
where:
bonds (distance) C4'-P energy: -63.025
bonds (distance) P-C4' energy: -59.562
flat angles C4'-P-C4' energy: -66.182
flat angles P-C4'-P energy: -42.757
tors. eta vs tors. theta energy: -90.642
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: 6, replica: 4
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -1116.261804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.261804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.042956 (E_RNA)
where:
Base-Base interactions energy: -785.872
where: short stacking energy: -336.858
Base-Backbone interact. energy: 2.323
local terms energy: -333.493857
where:
bonds (distance) C4'-P energy: -50.715
bonds (distance) P-C4' energy: -63.882
flat angles C4'-P-C4' energy: -71.235
flat angles P-C4'-P energy: -46.328
tors. eta vs tors. theta energy: -101.334
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: 6
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -923.626375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.626375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.529509 (E_RNA)
where:
Base-Base interactions energy: -652.439
where: short stacking energy: -251.621
Base-Backbone interact. energy: 1.551
local terms energy: -276.641838
where:
bonds (distance) C4'-P energy: -55.112
bonds (distance) P-C4' energy: -58.317
flat angles C4'-P-C4' energy: -70.004
flat angles P-C4'-P energy: -38.342
tors. eta vs tors. theta energy: -54.867
Dist. restrs. and SS energy: 3.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -851.692320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.692320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.752199 (E_RNA)
where:
Base-Base interactions energy: -623.596
where: short stacking energy: -257.842
Base-Backbone interact. energy: -0.016
local terms energy: -241.140231
where:
bonds (distance) C4'-P energy: -44.673
bonds (distance) P-C4' energy: -39.467
flat angles C4'-P-C4' energy: -58.952
flat angles P-C4'-P energy: -31.664
tors. eta vs tors. theta energy: -66.385
Dist. restrs. and SS energy: 13.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -1237.417512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.417512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.542447 (E_RNA)
where:
Base-Base interactions energy: -866.362
where: short stacking energy: -361.489
Base-Backbone interact. energy: -1.156
local terms energy: -371.024190
where:
bonds (distance) C4'-P energy: -71.019
bonds (distance) P-C4' energy: -66.523
flat angles C4'-P-C4' energy: -76.013
flat angles P-C4'-P energy: -52.534
tors. eta vs tors. theta energy: -104.934
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: 2, replica: 8
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -1209.036666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.036666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.497315 (E_RNA)
where:
Base-Base interactions energy: -850.076
where: short stacking energy: -354.261
Base-Backbone interact. energy: -1.846
local terms energy: -359.575421
where:
bonds (distance) C4'-P energy: -65.753
bonds (distance) P-C4' energy: -68.312
flat angles C4'-P-C4' energy: -75.367
flat angles P-C4'-P energy: -50.158
tors. eta vs tors. theta energy: -99.986
Dist. restrs. and SS energy: 2.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -1180.654559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.654559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.305038 (E_RNA)
where:
Base-Base interactions energy: -839.645
where: short stacking energy: -344.956
Base-Backbone interact. energy: -1.442
local terms energy: -340.217438
where:
bonds (distance) C4'-P energy: -48.683
bonds (distance) P-C4' energy: -62.198
flat angles C4'-P-C4' energy: -69.445
flat angles P-C4'-P energy: -58.737
tors. eta vs tors. theta energy: -101.154
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: 4, replica: 5
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -1096.803156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.803156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.156446 (E_RNA)
where:
Base-Base interactions energy: -780.619
where: short stacking energy: -316.482
Base-Backbone interact. energy: -1.473
local terms energy: -316.064033
where:
bonds (distance) C4'-P energy: -51.373
bonds (distance) P-C4' energy: -57.118
flat angles C4'-P-C4' energy: -67.424
flat angles P-C4'-P energy: -48.347
tors. eta vs tors. theta energy: -91.801
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -1125.410264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.410264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.988199 (E_RNA)
where:
Base-Base interactions energy: -790.255
where: short stacking energy: -315.443
Base-Backbone interact. energy: -2.587
local terms energy: -333.146578
where:
bonds (distance) C4'-P energy: -64.917
bonds (distance) P-C4' energy: -53.361
flat angles C4'-P-C4' energy: -69.284
flat angles P-C4'-P energy: -45.736
tors. eta vs tors. theta energy: -99.848
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: 4
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -1022.707431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.707431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.537116 (E_RNA)
where:
Base-Base interactions energy: -742.959
where: short stacking energy: -305.878
Base-Backbone interact. energy: -0.457
local terms energy: -281.121072
where:
bonds (distance) C4'-P energy: -56.177
bonds (distance) P-C4' energy: -57.815
flat angles C4'-P-C4' energy: -52.651
flat angles P-C4'-P energy: -37.768
tors. eta vs tors. theta energy: -76.710
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -947.965380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.965380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.414448 (E_RNA)
where:
Base-Base interactions energy: -676.918
where: short stacking energy: -263.102
Base-Backbone interact. energy: -0.671
local terms energy: -272.825321
where:
bonds (distance) C4'-P energy: -43.426
bonds (distance) P-C4' energy: -51.497
flat angles C4'-P-C4' energy: -59.906
flat angles P-C4'-P energy: -48.411
tors. eta vs tors. theta energy: -69.585
Dist. restrs. and SS energy: 2.449 (S_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: 233
Temperature: 1.350000
Total energy: -857.689467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.689467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.186918 (E_RNA)
where:
Base-Base interactions energy: -645.830
where: short stacking energy: -246.260
Base-Backbone interact. energy: -0.089
local terms energy: -220.267419
where:
bonds (distance) C4'-P energy: -46.979
bonds (distance) P-C4' energy: -33.852
flat angles C4'-P-C4' energy: -59.220
flat angles P-C4'-P energy: -21.153
tors. eta vs tors. theta energy: -59.064
Dist. restrs. and SS energy: 8.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1232.711758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.711758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.619924 (E_RNA)
where:
Base-Base interactions energy: -871.271
where: short stacking energy: -366.063
Base-Backbone interact. energy: -0.304
local terms energy: -364.044905
where:
bonds (distance) C4'-P energy: -55.734
bonds (distance) P-C4' energy: -75.721
flat angles C4'-P-C4' energy: -78.101
flat angles P-C4'-P energy: -56.595
tors. eta vs tors. theta energy: -97.895
Dist. restrs. and SS energy: 2.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -1233.834783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.834783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.426569 (E_RNA)
where:
Base-Base interactions energy: -873.969
where: short stacking energy: -358.982
Base-Backbone interact. energy: -2.416
local terms energy: -358.041878
where:
bonds (distance) C4'-P energy: -53.532
bonds (distance) P-C4' energy: -67.581
flat angles C4'-P-C4' energy: -76.572
flat angles P-C4'-P energy: -47.160
tors. eta vs tors. theta energy: -113.197
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -1191.249243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.249243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.021649 (E_RNA)
where:
Base-Base interactions energy: -848.685
where: short stacking energy: -358.144
Base-Backbone interact. energy: -0.295
local terms energy: -343.041996
where:
bonds (distance) C4'-P energy: -44.063
bonds (distance) P-C4' energy: -68.193
flat angles C4'-P-C4' energy: -74.628
flat angles P-C4'-P energy: -53.396
tors. eta vs tors. theta energy: -102.762
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: 4, replica: 5
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -1108.810532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.810532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.850390 (E_RNA)
where:
Base-Base interactions energy: -785.151
where: short stacking energy: -305.890
Base-Backbone interact. energy: -1.044
local terms energy: -323.656136
where:
bonds (distance) C4'-P energy: -65.221
bonds (distance) P-C4' energy: -59.352
flat angles C4'-P-C4' energy: -66.254
flat angles P-C4'-P energy: -39.284
tors. eta vs tors. theta energy: -93.545
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: 5, replica: 3
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -1067.579635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.579635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.561652 (E_RNA)
where:
Base-Base interactions energy: -747.021
where: short stacking energy: -303.921
Base-Backbone interact. energy: -0.183
local terms energy: -321.357065
where:
bonds (distance) C4'-P energy: -47.634
bonds (distance) P-C4' energy: -67.810
flat angles C4'-P-C4' energy: -61.516
flat angles P-C4'-P energy: -44.417
tors. eta vs tors. theta energy: -99.981
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -1056.368019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.368019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.899393 (E_RNA)
where:
Base-Base interactions energy: -755.250
where: short stacking energy: -290.306
Base-Backbone interact. energy: -0.789
local terms energy: -301.861090
where:
bonds (distance) C4'-P energy: -48.652
bonds (distance) P-C4' energy: -56.117
flat angles C4'-P-C4' energy: -63.249
flat angles P-C4'-P energy: -44.132
tors. eta vs tors. theta energy: -89.712
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -934.997231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.997231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.289799 (E_RNA)
where:
Base-Base interactions energy: -681.643
where: short stacking energy: -264.260
Base-Backbone interact. energy: -1.224
local terms energy: -255.423418
where:
bonds (distance) C4'-P energy: -44.245
bonds (distance) P-C4' energy: -56.795
flat angles C4'-P-C4' energy: -52.325
flat angles P-C4'-P energy: -39.603
tors. eta vs tors. theta energy: -62.455
Dist. restrs. and SS energy: 3.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -834.948588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.948588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.504162 (E_RNA)
where:
Base-Base interactions energy: -598.728
where: short stacking energy: -243.756
Base-Backbone interact. energy: -1.434
local terms energy: -243.341905
where:
bonds (distance) C4'-P energy: -41.945
bonds (distance) P-C4' energy: -53.048
flat angles C4'-P-C4' energy: -51.630
flat angles P-C4'-P energy: -36.719
tors. eta vs tors. theta energy: -60.000
Dist. restrs. and SS energy: 8.556 (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: 8
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1212.286468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.286468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.400725 (E_RNA)
where:
Base-Base interactions energy: -860.247
where: short stacking energy: -344.523
Base-Backbone interact. energy: -0.324
local terms energy: -354.829426
where:
bonds (distance) C4'-P energy: -72.605
bonds (distance) P-C4' energy: -47.907
flat angles C4'-P-C4' energy: -79.037
flat angles P-C4'-P energy: -54.961
tors. eta vs tors. theta energy: -100.320
Dist. restrs. and SS energy: 3.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -1243.871138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.871138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.156608 (E_RNA)
where:
Base-Base interactions energy: -879.526
where: short stacking energy: -363.248
Base-Backbone interact. energy: 0.269
local terms energy: -364.899796
where:
bonds (distance) C4'-P energy: -57.577
bonds (distance) P-C4' energy: -67.247
flat angles C4'-P-C4' energy: -83.795
flat angles P-C4'-P energy: -42.360
tors. eta vs tors. theta energy: -113.922
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: 1
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -1209.774419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.774419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.991332 (E_RNA)
where:
Base-Base interactions energy: -847.817
where: short stacking energy: -344.449
Base-Backbone interact. energy: -0.429
local terms energy: -361.745082
where:
bonds (distance) C4'-P energy: -61.098
bonds (distance) P-C4' energy: -68.009
flat angles C4'-P-C4' energy: -70.025
flat angles P-C4'-P energy: -59.505
tors. eta vs tors. theta energy: -103.107
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: 5
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -1125.571107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.571107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.849475 (E_RNA)
where:
Base-Base interactions energy: -795.617
where: short stacking energy: -317.939
Base-Backbone interact. energy: -0.059
local terms energy: -330.173366
where:
bonds (distance) C4'-P energy: -54.070
bonds (distance) P-C4' energy: -54.614
flat angles C4'-P-C4' energy: -81.376
flat angles P-C4'-P energy: -43.020
tors. eta vs tors. theta energy: -97.094
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: 3
=====================================
Write number: 235
Temperature: 1.157143
Total energy: -1103.225754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.225754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.886441 (E_RNA)
where:
Base-Base interactions energy: -785.331
where: short stacking energy: -321.549
Base-Backbone interact. energy: 0.146
local terms energy: -318.702215
where:
bonds (distance) C4'-P energy: -51.642
bonds (distance) P-C4' energy: -60.315
flat angles C4'-P-C4' energy: -63.081
flat angles P-C4'-P energy: -47.826
tors. eta vs tors. theta energy: -95.838
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: 6, replica: 4
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -1037.728652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.728652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.219120 (E_RNA)
where:
Base-Base interactions energy: -752.387
where: short stacking energy: -297.849
Base-Backbone interact. energy: -1.252
local terms energy: -285.970171
where:
bonds (distance) C4'-P energy: -54.793
bonds (distance) P-C4' energy: -39.192
flat angles C4'-P-C4' energy: -60.504
flat angles P-C4'-P energy: -49.080
tors. eta vs tors. theta energy: -82.401
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -940.121496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.121496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.264221 (E_RNA)
where:
Base-Base interactions energy: -676.333
where: short stacking energy: -265.923
Base-Backbone interact. energy: 2.162
local terms energy: -269.093153
where:
bonds (distance) C4'-P energy: -44.618
bonds (distance) P-C4' energy: -57.641
flat angles C4'-P-C4' energy: -62.551
flat angles P-C4'-P energy: -41.874
tors. eta vs tors. theta energy: -62.411
Dist. restrs. and SS energy: 3.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -818.038027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.038027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.066635 (E_RNA)
where:
Base-Base interactions energy: -561.399
where: short stacking energy: -223.477
Base-Backbone interact. energy: 4.972
local terms energy: -274.639946
where:
bonds (distance) C4'-P energy: -53.713
bonds (distance) P-C4' energy: -64.506
flat angles C4'-P-C4' energy: -60.133
flat angles P-C4'-P energy: -44.755
tors. eta vs tors. theta energy: -51.533
Dist. restrs. and SS energy: 13.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1247.065411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.065411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.449430 (E_RNA)
where:
Base-Base interactions energy: -878.337
where: short stacking energy: -376.714
Base-Backbone interact. energy: 2.392
local terms energy: -371.504468
where:
bonds (distance) C4'-P energy: -61.348
bonds (distance) P-C4' energy: -69.406
flat angles C4'-P-C4' energy: -76.393
flat angles P-C4'-P energy: -54.777
tors. eta vs tors. theta energy: -109.581
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: 2, replica: 8
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -1200.211010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.211010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.388229 (E_RNA)
where:
Base-Base interactions energy: -849.212
where: short stacking energy: -345.525
Base-Backbone interact. energy: 0.651
local terms energy: -353.826466
where:
bonds (distance) C4'-P energy: -60.496
bonds (distance) P-C4' energy: -67.773
flat angles C4'-P-C4' energy: -74.425
flat angles P-C4'-P energy: -49.704
tors. eta vs tors. theta energy: -101.428
Dist. restrs. and SS energy: 2.177 (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: 1
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -1196.468320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.468320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.751470 (E_RNA)
where:
Base-Base interactions energy: -836.653
where: short stacking energy: -334.549
Base-Backbone interact. energy: 0.820
local terms energy: -360.918572
where:
bonds (distance) C4'-P energy: -62.103
bonds (distance) P-C4' energy: -65.735
flat angles C4'-P-C4' energy: -72.210
flat angles P-C4'-P energy: -54.614
tors. eta vs tors. theta energy: -106.257
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: 4, replica: 5
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -1118.980095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.980095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.245851 (E_RNA)
where:
Base-Base interactions energy: -780.499
where: short stacking energy: -322.065
Base-Backbone interact. energy: -1.440
local terms energy: -338.306827
where:
bonds (distance) C4'-P energy: -66.689
bonds (distance) P-C4' energy: -61.144
flat angles C4'-P-C4' energy: -70.368
flat angles P-C4'-P energy: -48.772
tors. eta vs tors. theta energy: -91.334
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -1077.030558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.030558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.819717 (E_RNA)
where:
Base-Base interactions energy: -763.567
where: short stacking energy: -301.253
Base-Backbone interact. energy: -2.427
local terms energy: -311.825808
where:
bonds (distance) C4'-P energy: -56.909
bonds (distance) P-C4' energy: -51.582
flat angles C4'-P-C4' energy: -67.128
flat angles P-C4'-P energy: -50.309
tors. eta vs tors. theta energy: -85.898
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: 4
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -1016.671555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.671555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.849755 (E_RNA)
where:
Base-Base interactions energy: -708.584
where: short stacking energy: -283.217
Base-Backbone interact. energy: -0.885
local terms energy: -309.380594
where:
bonds (distance) C4'-P energy: -47.388
bonds (distance) P-C4' energy: -63.376
flat angles C4'-P-C4' energy: -64.932
flat angles P-C4'-P energy: -51.827
tors. eta vs tors. theta energy: -81.858
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -949.058107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.058107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.364823 (E_RNA)
where:
Base-Base interactions energy: -664.353
where: short stacking energy: -261.255
Base-Backbone interact. energy: -2.521
local terms energy: -285.490920
where:
bonds (distance) C4'-P energy: -47.827
bonds (distance) P-C4' energy: -40.837
flat angles C4'-P-C4' energy: -65.416
flat angles P-C4'-P energy: -52.858
tors. eta vs tors. theta energy: -78.552
Dist. restrs. and SS energy: 3.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -813.190644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.190644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.218769 (E_RNA)
where:
Base-Base interactions energy: -584.776
where: short stacking energy: -242.917
Base-Backbone interact. energy: -0.554
local terms energy: -244.889505
where:
bonds (distance) C4'-P energy: -59.748
bonds (distance) P-C4' energy: -50.293
flat angles C4'-P-C4' energy: -48.613
flat angles P-C4'-P energy: -35.781
tors. eta vs tors. theta energy: -50.454
Dist. restrs. and SS energy: 17.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1255.905771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.905771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.353414 (E_RNA)
where:
Base-Base interactions energy: -872.645
where: short stacking energy: -363.801
Base-Backbone interact. energy: -0.972
local terms energy: -382.736233
where:
bonds (distance) C4'-P energy: -62.745
bonds (distance) P-C4' energy: -73.040
flat angles C4'-P-C4' energy: -79.533
flat angles P-C4'-P energy: -55.818
tors. eta vs tors. theta energy: -111.601
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: 2, replica: 8
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -1187.558808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.558808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.660308 (E_RNA)
where:
Base-Base interactions energy: -854.592
where: short stacking energy: -344.884
Base-Backbone interact. energy: 0.692
local terms energy: -335.760333
where:
bonds (distance) C4'-P energy: -60.070
bonds (distance) P-C4' energy: -59.585
flat angles C4'-P-C4' energy: -73.274
flat angles P-C4'-P energy: -47.726
tors. eta vs tors. theta energy: -95.105
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -1195.862364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.862364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.808686 (E_RNA)
where:
Base-Base interactions energy: -848.776
where: short stacking energy: -349.223
Base-Backbone interact. energy: -1.156
local terms energy: -346.877389
where:
bonds (distance) C4'-P energy: -59.941
bonds (distance) P-C4' energy: -69.998
flat angles C4'-P-C4' energy: -63.407
flat angles P-C4'-P energy: -51.115
tors. eta vs tors. theta energy: -102.416
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: 5
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -1104.147183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.147183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.226161 (E_RNA)
where:
Base-Base interactions energy: -780.612
where: short stacking energy: -316.709
Base-Backbone interact. energy: 0.262
local terms energy: -324.876625
where:
bonds (distance) C4'-P energy: -54.659
bonds (distance) P-C4' energy: -53.880
flat angles C4'-P-C4' energy: -81.458
flat angles P-C4'-P energy: -46.794
tors. eta vs tors. theta energy: -88.085
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: 5, replica: 3
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -1110.935892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.935892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.090865 (E_RNA)
where:
Base-Base interactions energy: -774.083
where: short stacking energy: -317.754
Base-Backbone interact. energy: 0.278
local terms energy: -338.285798
where:
bonds (distance) C4'-P energy: -57.196
bonds (distance) P-C4' energy: -56.966
flat angles C4'-P-C4' energy: -76.663
flat angles P-C4'-P energy: -50.970
tors. eta vs tors. theta energy: -96.491
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: 4
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -1028.230155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.230155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.774973 (E_RNA)
where:
Base-Base interactions energy: -727.641
where: short stacking energy: -295.827
Base-Backbone interact. energy: -0.619
local terms energy: -300.515303
where:
bonds (distance) C4'-P energy: -62.053
bonds (distance) P-C4' energy: -61.093
flat angles C4'-P-C4' energy: -54.680
flat angles P-C4'-P energy: -43.291
tors. eta vs tors. theta energy: -79.399
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: 7, replica: 6
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -952.336718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.336718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.166979 (E_RNA)
where:
Base-Base interactions energy: -685.771
where: short stacking energy: -278.605
Base-Backbone interact. energy: 0.884
local terms energy: -272.279560
where:
bonds (distance) C4'-P energy: -47.564
bonds (distance) P-C4' energy: -59.811
flat angles C4'-P-C4' energy: -61.100
flat angles P-C4'-P energy: -33.100
tors. eta vs tors. theta energy: -70.706
Dist. restrs. and SS energy: 4.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -825.128267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.128267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.230155 (E_RNA)
where:
Base-Base interactions energy: -583.178
where: short stacking energy: -212.732
Base-Backbone interact. energy: 1.098
local terms energy: -249.149568
where:
bonds (distance) C4'-P energy: -43.721
bonds (distance) P-C4' energy: -46.504
flat angles C4'-P-C4' energy: -58.466
flat angles P-C4'-P energy: -36.963
tors. eta vs tors. theta energy: -63.495
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: 1, replica: 7
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1245.118065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.118065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.476894 (E_RNA)
where:
Base-Base interactions energy: -871.552
where: short stacking energy: -362.114
Base-Backbone interact. energy: -0.094
local terms energy: -373.831812
where:
bonds (distance) C4'-P energy: -69.822
bonds (distance) P-C4' energy: -61.519
flat angles C4'-P-C4' energy: -81.684
flat angles P-C4'-P energy: -50.854
tors. eta vs tors. theta energy: -109.953
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: 8
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -1201.266223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.266223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.175806 (E_RNA)
where:
Base-Base interactions energy: -845.230
where: short stacking energy: -336.745
Base-Backbone interact. energy: -0.773
local terms energy: -357.172909
where:
bonds (distance) C4'-P energy: -60.899
bonds (distance) P-C4' energy: -69.143
flat angles C4'-P-C4' energy: -73.368
flat angles P-C4'-P energy: -52.158
tors. eta vs tors. theta energy: -101.605
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -1224.405802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.405802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.949694 (E_RNA)
where:
Base-Base interactions energy: -861.199
where: short stacking energy: -364.529
Base-Backbone interact. energy: -0.432
local terms energy: -363.317807
where:
bonds (distance) C4'-P energy: -64.850
bonds (distance) P-C4' energy: -67.610
flat angles C4'-P-C4' energy: -76.115
flat angles P-C4'-P energy: -48.189
tors. eta vs tors. theta energy: -106.553
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: 4, replica: 5
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -1107.403865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.403865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.264246 (E_RNA)
where:
Base-Base interactions energy: -783.284
where: short stacking energy: -313.879
Base-Backbone interact. energy: -0.592
local terms energy: -324.388529
where:
bonds (distance) C4'-P energy: -53.230
bonds (distance) P-C4' energy: -67.942
flat angles C4'-P-C4' energy: -66.835
flat angles P-C4'-P energy: -51.233
tors. eta vs tors. theta energy: -85.147
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: 5, replica: 3
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -1082.889917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.889917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.969538 (E_RNA)
where:
Base-Base interactions energy: -755.846
where: short stacking energy: -319.766
Base-Backbone interact. energy: -1.661
local terms energy: -326.462424
where:
bonds (distance) C4'-P energy: -58.043
bonds (distance) P-C4' energy: -62.389
flat angles C4'-P-C4' energy: -67.160
flat angles P-C4'-P energy: -49.336
tors. eta vs tors. theta energy: -89.534
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -1013.888551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.888551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.762414 (E_RNA)
where:
Base-Base interactions energy: -728.255
where: short stacking energy: -285.618
Base-Backbone interact. energy: 0.132
local terms energy: -286.638860
where:
bonds (distance) C4'-P energy: -53.306
bonds (distance) P-C4' energy: -58.142
flat angles C4'-P-C4' energy: -66.467
flat angles P-C4'-P energy: -34.076
tors. eta vs tors. theta energy: -74.647
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: 7, replica: 6
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -959.285161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.285161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.744444 (E_RNA)
where:
Base-Base interactions energy: -677.203
where: short stacking energy: -268.924
Base-Backbone interact. energy: 0.874
local terms energy: -286.415318
where:
bonds (distance) C4'-P energy: -52.745
bonds (distance) P-C4' energy: -47.575
flat angles C4'-P-C4' energy: -65.195
flat angles P-C4'-P energy: -48.623
tors. eta vs tors. theta energy: -72.278
Dist. restrs. and SS energy: 3.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -830.145479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.145479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.216870 (E_RNA)
where:
Base-Base interactions energy: -589.083
where: short stacking energy: -227.924
Base-Backbone interact. energy: -0.330
local terms energy: -253.803682
where:
bonds (distance) C4'-P energy: -54.965
bonds (distance) P-C4' energy: -52.374
flat angles C4'-P-C4' energy: -60.099
flat angles P-C4'-P energy: -30.842
tors. eta vs tors. theta energy: -55.523
Dist. restrs. and SS energy: 13.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1239.633769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.633769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.042147 (E_RNA)
where:
Base-Base interactions energy: -882.885
where: short stacking energy: -361.540
Base-Backbone interact. energy: 0.387
local terms energy: -357.544712
where:
bonds (distance) C4'-P energy: -54.501
bonds (distance) P-C4' energy: -69.827
flat angles C4'-P-C4' energy: -77.770
flat angles P-C4'-P energy: -48.314
tors. eta vs tors. theta energy: -107.133
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: 2, replica: 1
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -1245.880230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.880230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.634767 (E_RNA)
where:
Base-Base interactions energy: -884.928
where: short stacking energy: -364.925
Base-Backbone interact. energy: -0.274
local terms energy: -361.433014
where:
bonds (distance) C4'-P energy: -64.986
bonds (distance) P-C4' energy: -65.787
flat angles C4'-P-C4' energy: -78.090
flat angles P-C4'-P energy: -53.284
tors. eta vs tors. theta energy: -99.286
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: 3, replica: 8
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -1183.851033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.851033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.509002 (E_RNA)
where:
Base-Base interactions energy: -845.055
where: short stacking energy: -358.800
Base-Backbone interact. energy: 1.716
local terms energy: -342.169554
where:
bonds (distance) C4'-P energy: -61.467
bonds (distance) P-C4' energy: -61.675
flat angles C4'-P-C4' energy: -69.113
flat angles P-C4'-P energy: -52.501
tors. eta vs tors. theta energy: -97.413
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -1079.361132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.361132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.182810 (E_RNA)
where:
Base-Base interactions energy: -768.128
where: short stacking energy: -303.914
Base-Backbone interact. energy: -1.109
local terms energy: -311.945210
where:
bonds (distance) C4'-P energy: -62.903
bonds (distance) P-C4' energy: -57.082
flat angles C4'-P-C4' energy: -57.805
flat angles P-C4'-P energy: -40.529
tors. eta vs tors. theta energy: -93.626
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: 5, replica: 5
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -1071.108942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.108942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.963231 (E_RNA)
where:
Base-Base interactions energy: -749.163
where: short stacking energy: -302.937
Base-Backbone interact. energy: -1.144
local terms energy: -321.656372
where:
bonds (distance) C4'-P energy: -61.051
bonds (distance) P-C4' energy: -66.758
flat angles C4'-P-C4' energy: -59.384
flat angles P-C4'-P energy: -50.376
tors. eta vs tors. theta energy: -84.087
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: 6, replica: 4
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -1036.645989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.645989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.860712 (E_RNA)
where:
Base-Base interactions energy: -744.195
where: short stacking energy: -307.560
Base-Backbone interact. energy: 3.052
local terms energy: -296.755229
where:
bonds (distance) C4'-P energy: -60.570
bonds (distance) P-C4' energy: -62.470
flat angles C4'-P-C4' energy: -55.676
flat angles P-C4'-P energy: -40.441
tors. eta vs tors. theta energy: -77.598
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -990.982722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.982722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.323462 (E_RNA)
where:
Base-Base interactions energy: -708.046
where: short stacking energy: -283.604
Base-Backbone interact. energy: 2.606
local terms energy: -289.882782
where:
bonds (distance) C4'-P energy: -58.422
bonds (distance) P-C4' energy: -52.246
flat angles C4'-P-C4' energy: -68.008
flat angles P-C4'-P energy: -37.482
tors. eta vs tors. theta energy: -73.726
Dist. restrs. and SS energy: 4.341 (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: 2
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -836.721181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.721181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.721499 (E_RNA)
where:
Base-Base interactions energy: -610.201
where: short stacking energy: -249.076
Base-Backbone interact. energy: -0.910
local terms energy: -236.610989
where:
bonds (distance) C4'-P energy: -33.931
bonds (distance) P-C4' energy: -54.754
flat angles C4'-P-C4' energy: -49.029
flat angles P-C4'-P energy: -36.233
tors. eta vs tors. theta energy: -62.665
Dist. restrs. and SS energy: 11.000 (S_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: 240
Temperature: 0.900000
Total energy: -1261.732493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.732493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.481920 (E_RNA)
where:
Base-Base interactions energy: -905.169
where: short stacking energy: -375.926
Base-Backbone interact. energy: -0.979
local terms energy: -356.333750
where:
bonds (distance) C4'-P energy: -53.868
bonds (distance) P-C4' energy: -65.290
flat angles C4'-P-C4' energy: -81.138
flat angles P-C4'-P energy: -50.261
tors. eta vs tors. theta energy: -105.778
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: 2, replica: 1
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -1254.646236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.646236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.360625 (E_RNA)
where:
Base-Base interactions energy: -887.971
where: short stacking energy: -365.932
Base-Backbone interact. energy: -0.698
local terms energy: -367.137935
where:
bonds (distance) C4'-P energy: -64.223
bonds (distance) P-C4' energy: -66.223
flat angles C4'-P-C4' energy: -77.182
flat angles P-C4'-P energy: -50.916
tors. eta vs tors. theta energy: -108.595
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -1158.208253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.208253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.773947 (E_RNA)
where:
Base-Base interactions energy: -826.360
where: short stacking energy: -334.080
Base-Backbone interact. energy: -1.037
local terms energy: -333.376601
where:
bonds (distance) C4'-P energy: -58.278
bonds (distance) P-C4' energy: -60.624
flat angles C4'-P-C4' energy: -68.663
flat angles P-C4'-P energy: -52.423
tors. eta vs tors. theta energy: -93.389
Dist. restrs. and SS energy: 2.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -1118.556436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.556436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.236595 (E_RNA)
where:
Base-Base interactions energy: -787.268
where: short stacking energy: -327.732
Base-Backbone interact. energy: -1.526
local terms energy: -330.442678
where:
bonds (distance) C4'-P energy: -65.588
bonds (distance) P-C4' energy: -58.109
flat angles C4'-P-C4' energy: -69.942
flat angles P-C4'-P energy: -43.403
tors. eta vs tors. theta energy: -93.401
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: 5, replica: 5
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -1078.475526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.475526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.117389 (E_RNA)
where:
Base-Base interactions energy: -781.815
where: short stacking energy: -311.339
Base-Backbone interact. energy: -1.798
local terms energy: -295.504459
where:
bonds (distance) C4'-P energy: -50.469
bonds (distance) P-C4' energy: -44.359
flat angles C4'-P-C4' energy: -68.359
flat angles P-C4'-P energy: -52.648
tors. eta vs tors. theta energy: -79.669
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: 6, replica: 4
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -1053.784621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.784621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.090079 (E_RNA)
where:
Base-Base interactions energy: -751.672
where: short stacking energy: -314.592
Base-Backbone interact. energy: -1.500
local terms energy: -301.918314
where:
bonds (distance) C4'-P energy: -50.049
bonds (distance) P-C4' energy: -44.303
flat angles C4'-P-C4' energy: -69.887
flat angles P-C4'-P energy: -53.438
tors. eta vs tors. theta energy: -84.241
Dist. restrs. and SS energy: 1.305 (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: 240
Temperature: 1.285714
Total energy: -939.584853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.584853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.458960 (E_RNA)
where:
Base-Base interactions energy: -656.737
where: short stacking energy: -262.770
Base-Backbone interact. energy: 1.268
local terms energy: -288.989921
where:
bonds (distance) C4'-P energy: -46.738
bonds (distance) P-C4' energy: -63.569
flat angles C4'-P-C4' energy: -68.187
flat angles P-C4'-P energy: -36.645
tors. eta vs tors. theta energy: -73.851
Dist. restrs. and SS energy: 4.874 (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: 2
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -853.437360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.437360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.989131 (E_RNA)
where:
Base-Base interactions energy: -610.374
where: short stacking energy: -254.472
Base-Backbone interact. energy: 0.173
local terms energy: -254.788404
where:
bonds (distance) C4'-P energy: -54.303
bonds (distance) P-C4' energy: -58.810
flat angles C4'-P-C4' energy: -45.691
flat angles P-C4'-P energy: -29.603
tors. eta vs tors. theta energy: -66.382
Dist. restrs. and SS energy: 11.552 (S_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: 241
Temperature: 0.900000
Total energy: -1259.744004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.744004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.920610 (E_RNA)
where:
Base-Base interactions energy: -898.214
where: short stacking energy: -365.158
Base-Backbone interact. energy: -1.156
local terms energy: -361.550955
where:
bonds (distance) C4'-P energy: -68.686
bonds (distance) P-C4' energy: -67.914
flat angles C4'-P-C4' energy: -65.634
flat angles P-C4'-P energy: -56.105
tors. eta vs tors. theta energy: -103.211
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: 2, replica: 1
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -1238.225980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.225980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.937027 (E_RNA)
where:
Base-Base interactions energy: -873.286
where: short stacking energy: -364.842
Base-Backbone interact. energy: -0.378
local terms energy: -365.272853
where:
bonds (distance) C4'-P energy: -60.897
bonds (distance) P-C4' energy: -65.130
flat angles C4'-P-C4' energy: -73.409
flat angles P-C4'-P energy: -59.724
tors. eta vs tors. theta energy: -106.113
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: 3, replica: 8
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -1168.344704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.344704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.770463 (E_RNA)
where:
Base-Base interactions energy: -859.634
where: short stacking energy: -345.890
Base-Backbone interact. energy: 4.569
local terms energy: -314.705857
where:
bonds (distance) C4'-P energy: -51.067
bonds (distance) P-C4' energy: -60.298
flat angles C4'-P-C4' energy: -68.126
flat angles P-C4'-P energy: -44.870
tors. eta vs tors. theta energy: -90.344
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -1094.011261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.011261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.969651 (E_RNA)
where:
Base-Base interactions energy: -772.442
where: short stacking energy: -320.728
Base-Backbone interact. energy: -0.420
local terms energy: -322.107839
where:
bonds (distance) C4'-P energy: -66.677
bonds (distance) P-C4' energy: -51.664
flat angles C4'-P-C4' energy: -68.567
flat angles P-C4'-P energy: -41.720
tors. eta vs tors. theta energy: -93.480
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -1060.367453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.367453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.868622 (E_RNA)
where:
Base-Base interactions energy: -757.420
where: short stacking energy: -303.404
Base-Backbone interact. energy: 1.252
local terms energy: -304.700645
where:
bonds (distance) C4'-P energy: -48.363
bonds (distance) P-C4' energy: -55.884
flat angles C4'-P-C4' energy: -67.111
flat angles P-C4'-P energy: -40.387
tors. eta vs tors. theta energy: -92.955
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: 4
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -1035.111587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.111587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.830484 (E_RNA)
where:
Base-Base interactions energy: -717.851
where: short stacking energy: -280.700
Base-Backbone interact. energy: -1.036
local terms energy: -317.448792
where:
bonds (distance) C4'-P energy: -56.706
bonds (distance) P-C4' energy: -61.966
flat angles C4'-P-C4' energy: -67.817
flat angles P-C4'-P energy: -46.799
tors. eta vs tors. theta energy: -84.161
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -950.146928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.146928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.106519 (E_RNA)
where:
Base-Base interactions energy: -659.790
where: short stacking energy: -258.970
Base-Backbone interact. energy: 0.649
local terms energy: -295.965586
where:
bonds (distance) C4'-P energy: -57.478
bonds (distance) P-C4' energy: -55.806
flat angles C4'-P-C4' energy: -63.821
flat angles P-C4'-P energy: -46.118
tors. eta vs tors. theta energy: -72.742
Dist. restrs. and SS energy: 4.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -781.517550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.517550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.754265 (E_RNA)
where:
Base-Base interactions energy: -549.986
where: short stacking energy: -209.395
Base-Backbone interact. energy: 1.395
local terms energy: -243.162735
where:
bonds (distance) C4'-P energy: -47.505
bonds (distance) P-C4' energy: -58.992
flat angles C4'-P-C4' energy: -55.275
flat angles P-C4'-P energy: -30.382
tors. eta vs tors. theta energy: -51.008
Dist. restrs. and SS energy: 10.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1271.335276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.335276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.366906 (E_RNA)
where:
Base-Base interactions energy: -894.370
where: short stacking energy: -372.241
Base-Backbone interact. energy: -0.714
local terms energy: -377.282834
where:
bonds (distance) C4'-P energy: -65.185
bonds (distance) P-C4' energy: -71.171
flat angles C4'-P-C4' energy: -78.422
flat angles P-C4'-P energy: -54.805
tors. eta vs tors. theta energy: -107.699
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: 2, replica: 7
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -1240.788393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.788393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.386473 (E_RNA)
where:
Base-Base interactions energy: -881.178
where: short stacking energy: -366.771
Base-Backbone interact. energy: -2.368
local terms energy: -357.840454
where:
bonds (distance) C4'-P energy: -67.321
bonds (distance) P-C4' energy: -61.361
flat angles C4'-P-C4' energy: -73.677
flat angles P-C4'-P energy: -49.098
tors. eta vs tors. theta energy: -106.383
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: 3, replica: 8
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -1162.891124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.891124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.420372 (E_RNA)
where:
Base-Base interactions energy: -847.548
where: short stacking energy: -339.943
Base-Backbone interact. energy: -0.310
local terms energy: -316.561804
where:
bonds (distance) C4'-P energy: -48.867
bonds (distance) P-C4' energy: -55.225
flat angles C4'-P-C4' energy: -71.345
flat angles P-C4'-P energy: -49.776
tors. eta vs tors. theta energy: -91.349
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -1076.848986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.848986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.605379 (E_RNA)
where:
Base-Base interactions energy: -755.301
where: short stacking energy: -293.048
Base-Backbone interact. energy: -0.545
local terms energy: -321.758872
where:
bonds (distance) C4'-P energy: -63.595
bonds (distance) P-C4' energy: -58.260
flat angles C4'-P-C4' energy: -60.114
flat angles P-C4'-P energy: -50.483
tors. eta vs tors. theta energy: -89.307
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: 5, replica: 5
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -1043.602411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.602411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.345295 (E_RNA)
where:
Base-Base interactions energy: -736.557
where: short stacking energy: -290.514
Base-Backbone interact. energy: -1.791
local terms energy: -306.997777
where:
bonds (distance) C4'-P energy: -50.500
bonds (distance) P-C4' energy: -61.548
flat angles C4'-P-C4' energy: -66.826
flat angles P-C4'-P energy: -42.999
tors. eta vs tors. theta energy: -85.125
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -1023.210549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.210549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.285262 (E_RNA)
where:
Base-Base interactions energy: -734.032
where: short stacking energy: -295.749
Base-Backbone interact. energy: 1.017
local terms energy: -291.270091
where:
bonds (distance) C4'-P energy: -61.865
bonds (distance) P-C4' energy: -50.775
flat angles C4'-P-C4' energy: -57.705
flat angles P-C4'-P energy: -42.649
tors. eta vs tors. theta energy: -78.276
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: 7, replica: 6
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -948.814334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.814334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.506306 (E_RNA)
where:
Base-Base interactions energy: -685.607
where: short stacking energy: -267.880
Base-Backbone interact. energy: 4.012
local terms energy: -269.910946
where:
bonds (distance) C4'-P energy: -40.783
bonds (distance) P-C4' energy: -61.048
flat angles C4'-P-C4' energy: -59.636
flat angles P-C4'-P energy: -31.523
tors. eta vs tors. theta energy: -76.921
Dist. restrs. and SS energy: 2.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -836.558716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.558716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.136412 (E_RNA)
where:
Base-Base interactions energy: -601.561
where: short stacking energy: -235.575
Base-Backbone interact. energy: -1.171
local terms energy: -245.403905
where:
bonds (distance) C4'-P energy: -47.447
bonds (distance) P-C4' energy: -51.666
flat angles C4'-P-C4' energy: -55.461
flat angles P-C4'-P energy: -33.010
tors. eta vs tors. theta energy: -57.820
Dist. restrs. and SS energy: 11.578 (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: 1
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1273.806869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.806869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.547066 (E_RNA)
where:
Base-Base interactions energy: -901.267
where: short stacking energy: -371.962
Base-Backbone interact. energy: -0.566
local terms energy: -372.715404
where:
bonds (distance) C4'-P energy: -66.596
bonds (distance) P-C4' energy: -75.825
flat angles C4'-P-C4' energy: -79.263
flat angles P-C4'-P energy: -56.472
tors. eta vs tors. theta energy: -94.559
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -1230.987692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.987692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.565385 (E_RNA)
where:
Base-Base interactions energy: -883.615
where: short stacking energy: -364.101
Base-Backbone interact. energy: 0.388
local terms energy: -348.337704
where:
bonds (distance) C4'-P energy: -57.160
bonds (distance) P-C4' energy: -59.684
flat angles C4'-P-C4' energy: -69.851
flat angles P-C4'-P energy: -55.177
tors. eta vs tors. theta energy: -106.466
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: 3, replica: 8
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -1162.462813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.462813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.400977 (E_RNA)
where:
Base-Base interactions energy: -818.644
where: short stacking energy: -319.538
Base-Backbone interact. energy: 0.155
local terms energy: -345.911642
where:
bonds (distance) C4'-P energy: -65.743
bonds (distance) P-C4' energy: -66.915
flat angles C4'-P-C4' energy: -72.456
flat angles P-C4'-P energy: -50.666
tors. eta vs tors. theta energy: -90.131
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -1080.332067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.332067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.799172 (E_RNA)
where:
Base-Base interactions energy: -760.578
where: short stacking energy: -309.296
Base-Backbone interact. energy: -0.902
local terms energy: -319.318776
where:
bonds (distance) C4'-P energy: -55.524
bonds (distance) P-C4' energy: -60.964
flat angles C4'-P-C4' energy: -61.769
flat angles P-C4'-P energy: -46.699
tors. eta vs tors. theta energy: -94.362
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: 5, replica: 5
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -1039.203801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.203801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.016537 (E_RNA)
where:
Base-Base interactions energy: -760.428
where: short stacking energy: -305.576
Base-Backbone interact. energy: -0.378
local terms energy: -279.210747
where:
bonds (distance) C4'-P energy: -44.269
bonds (distance) P-C4' energy: -60.207
flat angles C4'-P-C4' energy: -49.495
flat angles P-C4'-P energy: -39.489
tors. eta vs tors. theta energy: -85.750
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: 6, replica: 4
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -1016.633718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.633718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.369446 (E_RNA)
where:
Base-Base interactions energy: -720.053
where: short stacking energy: -295.081
Base-Backbone interact. energy: -0.686
local terms energy: -296.629929
where:
bonds (distance) C4'-P energy: -52.597
bonds (distance) P-C4' energy: -59.904
flat angles C4'-P-C4' energy: -64.842
flat angles P-C4'-P energy: -35.231
tors. eta vs tors. theta energy: -84.056
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: 7, replica: 6
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -929.264590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.264590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.771539 (E_RNA)
where:
Base-Base interactions energy: -659.629
where: short stacking energy: -264.302
Base-Backbone interact. energy: -0.161
local terms energy: -273.982327
where:
bonds (distance) C4'-P energy: -40.790
bonds (distance) P-C4' energy: -64.917
flat angles C4'-P-C4' energy: -58.769
flat angles P-C4'-P energy: -39.442
tors. eta vs tors. theta energy: -70.065
Dist. restrs. and SS energy: 4.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -830.643912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.643912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.447226 (E_RNA)
where:
Base-Base interactions energy: -579.802
where: short stacking energy: -233.248
Base-Backbone interact. energy: 0.599
local terms energy: -267.243740
where:
bonds (distance) C4'-P energy: -50.761
bonds (distance) P-C4' energy: -55.439
flat angles C4'-P-C4' energy: -57.328
flat angles P-C4'-P energy: -35.925
tors. eta vs tors. theta energy: -67.790
Dist. restrs. and SS energy: 15.803 (S_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: 244
Temperature: 0.900000
Total energy: -1261.045360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.045360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.765017 (E_RNA)
where:
Base-Base interactions energy: -894.903
where: short stacking energy: -372.738
Base-Backbone interact. energy: 0.191
local terms energy: -367.053194
where:
bonds (distance) C4'-P energy: -64.044
bonds (distance) P-C4' energy: -71.520
flat angles C4'-P-C4' energy: -70.178
flat angles P-C4'-P energy: -54.337
tors. eta vs tors. theta energy: -106.975
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: 2, replica: 7
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -1218.355135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.355135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.999604 (E_RNA)
where:
Base-Base interactions energy: -868.291
where: short stacking energy: -351.367
Base-Backbone interact. energy: -1.094
local terms energy: -349.614722
where:
bonds (distance) C4'-P energy: -57.270
bonds (distance) P-C4' energy: -67.330
flat angles C4'-P-C4' energy: -68.585
flat angles P-C4'-P energy: -48.715
tors. eta vs tors. theta energy: -107.714
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -1177.600628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.600628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.384642 (E_RNA)
where:
Base-Base interactions energy: -841.784
where: short stacking energy: -338.251
Base-Backbone interact. energy: -0.748
local terms energy: -336.853120
where:
bonds (distance) C4'-P energy: -58.749
bonds (distance) P-C4' energy: -59.626
flat angles C4'-P-C4' energy: -76.765
flat angles P-C4'-P energy: -54.475
tors. eta vs tors. theta energy: -87.239
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -1081.061496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.061496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.964287 (E_RNA)
where:
Base-Base interactions energy: -747.940
where: short stacking energy: -307.196
Base-Backbone interact. energy: -0.590
local terms energy: -333.433985
where:
bonds (distance) C4'-P energy: -64.880
bonds (distance) P-C4' energy: -58.850
flat angles C4'-P-C4' energy: -70.967
flat angles P-C4'-P energy: -47.331
tors. eta vs tors. theta energy: -91.406
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: 5, replica: 4
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -1072.474037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.474037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.439451 (E_RNA)
where:
Base-Base interactions energy: -764.811
where: short stacking energy: -315.454
Base-Backbone interact. energy: -0.925
local terms energy: -307.703964
where:
bonds (distance) C4'-P energy: -56.309
bonds (distance) P-C4' energy: -56.355
flat angles C4'-P-C4' energy: -68.907
flat angles P-C4'-P energy: -39.479
tors. eta vs tors. theta energy: -86.654
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: 6, replica: 5
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -1014.838785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.838785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.649633 (E_RNA)
where:
Base-Base interactions energy: -709.631
where: short stacking energy: -284.437
Base-Backbone interact. energy: -1.165
local terms energy: -305.853031
where:
bonds (distance) C4'-P energy: -49.555
bonds (distance) P-C4' energy: -57.585
flat angles C4'-P-C4' energy: -67.488
flat angles P-C4'-P energy: -44.600
tors. eta vs tors. theta energy: -86.624
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -925.094053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.094053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.493430 (E_RNA)
where:
Base-Base interactions energy: -663.157
where: short stacking energy: -270.472
Base-Backbone interact. energy: 2.914
local terms energy: -269.250366
where:
bonds (distance) C4'-P energy: -45.108
bonds (distance) P-C4' energy: -50.795
flat angles C4'-P-C4' energy: -60.897
flat angles P-C4'-P energy: -44.210
tors. eta vs tors. theta energy: -68.240
Dist. restrs. and SS energy: 4.399 (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: 244
Temperature: 1.350000
Total energy: -821.844757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.844757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.063529 (E_RNA)
where:
Base-Base interactions energy: -582.759
where: short stacking energy: -232.558
Base-Backbone interact. energy: -0.887
local terms energy: -250.417650
where:
bonds (distance) C4'-P energy: -40.935
bonds (distance) P-C4' energy: -49.971
flat angles C4'-P-C4' energy: -67.092
flat angles P-C4'-P energy: -29.422
tors. eta vs tors. theta energy: -62.998
Dist. restrs. and SS energy: 12.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1254.337549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.337549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.743018 (E_RNA)
where:
Base-Base interactions energy: -884.782
where: short stacking energy: -365.418
Base-Backbone interact. energy: -0.697
local terms energy: -369.263585
where:
bonds (distance) C4'-P energy: -59.401
bonds (distance) P-C4' energy: -69.981
flat angles C4'-P-C4' energy: -76.961
flat angles P-C4'-P energy: -54.078
tors. eta vs tors. theta energy: -108.843
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: 7
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -1214.804530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.804530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.842706 (E_RNA)
where:
Base-Base interactions energy: -846.360
where: short stacking energy: -340.513
Base-Backbone interact. energy: -1.256
local terms energy: -368.227286
where:
bonds (distance) C4'-P energy: -62.491
bonds (distance) P-C4' energy: -77.971
flat angles C4'-P-C4' energy: -76.559
flat angles P-C4'-P energy: -47.398
tors. eta vs tors. theta energy: -103.809
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -1174.351433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.351433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.611136 (E_RNA)
where:
Base-Base interactions energy: -838.734
where: short stacking energy: -353.643
Base-Backbone interact. energy: -1.872
local terms energy: -336.005052
where:
bonds (distance) C4'-P energy: -62.213
bonds (distance) P-C4' energy: -63.719
flat angles C4'-P-C4' energy: -65.595
flat angles P-C4'-P energy: -51.417
tors. eta vs tors. theta energy: -93.061
Dist. restrs. and SS energy: 2.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -1067.746221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.746221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.622399 (E_RNA)
where:
Base-Base interactions energy: -774.306
where: short stacking energy: -328.481
Base-Backbone interact. energy: 2.044
local terms energy: -296.360604
where:
bonds (distance) C4'-P energy: -47.416
bonds (distance) P-C4' energy: -59.958
flat angles C4'-P-C4' energy: -62.739
flat angles P-C4'-P energy: -39.895
tors. eta vs tors. theta energy: -86.353
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: 5, replica: 3
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -1050.400619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.400619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.317290 (E_RNA)
where:
Base-Base interactions energy: -740.240
where: short stacking energy: -300.290
Base-Backbone interact. energy: -0.753
local terms energy: -310.324583
where:
bonds (distance) C4'-P energy: -64.124
bonds (distance) P-C4' energy: -47.131
flat angles C4'-P-C4' energy: -64.946
flat angles P-C4'-P energy: -43.507
tors. eta vs tors. theta energy: -90.617
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -1000.959710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.959710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.945612 (E_RNA)
where:
Base-Base interactions energy: -729.492
where: short stacking energy: -284.903
Base-Backbone interact. energy: -0.986
local terms energy: -271.468166
where:
bonds (distance) C4'-P energy: -57.526
bonds (distance) P-C4' energy: -44.167
flat angles C4'-P-C4' energy: -52.966
flat angles P-C4'-P energy: -42.551
tors. eta vs tors. theta energy: -74.258
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: 7, replica: 6
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -923.512779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.512779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.796025 (E_RNA)
where:
Base-Base interactions energy: -671.701
where: short stacking energy: -271.800
Base-Backbone interact. energy: -1.443
local terms energy: -254.652531
where:
bonds (distance) C4'-P energy: -43.139
bonds (distance) P-C4' energy: -47.125
flat angles C4'-P-C4' energy: -54.427
flat angles P-C4'-P energy: -36.615
tors. eta vs tors. theta energy: -73.346
Dist. restrs. and SS energy: 4.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -836.952958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.952958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.365437 (E_RNA)
where:
Base-Base interactions energy: -598.037
where: short stacking energy: -243.066
Base-Backbone interact. energy: -0.488
local terms energy: -247.840407
where:
bonds (distance) C4'-P energy: -48.267
bonds (distance) P-C4' energy: -60.261
flat angles C4'-P-C4' energy: -52.931
flat angles P-C4'-P energy: -26.902
tors. eta vs tors. theta energy: -59.479
Dist. restrs. and SS energy: 9.412 (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: 1
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1250.330824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.330824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.355153 (E_RNA)
where:
Base-Base interactions energy: -878.011
where: short stacking energy: -369.460
Base-Backbone interact. energy: -1.242
local terms energy: -372.102740
where:
bonds (distance) C4'-P energy: -59.957
bonds (distance) P-C4' energy: -66.037
flat angles C4'-P-C4' energy: -76.618
flat angles P-C4'-P energy: -60.777
tors. eta vs tors. theta energy: -108.715
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: 2, replica: 7
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -1231.796686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.796686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.523507 (E_RNA)
where:
Base-Base interactions energy: -873.504
where: short stacking energy: -352.705
Base-Backbone interact. energy: -0.653
local terms energy: -358.366869
where:
bonds (distance) C4'-P energy: -67.549
bonds (distance) P-C4' energy: -61.559
flat angles C4'-P-C4' energy: -79.360
flat angles P-C4'-P energy: -50.389
tors. eta vs tors. theta energy: -99.510
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: 3, replica: 8
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -1179.534741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.534741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.681880 (E_RNA)
where:
Base-Base interactions energy: -838.463
where: short stacking energy: -332.852
Base-Backbone interact. energy: -0.787
local terms energy: -342.432064
where:
bonds (distance) C4'-P energy: -57.135
bonds (distance) P-C4' energy: -64.383
flat angles C4'-P-C4' energy: -72.341
flat angles P-C4'-P energy: -53.729
tors. eta vs tors. theta energy: -94.844
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -1110.257231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.257231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.211912 (E_RNA)
where:
Base-Base interactions energy: -796.942
where: short stacking energy: -327.597
Base-Backbone interact. energy: -2.479
local terms energy: -312.790867
where:
bonds (distance) C4'-P energy: -60.301
bonds (distance) P-C4' energy: -49.364
flat angles C4'-P-C4' energy: -62.838
flat angles P-C4'-P energy: -47.395
tors. eta vs tors. theta energy: -92.893
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -1067.165095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.165095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.966296 (E_RNA)
where:
Base-Base interactions energy: -733.805
where: short stacking energy: -314.721
Base-Backbone interact. energy: 1.225
local terms energy: -335.387081
where:
bonds (distance) C4'-P energy: -58.892
bonds (distance) P-C4' energy: -62.955
flat angles C4'-P-C4' energy: -71.293
flat angles P-C4'-P energy: -45.461
tors. eta vs tors. theta energy: -96.787
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: 6, replica: 5
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -1006.565599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.565599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.146710 (E_RNA)
where:
Base-Base interactions energy: -714.380
where: short stacking energy: -282.028
Base-Backbone interact. energy: -0.223
local terms energy: -293.543601
where:
bonds (distance) C4'-P energy: -64.079
bonds (distance) P-C4' energy: -62.877
flat angles C4'-P-C4' energy: -59.056
flat angles P-C4'-P energy: -25.457
tors. eta vs tors. theta energy: -82.075
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -937.046808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.046808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.942892 (E_RNA)
where:
Base-Base interactions energy: -660.272
where: short stacking energy: -263.625
Base-Backbone interact. energy: -0.772
local terms energy: -281.899237
where:
bonds (distance) C4'-P energy: -38.995
bonds (distance) P-C4' energy: -65.533
flat angles C4'-P-C4' energy: -61.253
flat angles P-C4'-P energy: -48.581
tors. eta vs tors. theta energy: -67.538
Dist. restrs. and SS energy: 5.896 (S_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: 246
Temperature: 1.350000
Total energy: -826.006565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.006565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.242640 (E_RNA)
where:
Base-Base interactions energy: -552.554
where: short stacking energy: -215.755
Base-Backbone interact. energy: -0.577
local terms energy: -290.111367
where:
bonds (distance) C4'-P energy: -62.553
bonds (distance) P-C4' energy: -57.433
flat angles C4'-P-C4' energy: -70.433
flat angles P-C4'-P energy: -40.556
tors. eta vs tors. theta energy: -59.136
Dist. restrs. and SS energy: 17.236 (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: 1
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1249.090296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.090296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.568135 (E_RNA)
where:
Base-Base interactions energy: -892.966
where: short stacking energy: -367.686
Base-Backbone interact. energy: 0.607
local terms energy: -357.209011
where:
bonds (distance) C4'-P energy: -62.813
bonds (distance) P-C4' energy: -60.045
flat angles C4'-P-C4' energy: -78.971
flat angles P-C4'-P energy: -50.944
tors. eta vs tors. theta energy: -104.435
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: 2, replica: 7
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -1208.263962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.263962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.788107 (E_RNA)
where:
Base-Base interactions energy: -854.169
where: short stacking energy: -351.864
Base-Backbone interact. energy: -0.899
local terms energy: -353.854280
where:
bonds (distance) C4'-P energy: -61.243
bonds (distance) P-C4' energy: -63.875
flat angles C4'-P-C4' energy: -80.112
flat angles P-C4'-P energy: -51.317
tors. eta vs tors. theta energy: -97.307
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -1180.131079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.131079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.107138 (E_RNA)
where:
Base-Base interactions energy: -848.643
where: short stacking energy: -340.971
Base-Backbone interact. energy: -1.644
local terms energy: -332.819878
where:
bonds (distance) C4'-P energy: -56.767
bonds (distance) P-C4' energy: -59.073
flat angles C4'-P-C4' energy: -68.611
flat angles P-C4'-P energy: -49.799
tors. eta vs tors. theta energy: -98.570
Dist. restrs. and SS energy: 2.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -1099.852652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.852652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.929586 (E_RNA)
where:
Base-Base interactions energy: -756.367
where: short stacking energy: -316.095
Base-Backbone interact. energy: 0.035
local terms energy: -344.598431
where:
bonds (distance) C4'-P energy: -64.599
bonds (distance) P-C4' energy: -68.195
flat angles C4'-P-C4' energy: -79.022
flat angles P-C4'-P energy: -44.819
tors. eta vs tors. theta energy: -87.964
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -1072.789246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.789246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.807170 (E_RNA)
where:
Base-Base interactions energy: -748.117
where: short stacking energy: -310.708
Base-Backbone interact. energy: -0.509
local terms energy: -325.181028
where:
bonds (distance) C4'-P energy: -56.134
bonds (distance) P-C4' energy: -47.692
flat angles C4'-P-C4' energy: -77.156
flat angles P-C4'-P energy: -46.273
tors. eta vs tors. theta energy: -97.926
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: 6, replica: 5
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -1040.379883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.379883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.505710 (E_RNA)
where:
Base-Base interactions energy: -745.253
where: short stacking energy: -309.711
Base-Backbone interact. energy: 1.349
local terms energy: -297.601474
where:
bonds (distance) C4'-P energy: -55.445
bonds (distance) P-C4' energy: -54.717
flat angles C4'-P-C4' energy: -63.961
flat angles P-C4'-P energy: -42.704
tors. eta vs tors. theta energy: -80.775
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -901.331145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.331145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.223958 (E_RNA)
where:
Base-Base interactions energy: -641.041
where: short stacking energy: -249.161
Base-Backbone interact. energy: -0.469
local terms energy: -265.714011
where:
bonds (distance) C4'-P energy: -46.419
bonds (distance) P-C4' energy: -52.235
flat angles C4'-P-C4' energy: -64.831
flat angles P-C4'-P energy: -32.740
tors. eta vs tors. theta energy: -69.488
Dist. restrs. and SS energy: 5.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -834.721693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.721693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.424267 (E_RNA)
where:
Base-Base interactions energy: -588.554
where: short stacking energy: -238.722
Base-Backbone interact. energy: -0.292
local terms energy: -259.578899
where:
bonds (distance) C4'-P energy: -57.416
bonds (distance) P-C4' energy: -59.041
flat angles C4'-P-C4' energy: -49.369
flat angles P-C4'-P energy: -34.552
tors. eta vs tors. theta energy: -59.201
Dist. restrs. and SS energy: 13.703 (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: 7
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1225.757516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.757516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.293270 (E_RNA)
where:
Base-Base interactions energy: -865.861
where: short stacking energy: -346.921
Base-Backbone interact. energy: -0.404
local terms energy: -360.028269
where:
bonds (distance) C4'-P energy: -56.083
bonds (distance) P-C4' energy: -75.724
flat angles C4'-P-C4' energy: -81.909
flat angles P-C4'-P energy: -48.165
tors. eta vs tors. theta energy: -98.148
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: 2, replica: 1
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -1225.423818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.423818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.746056 (E_RNA)
where:
Base-Base interactions energy: -869.491
where: short stacking energy: -352.341
Base-Backbone interact. energy: -0.823
local terms energy: -355.431130
where:
bonds (distance) C4'-P energy: -60.442
bonds (distance) P-C4' energy: -60.977
flat angles C4'-P-C4' energy: -76.885
flat angles P-C4'-P energy: -53.199
tors. eta vs tors. theta energy: -103.929
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: 248
Temperature: 1.028571
Total energy: -1189.106767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.106767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.049726 (E_RNA)
where:
Base-Base interactions energy: -840.888
where: short stacking energy: -341.084
Base-Backbone interact. energy: -0.711
local terms energy: -349.450574
where:
bonds (distance) C4'-P energy: -63.770
bonds (distance) P-C4' energy: -53.414
flat angles C4'-P-C4' energy: -78.188
flat angles P-C4'-P energy: -56.289
tors. eta vs tors. theta energy: -97.789
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -1095.281535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.281535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.210963 (E_RNA)
where:
Base-Base interactions energy: -754.681
where: short stacking energy: -312.870
Base-Backbone interact. energy: -1.354
local terms energy: -340.175494
where:
bonds (distance) C4'-P energy: -64.109
bonds (distance) P-C4' energy: -65.058
flat angles C4'-P-C4' energy: -71.180
flat angles P-C4'-P energy: -42.020
tors. eta vs tors. theta energy: -97.808
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: 5, replica: 3
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -1076.268330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.268330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.118504 (E_RNA)
where:
Base-Base interactions energy: -764.327
where: short stacking energy: -311.246
Base-Backbone interact. energy: 0.187
local terms energy: -312.978349
where:
bonds (distance) C4'-P energy: -42.661
bonds (distance) P-C4' energy: -64.093
flat angles C4'-P-C4' energy: -73.295
flat angles P-C4'-P energy: -42.065
tors. eta vs tors. theta energy: -90.864
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -1014.296750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.296750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.499926 (E_RNA)
where:
Base-Base interactions energy: -720.603
where: short stacking energy: -278.058
Base-Backbone interact. energy: -0.636
local terms energy: -294.260932
where:
bonds (distance) C4'-P energy: -44.973
bonds (distance) P-C4' energy: -52.272
flat angles C4'-P-C4' energy: -77.295
flat angles P-C4'-P energy: -48.382
tors. eta vs tors. theta energy: -71.339
Dist. restrs. and SS energy: 1.203 (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: 6
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -930.788524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.788524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.961979 (E_RNA)
where:
Base-Base interactions energy: -669.738
where: short stacking energy: -259.256
Base-Backbone interact. energy: 4.201
local terms energy: -271.424943
where:
bonds (distance) C4'-P energy: -49.763
bonds (distance) P-C4' energy: -52.318
flat angles C4'-P-C4' energy: -65.446
flat angles P-C4'-P energy: -39.726
tors. eta vs tors. theta energy: -64.172
Dist. restrs. and SS energy: 6.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -869.483395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.483395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.996774 (E_RNA)
where:
Base-Base interactions energy: -612.585
where: short stacking energy: -247.004
Base-Backbone interact. energy: -0.430
local terms energy: -265.982374
where:
bonds (distance) C4'-P energy: -60.126
bonds (distance) P-C4' energy: -57.720
flat angles C4'-P-C4' energy: -45.908
flat angles P-C4'-P energy: -34.688
tors. eta vs tors. theta energy: -67.540
Dist. restrs. and SS energy: 9.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1245.653865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.653865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.296701 (E_RNA)
where:
Base-Base interactions energy: -877.791
where: short stacking energy: -364.931
Base-Backbone interact. energy: -0.545
local terms energy: -368.961308
where:
bonds (distance) C4'-P energy: -71.431
bonds (distance) P-C4' energy: -55.395
flat angles C4'-P-C4' energy: -78.821
flat angles P-C4'-P energy: -58.292
tors. eta vs tors. theta energy: -105.023
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -1206.839999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.839999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.878402 (E_RNA)
where:
Base-Base interactions energy: -869.673
where: short stacking energy: -356.191
Base-Backbone interact. energy: -2.093
local terms energy: -338.112288
where:
bonds (distance) C4'-P energy: -48.866
bonds (distance) P-C4' energy: -62.597
flat angles C4'-P-C4' energy: -77.358
flat angles P-C4'-P energy: -42.421
tors. eta vs tors. theta energy: -106.869
Dist. restrs. and SS energy: 3.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -1201.599056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.599056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.268317 (E_RNA)
where:
Base-Base interactions energy: -861.334
where: short stacking energy: -363.618
Base-Backbone interact. energy: -0.139
local terms energy: -340.796041
where:
bonds (distance) C4'-P energy: -50.058
bonds (distance) P-C4' energy: -67.209
flat angles C4'-P-C4' energy: -67.750
flat angles P-C4'-P energy: -51.450
tors. eta vs tors. theta energy: -104.329
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: 249
Temperature: 1.092857
Total energy: -1130.421825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.421825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.957604 (E_RNA)
where:
Base-Base interactions energy: -797.292
where: short stacking energy: -338.102
Base-Backbone interact. energy: -0.830
local terms energy: -332.834950
where:
bonds (distance) C4'-P energy: -57.493
bonds (distance) P-C4' energy: -59.326
flat angles C4'-P-C4' energy: -71.988
flat angles P-C4'-P energy: -40.442
tors. eta vs tors. theta energy: -103.585
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: 5, replica: 3
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -1074.380432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.380432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.543764 (E_RNA)
where:
Base-Base interactions energy: -752.612
where: short stacking energy: -312.243
Base-Backbone interact. energy: -1.232
local terms energy: -321.699938
where:
bonds (distance) C4'-P energy: -55.989
bonds (distance) P-C4' energy: -67.907
flat angles C4'-P-C4' energy: -63.030
flat angles P-C4'-P energy: -45.185
tors. eta vs tors. theta energy: -89.589
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: 6, replica: 5
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -1028.333208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.333208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.037582 (E_RNA)
where:
Base-Base interactions energy: -739.747
where: short stacking energy: -309.184
Base-Backbone interact. energy: 0.259
local terms energy: -289.549130
where:
bonds (distance) C4'-P energy: -50.436
bonds (distance) P-C4' energy: -46.147
flat angles C4'-P-C4' energy: -59.485
flat angles P-C4'-P energy: -46.779
tors. eta vs tors. theta energy: -86.702
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: 6
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -934.851199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.851199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.890372 (E_RNA)
where:
Base-Base interactions energy: -668.357
where: short stacking energy: -253.831
Base-Backbone interact. energy: 1.374
local terms energy: -272.495722
where:
bonds (distance) C4'-P energy: -56.902
bonds (distance) P-C4' energy: -50.146
flat angles C4'-P-C4' energy: -61.549
flat angles P-C4'-P energy: -49.731
tors. eta vs tors. theta energy: -54.167
Dist. restrs. and SS energy: 4.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -883.575896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.575896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.540094 (E_RNA)
where:
Base-Base interactions energy: -624.472
where: short stacking energy: -266.028
Base-Backbone interact. energy: -1.265
local terms energy: -265.803222
where:
bonds (distance) C4'-P energy: -63.670
bonds (distance) P-C4' energy: -37.820
flat angles C4'-P-C4' energy: -61.309
flat angles P-C4'-P energy: -29.731
tors. eta vs tors. theta energy: -73.273
Dist. restrs. and SS energy: 7.964 (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: 7
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1236.044731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.044731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.563323 (E_RNA)
where:
Base-Base interactions energy: -882.263
where: short stacking energy: -364.975
Base-Backbone interact. energy: -0.568
local terms energy: -353.732079
where:
bonds (distance) C4'-P energy: -65.357
bonds (distance) P-C4' energy: -63.477
flat angles C4'-P-C4' energy: -80.649
flat angles P-C4'-P energy: -45.374
tors. eta vs tors. theta energy: -98.874
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: 2, replica: 8
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -1211.153013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.153013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.246875 (E_RNA)
where:
Base-Base interactions energy: -860.785
where: short stacking energy: -337.349
Base-Backbone interact. energy: -1.633
local terms energy: -350.829100
where:
bonds (distance) C4'-P energy: -58.131
bonds (distance) P-C4' energy: -67.072
flat angles C4'-P-C4' energy: -73.043
flat angles P-C4'-P energy: -56.342
tors. eta vs tors. theta energy: -96.241
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -1190.849262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.849262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.561116 (E_RNA)
where:
Base-Base interactions energy: -828.790
where: short stacking energy: -341.251
Base-Backbone interact. energy: -0.633
local terms energy: -362.138281
where:
bonds (distance) C4'-P energy: -61.093
bonds (distance) P-C4' energy: -71.354
flat angles C4'-P-C4' energy: -75.135
flat angles P-C4'-P energy: -55.755
tors. eta vs tors. theta energy: -98.801
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -1129.356696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.356696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.880502 (E_RNA)
where:
Base-Base interactions energy: -790.326
where: short stacking energy: -326.338
Base-Backbone interact. energy: -0.142
local terms energy: -339.412658
where:
bonds (distance) C4'-P energy: -51.476
bonds (distance) P-C4' energy: -62.035
flat angles C4'-P-C4' energy: -74.848
flat angles P-C4'-P energy: -51.248
tors. eta vs tors. theta energy: -99.805
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: 5, replica: 5
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -1058.304992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.304992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.341913 (E_RNA)
where:
Base-Base interactions energy: -746.968
where: short stacking energy: -301.314
Base-Backbone interact. energy: -0.937
local terms energy: -311.650814
where:
bonds (distance) C4'-P energy: -60.917
bonds (distance) P-C4' energy: -64.053
flat angles C4'-P-C4' energy: -61.271
flat angles P-C4'-P energy: -43.864
tors. eta vs tors. theta energy: -81.547
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -1023.611544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.611544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.386214 (E_RNA)
where:
Base-Base interactions energy: -722.175
where: short stacking energy: -276.070
Base-Backbone interact. energy: -0.788
local terms energy: -301.423216
where:
bonds (distance) C4'-P energy: -54.217
bonds (distance) P-C4' energy: -55.571
flat angles C4'-P-C4' energy: -70.516
flat angles P-C4'-P energy: -33.144
tors. eta vs tors. theta energy: -87.976
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -934.478141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.478141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.994331 (E_RNA)
where:
Base-Base interactions energy: -674.359
where: short stacking energy: -276.154
Base-Backbone interact. energy: 0.090
local terms energy: -265.725030
where:
bonds (distance) C4'-P energy: -50.011
bonds (distance) P-C4' energy: -47.752
flat angles C4'-P-C4' energy: -68.471
flat angles P-C4'-P energy: -29.081
tors. eta vs tors. theta energy: -70.410
Dist. restrs. and SS energy: 5.516 (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: 2
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -844.511948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.511948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.259907 (E_RNA)
where:
Base-Base interactions energy: -617.210
where: short stacking energy: -250.200
Base-Backbone interact. energy: -2.080
local terms energy: -238.970021
where:
bonds (distance) C4'-P energy: -52.850
bonds (distance) P-C4' energy: -49.248
flat angles C4'-P-C4' energy: -45.662
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -67.645
Dist. restrs. and SS energy: 13.748 (S_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: 251
Temperature: 0.900000
Total energy: -1232.721700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.721700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.574330 (E_RNA)
where:
Base-Base interactions energy: -867.103
where: short stacking energy: -365.332
Base-Backbone interact. energy: -0.487
local terms energy: -365.984039
where:
bonds (distance) C4'-P energy: -69.359
bonds (distance) P-C4' energy: -73.010
flat angles C4'-P-C4' energy: -75.781
flat angles P-C4'-P energy: -47.346
tors. eta vs tors. theta energy: -100.488
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -1242.199026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.199026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.781419 (E_RNA)
where:
Base-Base interactions energy: -879.903
where: short stacking energy: -354.388
Base-Backbone interact. energy: -0.195
local terms energy: -363.683812
where:
bonds (distance) C4'-P energy: -67.919
bonds (distance) P-C4' energy: -63.232
flat angles C4'-P-C4' energy: -72.509
flat angles P-C4'-P energy: -64.458
tors. eta vs tors. theta energy: -95.566
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -1206.598036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.598036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.468185 (E_RNA)
where:
Base-Base interactions energy: -845.685
where: short stacking energy: -342.604
Base-Backbone interact. energy: -2.248
local terms energy: -359.535366
where:
bonds (distance) C4'-P energy: -63.967
bonds (distance) P-C4' energy: -63.822
flat angles C4'-P-C4' energy: -77.992
flat angles P-C4'-P energy: -47.597
tors. eta vs tors. theta energy: -106.157
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: 4, replica: 4
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -1129.759380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.759380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.542689 (E_RNA)
where:
Base-Base interactions energy: -767.341
where: short stacking energy: -324.779
Base-Backbone interact. energy: -1.021
local terms energy: -363.180849
where:
bonds (distance) C4'-P energy: -65.398
bonds (distance) P-C4' energy: -72.462
flat angles C4'-P-C4' energy: -72.622
flat angles P-C4'-P energy: -54.150
tors. eta vs tors. theta energy: -98.550
Dist. restrs. and SS energy: 1.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -1025.116381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.116381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.708837 (E_RNA)
where:
Base-Base interactions energy: -733.737
where: short stacking energy: -308.872
Base-Backbone interact. energy: 0.713
local terms energy: -292.685348
where:
bonds (distance) C4'-P energy: -54.336
bonds (distance) P-C4' energy: -62.371
flat angles C4'-P-C4' energy: -57.458
flat angles P-C4'-P energy: -37.472
tors. eta vs tors. theta energy: -81.048
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: 6, replica: 6
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -982.948214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.948214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.524881 (E_RNA)
where:
Base-Base interactions energy: -696.113
where: short stacking energy: -278.823
Base-Backbone interact. energy: 3.509
local terms energy: -292.921052
where:
bonds (distance) C4'-P energy: -47.184
bonds (distance) P-C4' energy: -61.448
flat angles C4'-P-C4' energy: -67.604
flat angles P-C4'-P energy: -47.480
tors. eta vs tors. theta energy: -69.206
Dist. restrs. and SS energy: 2.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -996.856131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.856131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.896747 (E_RNA)
where:
Base-Base interactions energy: -712.404
where: short stacking energy: -293.383
Base-Backbone interact. energy: -0.207
local terms energy: -285.286252
where:
bonds (distance) C4'-P energy: -38.539
bonds (distance) P-C4' energy: -66.454
flat angles C4'-P-C4' energy: -55.708
flat angles P-C4'-P energy: -41.310
tors. eta vs tors. theta energy: -83.275
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -869.821965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.821965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.434473 (E_RNA)
where:
Base-Base interactions energy: -640.526
where: short stacking energy: -262.501
Base-Backbone interact. energy: 4.721
local terms energy: -255.629724
where:
bonds (distance) C4'-P energy: -43.762
bonds (distance) P-C4' energy: -65.500
flat angles C4'-P-C4' energy: -65.761
flat angles P-C4'-P energy: -21.679
tors. eta vs tors. theta energy: -58.927
Dist. restrs. and SS energy: 21.613 (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: 252
Temperature: 0.900000
Total energy: -1240.613295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.613295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.005582 (E_RNA)
where:
Base-Base interactions energy: -889.818
where: short stacking energy: -346.940
Base-Backbone interact. energy: 1.231
local terms energy: -353.419394
where:
bonds (distance) C4'-P energy: -63.052
bonds (distance) P-C4' energy: -62.987
flat angles C4'-P-C4' energy: -76.118
flat angles P-C4'-P energy: -49.691
tors. eta vs tors. theta energy: -101.571
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -1231.371399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.371399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.348173 (E_RNA)
where:
Base-Base interactions energy: -867.813
where: short stacking energy: -345.035
Base-Backbone interact. energy: -1.686
local terms energy: -362.849252
where:
bonds (distance) C4'-P energy: -59.918
bonds (distance) P-C4' energy: -69.057
flat angles C4'-P-C4' energy: -77.357
flat angles P-C4'-P energy: -57.267
tors. eta vs tors. theta energy: -99.250
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: 3, replica: 1
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -1188.381181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.381181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.981322 (E_RNA)
where:
Base-Base interactions energy: -847.290
where: short stacking energy: -339.771
Base-Backbone interact. energy: -0.297
local terms energy: -341.394466
where:
bonds (distance) C4'-P energy: -57.604
bonds (distance) P-C4' energy: -58.028
flat angles C4'-P-C4' energy: -75.482
flat angles P-C4'-P energy: -55.151
tors. eta vs tors. theta energy: -95.130
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: 4, replica: 4
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -1117.445706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.445706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.172312 (E_RNA)
where:
Base-Base interactions energy: -794.534
where: short stacking energy: -345.230
Base-Backbone interact. energy: -0.392
local terms energy: -323.246021
where:
bonds (distance) C4'-P energy: -59.748
bonds (distance) P-C4' energy: -56.012
flat angles C4'-P-C4' energy: -72.622
flat angles P-C4'-P energy: -37.110
tors. eta vs tors. theta energy: -97.755
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: 5, replica: 5
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -1061.401521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.401521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.126153 (E_RNA)
where:
Base-Base interactions energy: -751.301
where: short stacking energy: -313.909
Base-Backbone interact. energy: -0.588
local terms energy: -310.236817
where:
bonds (distance) C4'-P energy: -52.978
bonds (distance) P-C4' energy: -60.150
flat angles C4'-P-C4' energy: -70.062
flat angles P-C4'-P energy: -40.974
tors. eta vs tors. theta energy: -86.072
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: 6, replica: 6
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -957.608511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.608511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.332333 (E_RNA)
where:
Base-Base interactions energy: -667.028
where: short stacking energy: -260.189
Base-Backbone interact. energy: -0.851
local terms energy: -293.452949
where:
bonds (distance) C4'-P energy: -61.401
bonds (distance) P-C4' energy: -47.841
flat angles C4'-P-C4' energy: -64.758
flat angles P-C4'-P energy: -54.676
tors. eta vs tors. theta energy: -64.777
Dist. restrs. and SS energy: 3.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -1002.339741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.339741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.140743 (E_RNA)
where:
Base-Base interactions energy: -708.238
where: short stacking energy: -291.615
Base-Backbone interact. energy: -0.483
local terms energy: -295.419963
where:
bonds (distance) C4'-P energy: -50.972
bonds (distance) P-C4' energy: -60.414
flat angles C4'-P-C4' energy: -56.339
flat angles P-C4'-P energy: -43.651
tors. eta vs tors. theta energy: -84.045
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -834.295238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.295238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.405259 (E_RNA)
where:
Base-Base interactions energy: -602.164
where: short stacking energy: -249.373
Base-Backbone interact. energy: -0.903
local terms energy: -239.337875
where:
bonds (distance) C4'-P energy: -35.991
bonds (distance) P-C4' energy: -47.781
flat angles C4'-P-C4' energy: -52.235
flat angles P-C4'-P energy: -37.301
tors. eta vs tors. theta energy: -66.030
Dist. restrs. and SS energy: 8.110 (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: 8
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1248.614409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.614409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.355631 (E_RNA)
where:
Base-Base interactions energy: -885.511
where: short stacking energy: -358.501
Base-Backbone interact. energy: 0.754
local terms energy: -365.599039
where:
bonds (distance) C4'-P energy: -64.317
bonds (distance) P-C4' energy: -62.953
flat angles C4'-P-C4' energy: -79.189
flat angles P-C4'-P energy: -56.118
tors. eta vs tors. theta energy: -103.022
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -1214.940455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.940455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.529815 (E_RNA)
where:
Base-Base interactions energy: -861.736
where: short stacking energy: -345.348
Base-Backbone interact. energy: -0.624
local terms energy: -353.169738
where:
bonds (distance) C4'-P energy: -58.445
bonds (distance) P-C4' energy: -64.477
flat angles C4'-P-C4' energy: -80.391
flat angles P-C4'-P energy: -56.671
tors. eta vs tors. theta energy: -93.187
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: 7
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -1214.922592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.922592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.782863 (E_RNA)
where:
Base-Base interactions energy: -877.579
where: short stacking energy: -358.960
Base-Backbone interact. energy: -1.384
local terms energy: -336.819764
where:
bonds (distance) C4'-P energy: -65.495
bonds (distance) P-C4' energy: -61.261
flat angles C4'-P-C4' energy: -66.260
flat angles P-C4'-P energy: -52.260
tors. eta vs tors. theta energy: -91.543
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: 4, replica: 5
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -1077.790080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.790080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.358507 (E_RNA)
where:
Base-Base interactions energy: -762.676
where: short stacking energy: -291.721
Base-Backbone interact. energy: -1.383
local terms energy: -314.298859
where:
bonds (distance) C4'-P energy: -61.015
bonds (distance) P-C4' energy: -67.377
flat angles C4'-P-C4' energy: -68.168
flat angles P-C4'-P energy: -42.887
tors. eta vs tors. theta energy: -74.851
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: 5, replica: 4
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -1084.214242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.214242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.235329 (E_RNA)
where:
Base-Base interactions energy: -768.904
where: short stacking energy: -322.350
Base-Backbone interact. energy: -0.838
local terms energy: -315.493274
where:
bonds (distance) C4'-P energy: -57.935
bonds (distance) P-C4' energy: -49.024
flat angles C4'-P-C4' energy: -69.738
flat angles P-C4'-P energy: -50.237
tors. eta vs tors. theta energy: -88.559
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: 6, replica: 3
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -1035.350527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.350527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.982195 (E_RNA)
where:
Base-Base interactions energy: -748.901
where: short stacking energy: -294.754
Base-Backbone interact. energy: -0.665
local terms energy: -286.415689
where:
bonds (distance) C4'-P energy: -41.516
bonds (distance) P-C4' energy: -54.270
flat angles C4'-P-C4' energy: -68.605
flat angles P-C4'-P energy: -42.796
tors. eta vs tors. theta energy: -79.229
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: 7, replica: 6
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -971.366129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.366129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.723080 (E_RNA)
where:
Base-Base interactions energy: -681.535
where: short stacking energy: -264.487
Base-Backbone interact. energy: 1.098
local terms energy: -293.286453
where:
bonds (distance) C4'-P energy: -53.090
bonds (distance) P-C4' energy: -71.692
flat angles C4'-P-C4' energy: -66.436
flat angles P-C4'-P energy: -31.612
tors. eta vs tors. theta energy: -70.457
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -808.744446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.744446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.621232 (E_RNA)
where:
Base-Base interactions energy: -585.346
where: short stacking energy: -231.671
Base-Backbone interact. energy: 2.869
local terms energy: -241.144559
where:
bonds (distance) C4'-P energy: -47.058
bonds (distance) P-C4' energy: -62.186
flat angles C4'-P-C4' energy: -44.038
flat angles P-C4'-P energy: -30.703
tors. eta vs tors. theta energy: -57.159
Dist. restrs. and SS energy: 14.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1269.486929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.486929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.198055 (E_RNA)
where:
Base-Base interactions energy: -901.977
where: short stacking energy: -378.406
Base-Backbone interact. energy: -0.385
local terms energy: -368.836275
where:
bonds (distance) C4'-P energy: -67.092
bonds (distance) P-C4' energy: -65.797
flat angles C4'-P-C4' energy: -76.545
flat angles P-C4'-P energy: -56.515
tors. eta vs tors. theta energy: -102.888
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -1210.320474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.320474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.849154 (E_RNA)
where:
Base-Base interactions energy: -851.351
where: short stacking energy: -343.158
Base-Backbone interact. energy: 0.702
local terms energy: -360.199636
where:
bonds (distance) C4'-P energy: -65.563
bonds (distance) P-C4' energy: -58.825
flat angles C4'-P-C4' energy: -83.713
flat angles P-C4'-P energy: -56.209
tors. eta vs tors. theta energy: -95.890
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: 3, replica: 7
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -1215.810834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.810834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.333681 (E_RNA)
where:
Base-Base interactions energy: -873.773
where: short stacking energy: -351.428
Base-Backbone interact. energy: 2.276
local terms energy: -344.836148
where:
bonds (distance) C4'-P energy: -64.254
bonds (distance) P-C4' energy: -59.710
flat angles C4'-P-C4' energy: -73.533
flat angles P-C4'-P energy: -53.009
tors. eta vs tors. theta energy: -94.329
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: 4, replica: 5
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -1093.714064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.714064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.159891 (E_RNA)
where:
Base-Base interactions energy: -781.533
where: short stacking energy: -318.344
Base-Backbone interact. energy: 1.966
local terms energy: -314.592192
where:
bonds (distance) C4'-P energy: -50.358
bonds (distance) P-C4' energy: -64.059
flat angles C4'-P-C4' energy: -68.992
flat angles P-C4'-P energy: -46.265
tors. eta vs tors. theta energy: -84.919
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: 4
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -1078.315093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.315093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.869321 (E_RNA)
where:
Base-Base interactions energy: -751.274
where: short stacking energy: -313.213
Base-Backbone interact. energy: 0.425
local terms energy: -329.020078
where:
bonds (distance) C4'-P energy: -55.930
bonds (distance) P-C4' energy: -68.649
flat angles C4'-P-C4' energy: -64.146
flat angles P-C4'-P energy: -53.394
tors. eta vs tors. theta energy: -86.901
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -1010.946011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.946011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.148106 (E_RNA)
where:
Base-Base interactions energy: -739.037
where: short stacking energy: -290.649
Base-Backbone interact. energy: -2.124
local terms energy: -270.987402
where:
bonds (distance) C4'-P energy: -43.572
bonds (distance) P-C4' energy: -51.662
flat angles C4'-P-C4' energy: -60.069
flat angles P-C4'-P energy: -33.181
tors. eta vs tors. theta energy: -82.504
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -917.537082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.537082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.726774 (E_RNA)
where:
Base-Base interactions energy: -638.966
where: short stacking energy: -257.637
Base-Backbone interact. energy: -0.977
local terms energy: -284.783860
where:
bonds (distance) C4'-P energy: -57.937
bonds (distance) P-C4' energy: -62.247
flat angles C4'-P-C4' energy: -59.390
flat angles P-C4'-P energy: -31.084
tors. eta vs tors. theta energy: -74.126
Dist. restrs. and SS energy: 7.190 (S_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: 254
Temperature: 1.350000
Total energy: -819.175543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.175543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.139160 (E_RNA)
where:
Base-Base interactions energy: -572.190
where: short stacking energy: -234.334
Base-Backbone interact. energy: 0.410
local terms energy: -264.359178
where:
bonds (distance) C4'-P energy: -62.118
bonds (distance) P-C4' energy: -48.794
flat angles C4'-P-C4' energy: -43.840
flat angles P-C4'-P energy: -48.034
tors. eta vs tors. theta energy: -61.573
Dist. restrs. and SS energy: 16.964 (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: 255
Temperature: 0.900000
Total energy: -1254.920842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.920842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.551577 (E_RNA)
where:
Base-Base interactions energy: -897.336
where: short stacking energy: -361.069
Base-Backbone interact. energy: -0.242
local terms energy: -358.972719
where:
bonds (distance) C4'-P energy: -59.342
bonds (distance) P-C4' energy: -65.144
flat angles C4'-P-C4' energy: -76.926
flat angles P-C4'-P energy: -53.270
tors. eta vs tors. theta energy: -104.291
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -1228.364472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.364472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.198498 (E_RNA)
where:
Base-Base interactions energy: -867.722
where: short stacking energy: -349.387
Base-Backbone interact. energy: -0.903
local terms energy: -360.573188
where:
bonds (distance) C4'-P energy: -60.118
bonds (distance) P-C4' energy: -68.921
flat angles C4'-P-C4' energy: -77.915
flat angles P-C4'-P energy: -55.186
tors. eta vs tors. theta energy: -98.434
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -1194.117621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.117621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.435332 (E_RNA)
where:
Base-Base interactions energy: -869.744
where: short stacking energy: -344.039
Base-Backbone interact. energy: -1.445
local terms energy: -323.246524
where:
bonds (distance) C4'-P energy: -50.741
bonds (distance) P-C4' energy: -55.972
flat angles C4'-P-C4' energy: -72.250
flat angles P-C4'-P energy: -48.814
tors. eta vs tors. theta energy: -95.469
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: 5
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -1078.936155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.936155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.331083 (E_RNA)
where:
Base-Base interactions energy: -773.040
where: short stacking energy: -313.524
Base-Backbone interact. energy: 1.785
local terms energy: -308.075763
where:
bonds (distance) C4'-P energy: -60.537
bonds (distance) P-C4' energy: -45.556
flat angles C4'-P-C4' energy: -73.619
flat angles P-C4'-P energy: -48.561
tors. eta vs tors. theta energy: -79.802
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: 4
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -1058.645933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.645933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.451495 (E_RNA)
where:
Base-Base interactions energy: -729.674
where: short stacking energy: -291.005
Base-Backbone interact. energy: -1.532
local terms energy: -329.244726
where:
bonds (distance) C4'-P energy: -60.031
bonds (distance) P-C4' energy: -63.206
flat angles C4'-P-C4' energy: -74.174
flat angles P-C4'-P energy: -36.038
tors. eta vs tors. theta energy: -95.795
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: 6, replica: 3
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -997.720282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.720282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.649236 (E_RNA)
where:
Base-Base interactions energy: -698.776
where: short stacking energy: -286.967
Base-Backbone interact. energy: -1.051
local terms energy: -298.822170
where:
bonds (distance) C4'-P energy: -57.840
bonds (distance) P-C4' energy: -58.382
flat angles C4'-P-C4' energy: -71.777
flat angles P-C4'-P energy: -28.710
tors. eta vs tors. theta energy: -82.113
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: 7, replica: 6
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -929.660547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.660547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.305963 (E_RNA)
where:
Base-Base interactions energy: -668.388
where: short stacking energy: -266.432
Base-Backbone interact. energy: 0.886
local terms energy: -265.803299
where:
bonds (distance) C4'-P energy: -55.289
bonds (distance) P-C4' energy: -54.623
flat angles C4'-P-C4' energy: -62.264
flat angles P-C4'-P energy: -33.225
tors. eta vs tors. theta energy: -60.401
Dist. restrs. and SS energy: 3.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -798.849387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.849387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.388422 (E_RNA)
where:
Base-Base interactions energy: -586.022
where: short stacking energy: -247.412
Base-Backbone interact. energy: -1.150
local terms energy: -232.216552
where:
bonds (distance) C4'-P energy: -36.456
bonds (distance) P-C4' energy: -44.123
flat angles C4'-P-C4' energy: -60.454
flat angles P-C4'-P energy: -37.380
tors. eta vs tors. theta energy: -53.804
Dist. restrs. and SS energy: 20.539 (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: 8
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -1251.231216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.231216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.622118 (E_RNA)
where:
Base-Base interactions energy: -890.995
where: short stacking energy: -374.077
Base-Backbone interact. energy: 2.289
local terms energy: -364.916121
where:
bonds (distance) C4'-P energy: -64.087
bonds (distance) P-C4' energy: -59.438
flat angles C4'-P-C4' energy: -77.760
flat angles P-C4'-P energy: -58.048
tors. eta vs tors. theta energy: -105.584
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -1226.691751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.691751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.493312 (E_RNA)
where:
Base-Base interactions energy: -868.659
where: short stacking energy: -350.658
Base-Backbone interact. energy: 0.186
local terms energy: -359.755666
where:
bonds (distance) C4'-P energy: -60.449
bonds (distance) P-C4' energy: -72.717
flat angles C4'-P-C4' energy: -74.481
flat angles P-C4'-P energy: -51.123
tors. eta vs tors. theta energy: -100.985
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -1195.744758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.744758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.402049 (E_RNA)
where:
Base-Base interactions energy: -839.637
where: short stacking energy: -332.853
Base-Backbone interact. energy: -2.006
local terms energy: -354.759612
where:
bonds (distance) C4'-P energy: -67.794
bonds (distance) P-C4' energy: -70.306
flat angles C4'-P-C4' energy: -72.128
flat angles P-C4'-P energy: -53.382
tors. eta vs tors. theta energy: -91.149
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: 4, replica: 5
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -1077.586744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.586744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.661943 (E_RNA)
where:
Base-Base interactions energy: -768.223
where: short stacking energy: -313.795
Base-Backbone interact. energy: -0.486
local terms energy: -309.953205
where:
bonds (distance) C4'-P energy: -55.854
bonds (distance) P-C4' energy: -72.438
flat angles C4'-P-C4' energy: -62.206
flat angles P-C4'-P energy: -38.718
tors. eta vs tors. theta energy: -80.738
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: 5, replica: 4
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -1072.245027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.245027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.998061 (E_RNA)
where:
Base-Base interactions energy: -764.408
where: short stacking energy: -309.961
Base-Backbone interact. energy: -1.147
local terms energy: -307.443231
where:
bonds (distance) C4'-P energy: -54.044
bonds (distance) P-C4' energy: -62.371
flat angles C4'-P-C4' energy: -62.285
flat angles P-C4'-P energy: -44.610
tors. eta vs tors. theta energy: -84.133
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: 3
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -1019.198211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.198211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.940218 (E_RNA)
where:
Base-Base interactions energy: -722.964
where: short stacking energy: -284.173
Base-Backbone interact. energy: 0.230
local terms energy: -297.205892
where:
bonds (distance) C4'-P energy: -60.953
bonds (distance) P-C4' energy: -58.145
flat angles C4'-P-C4' energy: -66.963
flat angles P-C4'-P energy: -36.523
tors. eta vs tors. theta energy: -74.622
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: 6
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -924.127710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.127710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.073794 (E_RNA)
where:
Base-Base interactions energy: -684.852
where: short stacking energy: -272.303
Base-Backbone interact. energy: -1.027
local terms energy: -242.194383
where:
bonds (distance) C4'-P energy: -39.512
bonds (distance) P-C4' energy: -49.909
flat angles C4'-P-C4' energy: -48.221
flat angles P-C4'-P energy: -37.406
tors. eta vs tors. theta energy: -67.147
Dist. restrs. and SS energy: 3.946 (S_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: 1.350000
Total energy: -806.913777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.913777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.495675 (E_RNA)
where:
Base-Base interactions energy: -577.320
where: short stacking energy: -228.174
Base-Backbone interact. energy: 0.285
local terms energy: -238.460717
where:
bonds (distance) C4'-P energy: -52.633
bonds (distance) P-C4' energy: -40.759
flat angles C4'-P-C4' energy: -52.481
flat angles P-C4'-P energy: -24.487
tors. eta vs tors. theta energy: -68.101
Dist. restrs. and SS energy: 8.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -1248.374829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.374829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.711953 (E_RNA)
where:
Base-Base interactions energy: -895.063
where: short stacking energy: -369.985
Base-Backbone interact. energy: -0.300
local terms energy: -355.348416
where:
bonds (distance) C4'-P energy: -57.848
bonds (distance) P-C4' energy: -72.320
flat angles C4'-P-C4' energy: -69.716
flat angles P-C4'-P energy: -50.873
tors. eta vs tors. theta energy: -104.591
Dist. restrs. and SS energy: 2.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -1221.540848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.540848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.978380 (E_RNA)
where:
Base-Base interactions energy: -851.453
where: short stacking energy: -351.205
Base-Backbone interact. energy: -0.017
local terms energy: -370.508933
where:
bonds (distance) C4'-P energy: -59.589
bonds (distance) P-C4' energy: -71.578
flat angles C4'-P-C4' energy: -78.314
flat angles P-C4'-P energy: -55.875
tors. eta vs tors. theta energy: -105.153
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: 3, replica: 7
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -1168.131826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.131826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.996645 (E_RNA)
where:
Base-Base interactions energy: -827.631
where: short stacking energy: -312.411
Base-Backbone interact. energy: -1.089
local terms energy: -340.277103
where:
bonds (distance) C4'-P energy: -59.851
bonds (distance) P-C4' energy: -71.568
flat angles C4'-P-C4' energy: -64.003
flat angles P-C4'-P energy: -54.835
tors. eta vs tors. theta energy: -90.021
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -1099.626812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.626812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.124796 (E_RNA)
where:
Base-Base interactions energy: -780.681
where: short stacking energy: -321.317
Base-Backbone interact. energy: 1.261
local terms energy: -320.705622
where:
bonds (distance) C4'-P energy: -68.630
bonds (distance) P-C4' energy: -56.621
flat angles C4'-P-C4' energy: -68.155
flat angles P-C4'-P energy: -41.412
tors. eta vs tors. theta energy: -85.888
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: 5, replica: 5
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -1051.973470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.973470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.438504 (E_RNA)
where:
Base-Base interactions energy: -754.680
where: short stacking energy: -309.382
Base-Backbone interact. energy: -0.457
local terms energy: -297.302096
where:
bonds (distance) C4'-P energy: -52.937
bonds (distance) P-C4' energy: -53.667
flat angles C4'-P-C4' energy: -62.231
flat angles P-C4'-P energy: -42.628
tors. eta vs tors. theta energy: -85.838
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: 6, replica: 3
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -1033.938504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.938504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.586690 (E_RNA)
where:
Base-Base interactions energy: -727.362
where: short stacking energy: -289.542
Base-Backbone interact. energy: -0.339
local terms energy: -306.886203
where:
bonds (distance) C4'-P energy: -58.791
bonds (distance) P-C4' energy: -64.069
flat angles C4'-P-C4' energy: -64.601
flat angles P-C4'-P energy: -35.276
tors. eta vs tors. theta energy: -84.149
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: 6
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -952.201829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.201829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.619192 (E_RNA)
where:
Base-Base interactions energy: -664.020
where: short stacking energy: -264.665
Base-Backbone interact. energy: -1.957
local terms energy: -290.642119
where:
bonds (distance) C4'-P energy: -43.612
bonds (distance) P-C4' energy: -62.741
flat angles C4'-P-C4' energy: -57.553
flat angles P-C4'-P energy: -50.877
tors. eta vs tors. theta energy: -75.860
Dist. restrs. and SS energy: 4.417 (S_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: 257
Temperature: 1.350000
Total energy: -815.637328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.637328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.221454 (E_RNA)
where:
Base-Base interactions energy: -577.568
where: short stacking energy: -235.172
Base-Backbone interact. energy: -1.363
local terms energy: -251.290203
where:
bonds (distance) C4'-P energy: -48.681
bonds (distance) P-C4' energy: -51.604
flat angles C4'-P-C4' energy: -65.163
flat angles P-C4'-P energy: -29.985
tors. eta vs tors. theta energy: -55.857
Dist. restrs. and SS energy: 14.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1264.816481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.816481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.553193 (E_RNA)
where:
Base-Base interactions energy: -901.430
where: short stacking energy: -362.625
Base-Backbone interact. energy: -0.696
local terms energy: -364.427165
where:
bonds (distance) C4'-P energy: -71.474
bonds (distance) P-C4' energy: -71.328
flat angles C4'-P-C4' energy: -64.852
flat angles P-C4'-P energy: -51.290
tors. eta vs tors. theta energy: -105.482
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: 2, replica: 1
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -1230.865968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.865968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.459710 (E_RNA)
where:
Base-Base interactions energy: -870.166
where: short stacking energy: -365.664
Base-Backbone interact. energy: -0.435
local terms energy: -361.601896
where:
bonds (distance) C4'-P energy: -65.972
bonds (distance) P-C4' energy: -67.101
flat angles C4'-P-C4' energy: -74.503
flat angles P-C4'-P energy: -48.854
tors. eta vs tors. theta energy: -105.172
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -1189.065554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.065554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.843847 (E_RNA)
where:
Base-Base interactions energy: -855.121
where: short stacking energy: -328.889
Base-Backbone interact. energy: -1.010
local terms energy: -333.712976
where:
bonds (distance) C4'-P energy: -69.298
bonds (distance) P-C4' energy: -61.283
flat angles C4'-P-C4' energy: -67.541
flat angles P-C4'-P energy: -42.306
tors. eta vs tors. theta energy: -93.285
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: 4, replica: 4
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -1134.440033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.440033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.289928 (E_RNA)
where:
Base-Base interactions energy: -795.068
where: short stacking energy: -322.136
Base-Backbone interact. energy: 4.751
local terms energy: -344.973205
where:
bonds (distance) C4'-P energy: -60.526
bonds (distance) P-C4' energy: -66.316
flat angles C4'-P-C4' energy: -70.914
flat angles P-C4'-P energy: -52.982
tors. eta vs tors. theta energy: -94.235
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -1055.281752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.281752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.224225 (E_RNA)
where:
Base-Base interactions energy: -745.785
where: short stacking energy: -294.276
Base-Backbone interact. energy: -1.813
local terms energy: -308.626347
where:
bonds (distance) C4'-P energy: -49.164
bonds (distance) P-C4' energy: -70.766
flat angles C4'-P-C4' energy: -69.511
flat angles P-C4'-P energy: -42.433
tors. eta vs tors. theta energy: -76.752
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: 6, replica: 3
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -1050.340506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.340506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.049029 (E_RNA)
where:
Base-Base interactions energy: -744.240
where: short stacking energy: -303.313
Base-Backbone interact. energy: -0.929
local terms energy: -306.880280
where:
bonds (distance) C4'-P energy: -47.312
bonds (distance) P-C4' energy: -62.625
flat angles C4'-P-C4' energy: -67.172
flat angles P-C4'-P energy: -44.215
tors. eta vs tors. theta energy: -85.556
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -981.514270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.514270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.756722 (E_RNA)
where:
Base-Base interactions energy: -690.249
where: short stacking energy: -275.736
Base-Backbone interact. energy: 0.045
local terms energy: -296.552581
where:
bonds (distance) C4'-P energy: -56.304
bonds (distance) P-C4' energy: -52.541
flat angles C4'-P-C4' energy: -68.612
flat angles P-C4'-P energy: -46.832
tors. eta vs tors. theta energy: -72.264
Dist. restrs. and SS energy: 5.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -796.864554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.864554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.836061 (E_RNA)
where:
Base-Base interactions energy: -569.752
where: short stacking energy: -222.073
Base-Backbone interact. energy: 2.792
local terms energy: -236.875687
where:
bonds (distance) C4'-P energy: -55.035
bonds (distance) P-C4' energy: -53.128
flat angles C4'-P-C4' energy: -45.619
flat angles P-C4'-P energy: -32.543
tors. eta vs tors. theta energy: -50.550
Dist. restrs. and SS energy: 6.972 (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: 8
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1257.015209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.015209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.602217 (E_RNA)
where:
Base-Base interactions energy: -895.445
where: short stacking energy: -365.168
Base-Backbone interact. energy: -0.462
local terms energy: -362.695875
where:
bonds (distance) C4'-P energy: -62.664
bonds (distance) P-C4' energy: -70.993
flat angles C4'-P-C4' energy: -70.151
flat angles P-C4'-P energy: -53.128
tors. eta vs tors. theta energy: -105.760
Dist. restrs. and SS energy: 1.587 (S_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: 259
Temperature: 0.964286
Total energy: -1218.597104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.597104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.876256 (E_RNA)
where:
Base-Base interactions energy: -867.447
where: short stacking energy: -354.733
Base-Backbone interact. energy: -0.654
local terms energy: -350.774801
where:
bonds (distance) C4'-P energy: -62.286
bonds (distance) P-C4' energy: -57.457
flat angles C4'-P-C4' energy: -75.342
flat angles P-C4'-P energy: -50.764
tors. eta vs tors. theta energy: -104.926
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: 3, replica: 7
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -1195.245935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.245935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.827053 (E_RNA)
where:
Base-Base interactions energy: -843.125
where: short stacking energy: -338.424
Base-Backbone interact. energy: -0.872
local terms energy: -352.830219
where:
bonds (distance) C4'-P energy: -57.114
bonds (distance) P-C4' energy: -68.700
flat angles C4'-P-C4' energy: -74.062
flat angles P-C4'-P energy: -57.773
tors. eta vs tors. theta energy: -95.181
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -1152.319187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.319187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.027074 (E_RNA)
where:
Base-Base interactions energy: -822.262
where: short stacking energy: -328.053
Base-Backbone interact. energy: -0.915
local terms energy: -329.849835
where:
bonds (distance) C4'-P energy: -57.316
bonds (distance) P-C4' energy: -62.119
flat angles C4'-P-C4' energy: -77.415
flat angles P-C4'-P energy: -43.627
tors. eta vs tors. theta energy: -89.372
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: 5, replica: 5
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -1063.823499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.823499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.103386 (E_RNA)
where:
Base-Base interactions energy: -738.235
where: short stacking energy: -310.913
Base-Backbone interact. energy: 0.766
local terms energy: -327.634371
where:
bonds (distance) C4'-P energy: -63.361
bonds (distance) P-C4' energy: -62.516
flat angles C4'-P-C4' energy: -65.174
flat angles P-C4'-P energy: -42.813
tors. eta vs tors. theta energy: -93.771
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -1060.307166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.307166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.098552 (E_RNA)
where:
Base-Base interactions energy: -751.022
where: short stacking energy: -296.039
Base-Backbone interact. energy: 0.934
local terms energy: -312.010629
where:
bonds (distance) C4'-P energy: -50.571
bonds (distance) P-C4' energy: -58.539
flat angles C4'-P-C4' energy: -71.944
flat angles P-C4'-P energy: -42.854
tors. eta vs tors. theta energy: -88.102
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: 7, replica: 6
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -974.233576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.233576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.101363 (E_RNA)
where:
Base-Base interactions energy: -716.774
where: short stacking energy: -271.754
Base-Backbone interact. energy: -1.074
local terms energy: -258.253187
where:
bonds (distance) C4'-P energy: -47.342
bonds (distance) P-C4' energy: -36.869
flat angles C4'-P-C4' energy: -59.698
flat angles P-C4'-P energy: -48.523
tors. eta vs tors. theta energy: -65.820
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: 8, replica: 2
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -807.352647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.352647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.549793 (E_RNA)
where:
Base-Base interactions energy: -576.688
where: short stacking energy: -237.631
Base-Backbone interact. energy: 3.910
local terms energy: -246.771652
where:
bonds (distance) C4'-P energy: -51.753
bonds (distance) P-C4' energy: -38.338
flat angles C4'-P-C4' energy: -69.213
flat angles P-C4'-P energy: -31.286
tors. eta vs tors. theta energy: -56.183
Dist. restrs. and SS energy: 12.197 (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: 260
Temperature: 0.900000
Total energy: -1268.020233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.020233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.000515 (E_RNA)
where:
Base-Base interactions energy: -917.226
where: short stacking energy: -362.768
Base-Backbone interact. energy: -0.094
local terms energy: -352.680573
where:
bonds (distance) C4'-P energy: -64.770
bonds (distance) P-C4' energy: -58.612
flat angles C4'-P-C4' energy: -72.532
flat angles P-C4'-P energy: -56.613
tors. eta vs tors. theta energy: -100.154
Dist. restrs. and SS energy: 1.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -1225.401813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.401813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.663731 (E_RNA)
where:
Base-Base interactions energy: -869.382
where: short stacking energy: -361.902
Base-Backbone interact. energy: -0.445
local terms energy: -355.836398
where:
bonds (distance) C4'-P energy: -57.526
bonds (distance) P-C4' energy: -65.518
flat angles C4'-P-C4' energy: -75.464
flat angles P-C4'-P energy: -54.549
tors. eta vs tors. theta energy: -102.780
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: 7
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -1171.107037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.107037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.812200 (E_RNA)
where:
Base-Base interactions energy: -833.861
where: short stacking energy: -318.786
Base-Backbone interact. energy: -1.030
local terms energy: -336.920315
where:
bonds (distance) C4'-P energy: -57.932
bonds (distance) P-C4' energy: -64.720
flat angles C4'-P-C4' energy: -79.241
flat angles P-C4'-P energy: -42.756
tors. eta vs tors. theta energy: -92.271
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: 4, replica: 4
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -1133.394408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.394408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.813898 (E_RNA)
where:
Base-Base interactions energy: -817.978
where: short stacking energy: -335.321
Base-Backbone interact. energy: 1.092
local terms energy: -317.926915
where:
bonds (distance) C4'-P energy: -53.987
bonds (distance) P-C4' energy: -54.030
flat angles C4'-P-C4' energy: -67.318
flat angles P-C4'-P energy: -51.207
tors. eta vs tors. theta energy: -91.385
Dist. restrs. and SS energy: 1.419 (S_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: 1.157143
Total energy: -1069.782532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.782532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.297570 (E_RNA)
where:
Base-Base interactions energy: -758.227
where: short stacking energy: -306.405
Base-Backbone interact. energy: -0.318
local terms energy: -311.752716
where:
bonds (distance) C4'-P energy: -52.583
bonds (distance) P-C4' energy: -55.724
flat angles C4'-P-C4' energy: -68.786
flat angles P-C4'-P energy: -46.629
tors. eta vs tors. theta energy: -88.031
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: 6, replica: 3
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -1047.740307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.740307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.691344 (E_RNA)
where:
Base-Base interactions energy: -724.637
where: short stacking energy: -295.057
Base-Backbone interact. energy: -0.241
local terms energy: -323.813170
where:
bonds (distance) C4'-P energy: -58.265
bonds (distance) P-C4' energy: -54.525
flat angles C4'-P-C4' energy: -63.364
flat angles P-C4'-P energy: -59.410
tors. eta vs tors. theta energy: -88.249
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: 7, replica: 6
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -964.400520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.400520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.776559 (E_RNA)
where:
Base-Base interactions energy: -691.098
where: short stacking energy: -287.456
Base-Backbone interact. energy: 3.237
local terms energy: -279.915452
where:
bonds (distance) C4'-P energy: -42.542
bonds (distance) P-C4' energy: -64.861
flat angles C4'-P-C4' energy: -64.564
flat angles P-C4'-P energy: -41.074
tors. eta vs tors. theta energy: -66.875
Dist. restrs. and SS energy: 3.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -802.794125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.794125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.332624 (E_RNA)
where:
Base-Base interactions energy: -568.370
where: short stacking energy: -227.404
Base-Backbone interact. energy: 4.366
local terms energy: -250.328758
where:
bonds (distance) C4'-P energy: -55.409
bonds (distance) P-C4' energy: -55.687
flat angles C4'-P-C4' energy: -55.137
flat angles P-C4'-P energy: -39.120
tors. eta vs tors. theta energy: -44.976
Dist. restrs. and SS energy: 11.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1265.772181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.772181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.339728 (E_RNA)
where:
Base-Base interactions energy: -904.449
where: short stacking energy: -358.221
Base-Backbone interact. energy: -1.570
local terms energy: -361.320831
where:
bonds (distance) C4'-P energy: -67.628
bonds (distance) P-C4' energy: -69.463
flat angles C4'-P-C4' energy: -76.875
flat angles P-C4'-P energy: -42.726
tors. eta vs tors. theta energy: -104.629
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -1222.005500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.005500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.783812 (E_RNA)
where:
Base-Base interactions energy: -862.332
where: short stacking energy: -355.436
Base-Backbone interact. energy: -1.060
local terms energy: -359.392147
where:
bonds (distance) C4'-P energy: -62.003
bonds (distance) P-C4' energy: -59.218
flat angles C4'-P-C4' energy: -80.351
flat angles P-C4'-P energy: -53.961
tors. eta vs tors. theta energy: -103.860
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: 261
Temperature: 1.028571
Total energy: -1174.915966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.915966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.183363 (E_RNA)
where:
Base-Base interactions energy: -833.118
where: short stacking energy: -321.202
Base-Backbone interact. energy: -1.673
local terms energy: -341.391682
where:
bonds (distance) C4'-P energy: -63.329
bonds (distance) P-C4' energy: -62.590
flat angles C4'-P-C4' energy: -74.792
flat angles P-C4'-P energy: -45.340
tors. eta vs tors. theta energy: -95.340
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -1158.628230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.628230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.308776 (E_RNA)
where:
Base-Base interactions energy: -821.744
where: short stacking energy: -352.591
Base-Backbone interact. energy: -0.201
local terms energy: -337.363867
where:
bonds (distance) C4'-P energy: -52.623
bonds (distance) P-C4' energy: -62.218
flat angles C4'-P-C4' energy: -79.579
flat angles P-C4'-P energy: -40.965
tors. eta vs tors. theta energy: -101.979
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: 5, replica: 5
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -1091.077305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.077305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.791642 (E_RNA)
where:
Base-Base interactions energy: -773.293
where: short stacking energy: -313.906
Base-Backbone interact. energy: 2.948
local terms energy: -321.446677
where:
bonds (distance) C4'-P energy: -52.845
bonds (distance) P-C4' energy: -59.706
flat angles C4'-P-C4' energy: -68.992
flat angles P-C4'-P energy: -48.013
tors. eta vs tors. theta energy: -91.891
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: 6, replica: 3
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -1067.540105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.540105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.908348 (E_RNA)
where:
Base-Base interactions energy: -758.236
where: short stacking energy: -317.534
Base-Backbone interact. energy: 0.139
local terms energy: -310.811231
where:
bonds (distance) C4'-P energy: -55.914
bonds (distance) P-C4' energy: -49.203
flat angles C4'-P-C4' energy: -66.249
flat angles P-C4'-P energy: -42.376
tors. eta vs tors. theta energy: -97.068
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -951.693456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.693456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.919919 (E_RNA)
where:
Base-Base interactions energy: -703.679
where: short stacking energy: -289.156
Base-Backbone interact. energy: 5.163
local terms energy: -255.806165
where:
bonds (distance) C4'-P energy: -54.564
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -65.854
flat angles P-C4'-P energy: -40.140
tors. eta vs tors. theta energy: -66.998
Dist. restrs. and SS energy: 2.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -799.090015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.090015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.224732 (E_RNA)
where:
Base-Base interactions energy: -576.826
where: short stacking energy: -236.926
Base-Backbone interact. energy: 2.238
local terms energy: -249.637058
where:
bonds (distance) C4'-P energy: -52.353
bonds (distance) P-C4' energy: -53.644
flat angles C4'-P-C4' energy: -58.123
flat angles P-C4'-P energy: -31.899
tors. eta vs tors. theta energy: -53.617
Dist. restrs. and SS energy: 25.135 (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: 8
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1237.664712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.664712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.729601 (E_RNA)
where:
Base-Base interactions energy: -872.949
where: short stacking energy: -356.136
Base-Backbone interact. energy: -0.584
local terms energy: -366.196415
where:
bonds (distance) C4'-P energy: -63.984
bonds (distance) P-C4' energy: -75.238
flat angles C4'-P-C4' energy: -74.569
flat angles P-C4'-P energy: -55.602
tors. eta vs tors. theta energy: -96.803
Dist. restrs. and SS energy: 2.065 (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: 1
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -1230.182666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.182666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.684985 (E_RNA)
where:
Base-Base interactions energy: -880.556
where: short stacking energy: -367.241
Base-Backbone interact. energy: -1.172
local terms energy: -348.957697
where:
bonds (distance) C4'-P energy: -56.062
bonds (distance) P-C4' energy: -64.156
flat angles C4'-P-C4' energy: -70.794
flat angles P-C4'-P energy: -54.953
tors. eta vs tors. theta energy: -102.993
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: 3, replica: 7
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -1184.519602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.519602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.113056 (E_RNA)
where:
Base-Base interactions energy: -844.325
where: short stacking energy: -330.340
Base-Backbone interact. energy: -0.893
local terms energy: -339.895038
where:
bonds (distance) C4'-P energy: -54.495
bonds (distance) P-C4' energy: -71.120
flat angles C4'-P-C4' energy: -69.866
flat angles P-C4'-P energy: -49.308
tors. eta vs tors. theta energy: -95.106
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: 4, replica: 4
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -1132.344230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.344230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.018944 (E_RNA)
where:
Base-Base interactions energy: -789.762
where: short stacking energy: -333.125
Base-Backbone interact. energy: -0.266
local terms energy: -342.990211
where:
bonds (distance) C4'-P energy: -63.548
bonds (distance) P-C4' energy: -72.313
flat angles C4'-P-C4' energy: -68.893
flat angles P-C4'-P energy: -44.926
tors. eta vs tors. theta energy: -93.311
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: 3
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -1088.698051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.698051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.074311 (E_RNA)
where:
Base-Base interactions energy: -770.151
where: short stacking energy: -323.044
Base-Backbone interact. energy: -1.622
local terms energy: -317.301669
where:
bonds (distance) C4'-P energy: -61.660
bonds (distance) P-C4' energy: -59.574
flat angles C4'-P-C4' energy: -60.960
flat angles P-C4'-P energy: -44.737
tors. eta vs tors. theta energy: -90.371
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: 6, replica: 5
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -1026.117268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.117268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.416036 (E_RNA)
where:
Base-Base interactions energy: -749.248
where: short stacking energy: -298.476
Base-Backbone interact. energy: -0.860
local terms energy: -277.308575
where:
bonds (distance) C4'-P energy: -48.151
bonds (distance) P-C4' energy: -37.478
flat angles C4'-P-C4' energy: -59.111
flat angles P-C4'-P energy: -50.015
tors. eta vs tors. theta energy: -82.554
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -982.296821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.296821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.887840 (E_RNA)
where:
Base-Base interactions energy: -698.987
where: short stacking energy: -279.403
Base-Backbone interact. energy: 1.202
local terms energy: -288.102891
where:
bonds (distance) C4'-P energy: -40.902
bonds (distance) P-C4' energy: -64.380
flat angles C4'-P-C4' energy: -67.466
flat angles P-C4'-P energy: -44.522
tors. eta vs tors. theta energy: -70.832
Dist. restrs. and SS energy: 3.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -820.989105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.989105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.166298 (E_RNA)
where:
Base-Base interactions energy: -571.410
where: short stacking energy: -235.709
Base-Backbone interact. energy: 0.223
local terms energy: -262.979904
where:
bonds (distance) C4'-P energy: -52.737
bonds (distance) P-C4' energy: -53.798
flat angles C4'-P-C4' energy: -67.677
flat angles P-C4'-P energy: -33.987
tors. eta vs tors. theta energy: -54.781
Dist. restrs. and SS energy: 13.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1236.327853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.327853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.616080 (E_RNA)
where:
Base-Base interactions energy: -881.228
where: short stacking energy: -356.867
Base-Backbone interact. energy: -0.317
local terms energy: -357.070779
where:
bonds (distance) C4'-P energy: -68.593
bonds (distance) P-C4' energy: -62.494
flat angles C4'-P-C4' energy: -76.200
flat angles P-C4'-P energy: -53.053
tors. eta vs tors. theta energy: -96.730
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -1192.980190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.980190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.162701 (E_RNA)
where:
Base-Base interactions energy: -848.391
where: short stacking energy: -332.960
Base-Backbone interact. energy: -2.310
local terms energy: -343.462084
where:
bonds (distance) C4'-P energy: -59.241
bonds (distance) P-C4' energy: -72.931
flat angles C4'-P-C4' energy: -72.637
flat angles P-C4'-P energy: -47.943
tors. eta vs tors. theta energy: -90.710
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -1183.503048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.503048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.365899 (E_RNA)
where:
Base-Base interactions energy: -848.322
where: short stacking energy: -354.665
Base-Backbone interact. energy: 0.664
local terms energy: -336.707949
where:
bonds (distance) C4'-P energy: -38.339
bonds (distance) P-C4' energy: -63.195
flat angles C4'-P-C4' energy: -75.791
flat angles P-C4'-P energy: -59.373
tors. eta vs tors. theta energy: -100.010
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: 4, replica: 4
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -1112.490264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.490264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.581333 (E_RNA)
where:
Base-Base interactions energy: -817.080
where: short stacking energy: -326.098
Base-Backbone interact. energy: 0.220
local terms energy: -296.720893
where:
bonds (distance) C4'-P energy: -53.545
bonds (distance) P-C4' energy: -42.379
flat angles C4'-P-C4' energy: -63.913
flat angles P-C4'-P energy: -45.634
tors. eta vs tors. theta energy: -91.250
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -1110.389763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.389763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.284614 (E_RNA)
where:
Base-Base interactions energy: -766.274
where: short stacking energy: -309.386
Base-Backbone interact. energy: -0.927
local terms energy: -344.083088
where:
bonds (distance) C4'-P energy: -69.051
bonds (distance) P-C4' energy: -64.246
flat angles C4'-P-C4' energy: -71.383
flat angles P-C4'-P energy: -51.236
tors. eta vs tors. theta energy: -88.167
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: 6, replica: 5
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -1029.058136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.058136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.051415 (E_RNA)
where:
Base-Base interactions energy: -734.663
where: short stacking energy: -292.618
Base-Backbone interact. energy: 4.505
local terms energy: -299.893229
where:
bonds (distance) C4'-P energy: -45.769
bonds (distance) P-C4' energy: -59.278
flat angles C4'-P-C4' energy: -67.263
flat angles P-C4'-P energy: -46.264
tors. eta vs tors. theta energy: -81.318
Dist. restrs. and SS energy: 0.993 (S_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: 263
Temperature: 1.285714
Total energy: -944.286405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.286405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.502556 (E_RNA)
where:
Base-Base interactions energy: -666.249
where: short stacking energy: -259.661
Base-Backbone interact. energy: -0.714
local terms energy: -278.539446
where:
bonds (distance) C4'-P energy: -57.590
bonds (distance) P-C4' energy: -57.154
flat angles C4'-P-C4' energy: -61.051
flat angles P-C4'-P energy: -42.975
tors. eta vs tors. theta energy: -59.770
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -839.220105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.220105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.584131 (E_RNA)
where:
Base-Base interactions energy: -605.386
where: short stacking energy: -232.739
Base-Backbone interact. energy: 0.473
local terms energy: -248.671126
where:
bonds (distance) C4'-P energy: -44.037
bonds (distance) P-C4' energy: -51.665
flat angles C4'-P-C4' energy: -54.780
flat angles P-C4'-P energy: -37.513
tors. eta vs tors. theta energy: -60.677
Dist. restrs. and SS energy: 14.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1237.918166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.918166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.832625 (E_RNA)
where:
Base-Base interactions energy: -878.042
where: short stacking energy: -352.555
Base-Backbone interact. energy: 0.618
local terms energy: -362.408159
where:
bonds (distance) C4'-P energy: -65.138
bonds (distance) P-C4' energy: -65.266
flat angles C4'-P-C4' energy: -80.443
flat angles P-C4'-P energy: -49.747
tors. eta vs tors. theta energy: -101.815
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -1210.742939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.742939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.780068 (E_RNA)
where:
Base-Base interactions energy: -862.154
where: short stacking energy: -339.569
Base-Backbone interact. energy: 0.437
local terms energy: -350.063555
where:
bonds (distance) C4'-P energy: -67.027
bonds (distance) P-C4' energy: -60.688
flat angles C4'-P-C4' energy: -76.689
flat angles P-C4'-P energy: -49.074
tors. eta vs tors. theta energy: -96.586
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: 3, replica: 1
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -1176.912885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.912885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.078816 (E_RNA)
where:
Base-Base interactions energy: -838.738
where: short stacking energy: -340.190
Base-Backbone interact. energy: -0.435
local terms energy: -337.906591
where:
bonds (distance) C4'-P energy: -56.574
bonds (distance) P-C4' energy: -60.635
flat angles C4'-P-C4' energy: -73.739
flat angles P-C4'-P energy: -49.857
tors. eta vs tors. theta energy: -97.102
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: 4, replica: 4
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -1148.028651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.028651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.877202 (E_RNA)
where:
Base-Base interactions energy: -811.124
where: short stacking energy: -333.366
Base-Backbone interact. energy: -0.545
local terms energy: -337.207739
where:
bonds (distance) C4'-P energy: -64.790
bonds (distance) P-C4' energy: -60.387
flat angles C4'-P-C4' energy: -76.527
flat angles P-C4'-P energy: -39.242
tors. eta vs tors. theta energy: -96.262
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: 5, replica: 3
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -1101.073002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.073002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.886109 (E_RNA)
where:
Base-Base interactions energy: -779.172
where: short stacking energy: -325.985
Base-Backbone interact. energy: 0.938
local terms energy: -323.652060
where:
bonds (distance) C4'-P energy: -53.057
bonds (distance) P-C4' energy: -64.592
flat angles C4'-P-C4' energy: -71.725
flat angles P-C4'-P energy: -47.280
tors. eta vs tors. theta energy: -86.999
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: 6, replica: 5
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -1033.687429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.687429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.429358 (E_RNA)
where:
Base-Base interactions energy: -739.779
where: short stacking energy: -298.851
Base-Backbone interact. energy: -0.899
local terms energy: -294.751269
where:
bonds (distance) C4'-P energy: -64.724
bonds (distance) P-C4' energy: -57.895
flat angles C4'-P-C4' energy: -54.923
flat angles P-C4'-P energy: -32.762
tors. eta vs tors. theta energy: -84.446
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: 7, replica: 6
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -943.372577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.372577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.998415 (E_RNA)
where:
Base-Base interactions energy: -669.715
where: short stacking energy: -274.654
Base-Backbone interact. energy: -0.860
local terms energy: -275.423093
where:
bonds (distance) C4'-P energy: -55.157
bonds (distance) P-C4' energy: -40.466
flat angles C4'-P-C4' energy: -67.482
flat angles P-C4'-P energy: -44.932
tors. eta vs tors. theta energy: -67.385
Dist. restrs. and SS energy: 2.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -881.956237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.956237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.844996 (E_RNA)
where:
Base-Base interactions energy: -631.373
where: short stacking energy: -256.336
Base-Backbone interact. energy: -1.016
local terms energy: -266.455958
where:
bonds (distance) C4'-P energy: -57.187
bonds (distance) P-C4' energy: -54.681
flat angles C4'-P-C4' energy: -57.653
flat angles P-C4'-P energy: -42.979
tors. eta vs tors. theta energy: -53.956
Dist. restrs. and SS energy: 16.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1261.387688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.387688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.142763 (E_RNA)
where:
Base-Base interactions energy: -902.193
where: short stacking energy: -357.518
Base-Backbone interact. energy: 1.352
local terms energy: -362.300879
where:
bonds (distance) C4'-P energy: -67.229
bonds (distance) P-C4' energy: -70.104
flat angles C4'-P-C4' energy: -71.859
flat angles P-C4'-P energy: -52.986
tors. eta vs tors. theta energy: -100.122
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -1204.632611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.632611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.519660 (E_RNA)
where:
Base-Base interactions energy: -856.930
where: short stacking energy: -323.920
Base-Backbone interact. energy: -1.992
local terms energy: -346.598217
where:
bonds (distance) C4'-P energy: -54.944
bonds (distance) P-C4' energy: -74.892
flat angles C4'-P-C4' energy: -76.798
flat angles P-C4'-P energy: -45.231
tors. eta vs tors. theta energy: -94.733
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: 3, replica: 1
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -1176.226707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.226707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.666327 (E_RNA)
where:
Base-Base interactions energy: -833.713
where: short stacking energy: -340.853
Base-Backbone interact. energy: -1.175
local terms energy: -342.028844
where:
bonds (distance) C4'-P energy: -58.073
bonds (distance) P-C4' energy: -69.321
flat angles C4'-P-C4' energy: -65.178
flat angles P-C4'-P energy: -51.351
tors. eta vs tors. theta energy: -98.106
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -1182.278558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.278558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.024777 (E_RNA)
where:
Base-Base interactions energy: -858.743
where: short stacking energy: -353.512
Base-Backbone interact. energy: 0.261
local terms energy: -324.543064
where:
bonds (distance) C4'-P energy: -52.356
bonds (distance) P-C4' energy: -49.549
flat angles C4'-P-C4' energy: -70.254
flat angles P-C4'-P energy: -51.978
tors. eta vs tors. theta energy: -100.406
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: 5, replica: 3
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -1096.632374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.632374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.050912 (E_RNA)
where:
Base-Base interactions energy: -788.196
where: short stacking energy: -326.958
Base-Backbone interact. energy: -1.150
local terms energy: -307.704933
where:
bonds (distance) C4'-P energy: -48.583
bonds (distance) P-C4' energy: -61.295
flat angles C4'-P-C4' energy: -62.908
flat angles P-C4'-P energy: -43.758
tors. eta vs tors. theta energy: -91.161
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: 5
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -1048.856296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.856296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.666825 (E_RNA)
where:
Base-Base interactions energy: -736.659
where: short stacking energy: -301.729
Base-Backbone interact. energy: 0.552
local terms energy: -314.560193
where:
bonds (distance) C4'-P energy: -53.087
bonds (distance) P-C4' energy: -53.069
flat angles C4'-P-C4' energy: -77.333
flat angles P-C4'-P energy: -41.173
tors. eta vs tors. theta energy: -89.898
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -957.563660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.563660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.283864 (E_RNA)
where:
Base-Base interactions energy: -677.325
where: short stacking energy: -261.317
Base-Backbone interact. energy: 2.458
local terms energy: -286.416238
where:
bonds (distance) C4'-P energy: -52.002
bonds (distance) P-C4' energy: -52.917
flat angles C4'-P-C4' energy: -67.974
flat angles P-C4'-P energy: -42.598
tors. eta vs tors. theta energy: -70.925
Dist. restrs. and SS energy: 3.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -827.502503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.502503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.366434 (E_RNA)
where:
Base-Base interactions energy: -598.510
where: short stacking energy: -229.502
Base-Backbone interact. energy: -0.915
local terms energy: -243.942033
where:
bonds (distance) C4'-P energy: -52.787
bonds (distance) P-C4' energy: -34.534
flat angles C4'-P-C4' energy: -57.424
flat angles P-C4'-P energy: -28.764
tors. eta vs tors. theta energy: -70.433
Dist. restrs. and SS energy: 15.864 (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: 266
Temperature: 0.900000
Total energy: -1247.233438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.233438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.704306 (E_RNA)
where:
Base-Base interactions energy: -893.629
where: short stacking energy: -373.465
Base-Backbone interact. energy: -2.669
local terms energy: -353.405713
where:
bonds (distance) C4'-P energy: -64.916
bonds (distance) P-C4' energy: -57.545
flat angles C4'-P-C4' energy: -79.426
flat angles P-C4'-P energy: -47.176
tors. eta vs tors. theta energy: -104.344
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -1210.515171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.515171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.729702 (E_RNA)
where:
Base-Base interactions energy: -862.684
where: short stacking energy: -341.134
Base-Backbone interact. energy: -0.714
local terms energy: -348.331514
where:
bonds (distance) C4'-P energy: -65.354
bonds (distance) P-C4' energy: -70.196
flat angles C4'-P-C4' energy: -70.977
flat angles P-C4'-P energy: -49.365
tors. eta vs tors. theta energy: -92.439
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -1165.429906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.429906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.074590 (E_RNA)
where:
Base-Base interactions energy: -833.561
where: short stacking energy: -353.371
Base-Backbone interact. energy: -0.900
local terms energy: -331.613084
where:
bonds (distance) C4'-P energy: -46.949
bonds (distance) P-C4' energy: -69.282
flat angles C4'-P-C4' energy: -62.592
flat angles P-C4'-P energy: -54.089
tors. eta vs tors. theta energy: -98.702
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: 1
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -1200.026384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.026384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.599830 (E_RNA)
where:
Base-Base interactions energy: -848.723
where: short stacking energy: -343.826
Base-Backbone interact. energy: 0.297
local terms energy: -353.173924
where:
bonds (distance) C4'-P energy: -67.825
bonds (distance) P-C4' energy: -64.164
flat angles C4'-P-C4' energy: -65.340
flat angles P-C4'-P energy: -56.839
tors. eta vs tors. theta energy: -99.007
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -1077.027188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.027188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.451074 (E_RNA)
where:
Base-Base interactions energy: -760.452
where: short stacking energy: -316.388
Base-Backbone interact. energy: -0.426
local terms energy: -318.572827
where:
bonds (distance) C4'-P energy: -45.084
bonds (distance) P-C4' energy: -60.747
flat angles C4'-P-C4' energy: -76.618
flat angles P-C4'-P energy: -44.318
tors. eta vs tors. theta energy: -91.806
Dist. restrs. and SS energy: 2.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -1038.759395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.759395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.600558 (E_RNA)
where:
Base-Base interactions energy: -728.663
where: short stacking energy: -308.724
Base-Backbone interact. energy: -0.646
local terms energy: -310.291652
where:
bonds (distance) C4'-P energy: -61.860
bonds (distance) P-C4' energy: -45.356
flat angles C4'-P-C4' energy: -63.116
flat angles P-C4'-P energy: -50.585
tors. eta vs tors. theta energy: -89.375
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: 7, replica: 6
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -931.161726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.161726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.515559 (E_RNA)
where:
Base-Base interactions energy: -653.953
where: short stacking energy: -246.909
Base-Backbone interact. energy: -1.196
local terms energy: -279.365999
where:
bonds (distance) C4'-P energy: -53.473
bonds (distance) P-C4' energy: -47.487
flat angles C4'-P-C4' energy: -65.506
flat angles P-C4'-P energy: -46.899
tors. eta vs tors. theta energy: -66.001
Dist. restrs. and SS energy: 3.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -841.200868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.200868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.122665 (E_RNA)
where:
Base-Base interactions energy: -586.240
where: short stacking energy: -226.102
Base-Backbone interact. energy: -0.416
local terms energy: -265.466837
where:
bonds (distance) C4'-P energy: -54.489
bonds (distance) P-C4' energy: -62.279
flat angles C4'-P-C4' energy: -56.930
flat angles P-C4'-P energy: -32.373
tors. eta vs tors. theta energy: -59.396
Dist. restrs. and SS energy: 10.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1254.909897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.909897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.512470 (E_RNA)
where:
Base-Base interactions energy: -896.768
where: short stacking energy: -364.023
Base-Backbone interact. energy: 0.951
local terms energy: -361.695077
where:
bonds (distance) C4'-P energy: -56.256
bonds (distance) P-C4' energy: -62.651
flat angles C4'-P-C4' energy: -83.281
flat angles P-C4'-P energy: -51.867
tors. eta vs tors. theta energy: -107.640
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -1217.287005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.287005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.024870 (E_RNA)
where:
Base-Base interactions energy: -860.034
where: short stacking energy: -335.569
Base-Backbone interact. energy: 0.406
local terms energy: -358.397112
where:
bonds (distance) C4'-P energy: -61.055
bonds (distance) P-C4' energy: -63.031
flat angles C4'-P-C4' energy: -76.870
flat angles P-C4'-P energy: -51.670
tors. eta vs tors. theta energy: -105.772
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: 3, replica: 4
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -1169.254470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.254470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.000333 (E_RNA)
where:
Base-Base interactions energy: -835.191
where: short stacking energy: -349.103
Base-Backbone interact. energy: -0.434
local terms energy: -335.375205
where:
bonds (distance) C4'-P energy: -48.860
bonds (distance) P-C4' energy: -62.528
flat angles C4'-P-C4' energy: -72.233
flat angles P-C4'-P energy: -54.441
tors. eta vs tors. theta energy: -97.314
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -1176.500521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.500521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.276098 (E_RNA)
where:
Base-Base interactions energy: -826.817
where: short stacking energy: -329.402
Base-Backbone interact. energy: -0.911
local terms energy: -349.548111
where:
bonds (distance) C4'-P energy: -69.666
bonds (distance) P-C4' energy: -67.959
flat angles C4'-P-C4' energy: -68.048
flat angles P-C4'-P energy: -47.511
tors. eta vs tors. theta energy: -96.364
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: 5, replica: 5
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -1065.665344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.665344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.924683 (E_RNA)
where:
Base-Base interactions energy: -749.600
where: short stacking energy: -310.050
Base-Backbone interact. energy: -0.880
local terms energy: -316.444013
where:
bonds (distance) C4'-P energy: -63.334
bonds (distance) P-C4' energy: -54.381
flat angles C4'-P-C4' energy: -65.891
flat angles P-C4'-P energy: -45.527
tors. eta vs tors. theta energy: -87.311
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: 6, replica: 3
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -1060.570264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.570264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.878358 (E_RNA)
where:
Base-Base interactions energy: -739.604
where: short stacking energy: -309.827
Base-Backbone interact. energy: -0.479
local terms energy: -321.796028
where:
bonds (distance) C4'-P energy: -57.194
bonds (distance) P-C4' energy: -57.956
flat angles C4'-P-C4' energy: -68.399
flat angles P-C4'-P energy: -44.254
tors. eta vs tors. theta energy: -93.993
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: 7, replica: 6
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -963.618729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.618729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.739331 (E_RNA)
where:
Base-Base interactions energy: -685.615
where: short stacking energy: -275.924
Base-Backbone interact. energy: -0.504
local terms energy: -280.619750
where:
bonds (distance) C4'-P energy: -49.732
bonds (distance) P-C4' energy: -59.073
flat angles C4'-P-C4' energy: -60.015
flat angles P-C4'-P energy: -43.987
tors. eta vs tors. theta energy: -67.812
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -860.119603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.119603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.018691 (E_RNA)
where:
Base-Base interactions energy: -623.318
where: short stacking energy: -249.419
Base-Backbone interact. energy: 2.057
local terms energy: -249.758043
where:
bonds (distance) C4'-P energy: -44.463
bonds (distance) P-C4' energy: -39.071
flat angles C4'-P-C4' energy: -62.390
flat angles P-C4'-P energy: -37.684
tors. eta vs tors. theta energy: -66.149
Dist. restrs. and SS energy: 10.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -1259.088727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.088727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.685523 (E_RNA)
where:
Base-Base interactions energy: -910.390
where: short stacking energy: -380.063
Base-Backbone interact. energy: -0.051
local terms energy: -350.244424
where:
bonds (distance) C4'-P energy: -59.171
bonds (distance) P-C4' energy: -59.213
flat angles C4'-P-C4' energy: -74.529
flat angles P-C4'-P energy: -54.589
tors. eta vs tors. theta energy: -102.743
Dist. restrs. and SS energy: 1.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -1242.310843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.310843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.547588 (E_RNA)
where:
Base-Base interactions energy: -883.081
where: short stacking energy: -356.304
Base-Backbone interact. energy: -1.020
local terms energy: -358.446588
where:
bonds (distance) C4'-P energy: -56.752
bonds (distance) P-C4' energy: -67.401
flat angles C4'-P-C4' energy: -77.432
flat angles P-C4'-P energy: -52.319
tors. eta vs tors. theta energy: -104.542
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: 4
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -1173.271836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.271836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.362634 (E_RNA)
where:
Base-Base interactions energy: -826.203
where: short stacking energy: -353.409
Base-Backbone interact. energy: -0.423
local terms energy: -348.737066
where:
bonds (distance) C4'-P energy: -57.443
bonds (distance) P-C4' energy: -67.308
flat angles C4'-P-C4' energy: -72.286
flat angles P-C4'-P energy: -52.460
tors. eta vs tors. theta energy: -99.240
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -1145.461572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.461572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.050282 (E_RNA)
where:
Base-Base interactions energy: -825.047
where: short stacking energy: -315.884
Base-Backbone interact. energy: -0.653
local terms energy: -320.349957
where:
bonds (distance) C4'-P energy: -65.118
bonds (distance) P-C4' energy: -53.981
flat angles C4'-P-C4' energy: -63.847
flat angles P-C4'-P energy: -48.943
tors. eta vs tors. theta energy: -88.460
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: 5, replica: 5
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -1089.883657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.883657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.073576 (E_RNA)
where:
Base-Base interactions energy: -769.603
where: short stacking energy: -320.624
Base-Backbone interact. energy: -1.698
local terms energy: -319.773018
where:
bonds (distance) C4'-P energy: -55.190
bonds (distance) P-C4' energy: -62.986
flat angles C4'-P-C4' energy: -68.385
flat angles P-C4'-P energy: -42.189
tors. eta vs tors. theta energy: -91.023
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -1012.860038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.860038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.863878 (E_RNA)
where:
Base-Base interactions energy: -741.289
where: short stacking energy: -308.879
Base-Backbone interact. energy: -0.765
local terms energy: -271.809632
where:
bonds (distance) C4'-P energy: -22.987
bonds (distance) P-C4' energy: -49.582
flat angles C4'-P-C4' energy: -64.765
flat angles P-C4'-P energy: -49.435
tors. eta vs tors. theta energy: -85.041
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -964.952129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.952129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.912539 (E_RNA)
where:
Base-Base interactions energy: -677.804
where: short stacking energy: -272.300
Base-Backbone interact. energy: -0.651
local terms energy: -288.457510
where:
bonds (distance) C4'-P energy: -49.466
bonds (distance) P-C4' energy: -61.886
flat angles C4'-P-C4' energy: -67.252
flat angles P-C4'-P energy: -41.813
tors. eta vs tors. theta energy: -68.042
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -811.229291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.229291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.101017 (E_RNA)
where:
Base-Base interactions energy: -583.802
where: short stacking energy: -232.329
Base-Backbone interact. energy: -0.995
local terms energy: -239.303143
where:
bonds (distance) C4'-P energy: -51.114
bonds (distance) P-C4' energy: -58.947
flat angles C4'-P-C4' energy: -39.084
flat angles P-C4'-P energy: -32.254
tors. eta vs tors. theta energy: -57.904
Dist. restrs. and SS energy: 12.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1273.901309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.901309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.030714 (E_RNA)
where:
Base-Base interactions energy: -895.579
where: short stacking energy: -372.558
Base-Backbone interact. energy: -1.922
local terms energy: -378.529478
where:
bonds (distance) C4'-P energy: -66.738
bonds (distance) P-C4' energy: -63.094
flat angles C4'-P-C4' energy: -83.089
flat angles P-C4'-P energy: -59.305
tors. eta vs tors. theta energy: -106.304
Dist. restrs. and SS energy: 2.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -1212.879850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.879850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.864038 (E_RNA)
where:
Base-Base interactions energy: -858.517
where: short stacking energy: -352.816
Base-Backbone interact. energy: -0.585
local terms energy: -354.761906
where:
bonds (distance) C4'-P energy: -64.829
bonds (distance) P-C4' energy: -68.675
flat angles C4'-P-C4' energy: -72.303
flat angles P-C4'-P energy: -46.038
tors. eta vs tors. theta energy: -102.916
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -1169.022081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.022081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.786070 (E_RNA)
where:
Base-Base interactions energy: -814.660
where: short stacking energy: -340.053
Base-Backbone interact. energy: -1.130
local terms energy: -353.996113
where:
bonds (distance) C4'-P energy: -56.339
bonds (distance) P-C4' energy: -63.718
flat angles C4'-P-C4' energy: -77.307
flat angles P-C4'-P energy: -56.351
tors. eta vs tors. theta energy: -100.282
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: 4, replica: 1
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -1148.260425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.260425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.383543 (E_RNA)
where:
Base-Base interactions energy: -843.667
where: short stacking energy: -332.071
Base-Backbone interact. energy: 1.226
local terms energy: -306.942954
where:
bonds (distance) C4'-P energy: -55.857
bonds (distance) P-C4' energy: -57.302
flat angles C4'-P-C4' energy: -70.721
flat angles P-C4'-P energy: -42.281
tors. eta vs tors. theta energy: -80.783
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -1097.751728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.751728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.510857 (E_RNA)
where:
Base-Base interactions energy: -771.459
where: short stacking energy: -305.546
Base-Backbone interact. energy: -2.123
local terms energy: -324.928583
where:
bonds (distance) C4'-P energy: -53.863
bonds (distance) P-C4' energy: -59.936
flat angles C4'-P-C4' energy: -70.274
flat angles P-C4'-P energy: -50.455
tors. eta vs tors. theta energy: -90.401
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: 6, replica: 3
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -1037.684953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.684953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.944778 (E_RNA)
where:
Base-Base interactions energy: -741.155
where: short stacking energy: -299.994
Base-Backbone interact. energy: -0.198
local terms energy: -297.591292
where:
bonds (distance) C4'-P energy: -55.141
bonds (distance) P-C4' energy: -48.180
flat angles C4'-P-C4' energy: -66.337
flat angles P-C4'-P energy: -45.933
tors. eta vs tors. theta energy: -82.000
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -944.657735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.657735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.264937 (E_RNA)
where:
Base-Base interactions energy: -665.240
where: short stacking energy: -263.546
Base-Backbone interact. energy: 0.530
local terms energy: -284.555752
where:
bonds (distance) C4'-P energy: -60.369
bonds (distance) P-C4' energy: -46.556
flat angles C4'-P-C4' energy: -63.522
flat angles P-C4'-P energy: -43.814
tors. eta vs tors. theta energy: -70.294
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: 2
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -818.645083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.645083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.555019 (E_RNA)
where:
Base-Base interactions energy: -584.548
where: short stacking energy: -231.158
Base-Backbone interact. energy: 4.026
local terms energy: -248.033944
where:
bonds (distance) C4'-P energy: -50.291
bonds (distance) P-C4' energy: -63.406
flat angles C4'-P-C4' energy: -46.415
flat angles P-C4'-P energy: -28.279
tors. eta vs tors. theta energy: -59.644
Dist. restrs. and SS energy: 9.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1262.843998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.843998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.755961 (E_RNA)
where:
Base-Base interactions energy: -891.249
where: short stacking energy: -347.962
Base-Backbone interact. energy: -1.398
local terms energy: -372.109314
where:
bonds (distance) C4'-P energy: -65.890
bonds (distance) P-C4' energy: -66.818
flat angles C4'-P-C4' energy: -78.642
flat angles P-C4'-P energy: -59.317
tors. eta vs tors. theta energy: -101.442
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -1229.153844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.153844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.959710 (E_RNA)
where:
Base-Base interactions energy: -874.273
where: short stacking energy: -356.093
Base-Backbone interact. energy: -0.231
local terms energy: -355.455759
where:
bonds (distance) C4'-P energy: -61.055
bonds (distance) P-C4' energy: -73.164
flat angles C4'-P-C4' energy: -69.175
flat angles P-C4'-P energy: -44.881
tors. eta vs tors. theta energy: -107.182
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: 1
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -1164.073706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.073706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.023863 (E_RNA)
where:
Base-Base interactions energy: -821.842
where: short stacking energy: -327.993
Base-Backbone interact. energy: 2.749
local terms energy: -346.458701
where:
bonds (distance) C4'-P energy: -62.771
bonds (distance) P-C4' energy: -65.123
flat angles C4'-P-C4' energy: -69.405
flat angles P-C4'-P energy: -58.095
tors. eta vs tors. theta energy: -91.065
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -1149.529473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.529473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.906117 (E_RNA)
where:
Base-Base interactions energy: -809.713
where: short stacking energy: -329.388
Base-Backbone interact. energy: -0.638
local terms energy: -340.555213
where:
bonds (distance) C4'-P energy: -57.236
bonds (distance) P-C4' energy: -57.869
flat angles C4'-P-C4' energy: -74.254
flat angles P-C4'-P energy: -52.300
tors. eta vs tors. theta energy: -98.896
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -1032.313482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.313482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.955146 (E_RNA)
where:
Base-Base interactions energy: -729.912
where: short stacking energy: -293.019
Base-Backbone interact. energy: 3.542
local terms energy: -306.585367
where:
bonds (distance) C4'-P energy: -67.136
bonds (distance) P-C4' energy: -50.860
flat angles C4'-P-C4' energy: -67.130
flat angles P-C4'-P energy: -39.370
tors. eta vs tors. theta energy: -82.089
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: 6, replica: 5
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -1033.175013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.175013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.687562 (E_RNA)
where:
Base-Base interactions energy: -743.047
where: short stacking energy: -296.112
Base-Backbone interact. energy: 1.190
local terms energy: -291.830515
where:
bonds (distance) C4'-P energy: -60.267
bonds (distance) P-C4' energy: -48.585
flat angles C4'-P-C4' energy: -65.477
flat angles P-C4'-P energy: -37.855
tors. eta vs tors. theta energy: -79.647
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: 7, replica: 6
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -938.108477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.108477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.220760 (E_RNA)
where:
Base-Base interactions energy: -661.933
where: short stacking energy: -268.228
Base-Backbone interact. energy: 0.966
local terms energy: -281.253607
where:
bonds (distance) C4'-P energy: -52.686
bonds (distance) P-C4' energy: -48.312
flat angles C4'-P-C4' energy: -62.825
flat angles P-C4'-P energy: -45.493
tors. eta vs tors. theta energy: -71.938
Dist. restrs. and SS energy: 4.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -829.458242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.458242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.190324 (E_RNA)
where:
Base-Base interactions energy: -587.120
where: short stacking energy: -246.046
Base-Backbone interact. energy: -2.476
local terms energy: -252.594827
where:
bonds (distance) C4'-P energy: -34.034
bonds (distance) P-C4' energy: -63.957
flat angles C4'-P-C4' energy: -68.116
flat angles P-C4'-P energy: -37.700
tors. eta vs tors. theta energy: -48.788
Dist. restrs. and SS energy: 12.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1231.829045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.829045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.488960 (E_RNA)
where:
Base-Base interactions energy: -865.106
where: short stacking energy: -355.478
Base-Backbone interact. energy: -0.791
local terms energy: -367.591847
where:
bonds (distance) C4'-P energy: -65.143
bonds (distance) P-C4' energy: -68.261
flat angles C4'-P-C4' energy: -77.481
flat angles P-C4'-P energy: -52.680
tors. eta vs tors. theta energy: -104.027
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -1205.619803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.619803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.099046 (E_RNA)
where:
Base-Base interactions energy: -854.451
where: short stacking energy: -341.818
Base-Backbone interact. energy: 0.227
local terms energy: -351.875645
where:
bonds (distance) C4'-P energy: -62.372
bonds (distance) P-C4' energy: -62.190
flat angles C4'-P-C4' energy: -82.325
flat angles P-C4'-P energy: -49.728
tors. eta vs tors. theta energy: -95.260
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: 7
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -1181.486535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.486535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.617970 (E_RNA)
where:
Base-Base interactions energy: -838.081
where: short stacking energy: -338.578
Base-Backbone interact. energy: -1.213
local terms energy: -343.324085
where:
bonds (distance) C4'-P energy: -59.589
bonds (distance) P-C4' energy: -61.139
flat angles C4'-P-C4' energy: -76.421
flat angles P-C4'-P energy: -46.143
tors. eta vs tors. theta energy: -100.033
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: 4, replica: 4
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -1141.620174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.620174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.538526 (E_RNA)
where:
Base-Base interactions energy: -797.427
where: short stacking energy: -329.504
Base-Backbone interact. energy: -1.782
local terms energy: -343.328888
where:
bonds (distance) C4'-P energy: -57.952
bonds (distance) P-C4' energy: -61.939
flat angles C4'-P-C4' energy: -75.305
flat angles P-C4'-P energy: -48.689
tors. eta vs tors. theta energy: -99.444
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: 3
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -1058.094195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.094195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.814134 (E_RNA)
where:
Base-Base interactions energy: -752.592
where: short stacking energy: -297.515
Base-Backbone interact. energy: -1.849
local terms energy: -304.372826
where:
bonds (distance) C4'-P energy: -58.373
bonds (distance) P-C4' energy: -63.632
flat angles C4'-P-C4' energy: -63.236
flat angles P-C4'-P energy: -40.522
tors. eta vs tors. theta energy: -78.610
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: 6, replica: 5
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -1000.002953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.002953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.460284 (E_RNA)
where:
Base-Base interactions energy: -723.751
where: short stacking energy: -292.986
Base-Backbone interact. energy: -0.466
local terms energy: -277.242539
where:
bonds (distance) C4'-P energy: -57.354
bonds (distance) P-C4' energy: -45.637
flat angles C4'-P-C4' energy: -60.238
flat angles P-C4'-P energy: -37.290
tors. eta vs tors. theta energy: -76.722
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -915.269979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.269979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.087574 (E_RNA)
where:
Base-Base interactions energy: -651.368
where: short stacking energy: -258.751
Base-Backbone interact. energy: -1.240
local terms energy: -268.480311
where:
bonds (distance) C4'-P energy: -61.309
bonds (distance) P-C4' energy: -47.400
flat angles C4'-P-C4' energy: -56.026
flat angles P-C4'-P energy: -40.946
tors. eta vs tors. theta energy: -62.799
Dist. restrs. and SS energy: 5.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -803.674742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.674742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.130684 (E_RNA)
where:
Base-Base interactions energy: -565.208
where: short stacking energy: -213.571
Base-Backbone interact. energy: -0.079
local terms energy: -256.843762
where:
bonds (distance) C4'-P energy: -45.213
bonds (distance) P-C4' energy: -49.708
flat angles C4'-P-C4' energy: -63.852
flat angles P-C4'-P energy: -41.852
tors. eta vs tors. theta energy: -56.219
Dist. restrs. and SS energy: 18.456 (S_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: 272
Temperature: 0.900000
Total energy: -1253.196414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.196414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.458900 (E_RNA)
where:
Base-Base interactions energy: -887.304
where: short stacking energy: -358.302
Base-Backbone interact. energy: -0.866
local terms energy: -365.653262
where:
bonds (distance) C4'-P energy: -64.786
bonds (distance) P-C4' energy: -73.365
flat angles C4'-P-C4' energy: -80.707
flat angles P-C4'-P energy: -47.355
tors. eta vs tors. theta energy: -99.441
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -1183.304984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.304984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.889689 (E_RNA)
where:
Base-Base interactions energy: -836.664
where: short stacking energy: -346.047
Base-Backbone interact. energy: -0.383
local terms energy: -347.842841
where:
bonds (distance) C4'-P energy: -60.880
bonds (distance) P-C4' energy: -56.865
flat angles C4'-P-C4' energy: -79.643
flat angles P-C4'-P energy: -52.338
tors. eta vs tors. theta energy: -98.117
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -1227.588640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.588640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.239122 (E_RNA)
where:
Base-Base interactions energy: -846.766
where: short stacking energy: -343.299
Base-Backbone interact. energy: -0.557
local terms energy: -380.916001
where:
bonds (distance) C4'-P energy: -61.567
bonds (distance) P-C4' energy: -72.522
flat angles C4'-P-C4' energy: -80.751
flat angles P-C4'-P energy: -60.082
tors. eta vs tors. theta energy: -105.994
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: 4, replica: 4
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -1127.804696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.804696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.529369 (E_RNA)
where:
Base-Base interactions energy: -784.438
where: short stacking energy: -313.117
Base-Backbone interact. energy: -1.256
local terms energy: -342.835052
where:
bonds (distance) C4'-P energy: -59.280
bonds (distance) P-C4' energy: -71.527
flat angles C4'-P-C4' energy: -64.920
flat angles P-C4'-P energy: -48.060
tors. eta vs tors. theta energy: -99.047
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: 5, replica: 3
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -1082.764341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.764341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.920703 (E_RNA)
where:
Base-Base interactions energy: -763.551
where: short stacking energy: -307.457
Base-Backbone interact. energy: -0.337
local terms energy: -320.033063
where:
bonds (distance) C4'-P energy: -49.738
bonds (distance) P-C4' energy: -59.656
flat angles C4'-P-C4' energy: -66.543
flat angles P-C4'-P energy: -49.441
tors. eta vs tors. theta energy: -94.656
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -1029.653177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.653177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.408942 (E_RNA)
where:
Base-Base interactions energy: -732.874
where: short stacking energy: -293.380
Base-Backbone interact. energy: -0.920
local terms energy: -296.615138
where:
bonds (distance) C4'-P energy: -54.038
bonds (distance) P-C4' energy: -50.168
flat angles C4'-P-C4' energy: -67.650
flat angles P-C4'-P energy: -39.576
tors. eta vs tors. theta energy: -85.184
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: 7, replica: 6
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -917.741314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.741314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.998326 (E_RNA)
where:
Base-Base interactions energy: -678.765
where: short stacking energy: -274.540
Base-Backbone interact. energy: 2.894
local terms energy: -247.127137
where:
bonds (distance) C4'-P energy: -42.172
bonds (distance) P-C4' energy: -50.377
flat angles C4'-P-C4' energy: -55.121
flat angles P-C4'-P energy: -28.007
tors. eta vs tors. theta energy: -71.451
Dist. restrs. and SS energy: 5.257 (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: 2
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -813.581464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.581464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.730425 (E_RNA)
where:
Base-Base interactions energy: -596.702
where: short stacking energy: -238.017
Base-Backbone interact. energy: -0.029
local terms energy: -229.999453
where:
bonds (distance) C4'-P energy: -40.336
bonds (distance) P-C4' energy: -59.665
flat angles C4'-P-C4' energy: -40.567
flat angles P-C4'-P energy: -36.820
tors. eta vs tors. theta energy: -52.611
Dist. restrs. and SS energy: 13.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1261.219361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.219361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.788079 (E_RNA)
where:
Base-Base interactions energy: -882.270
where: short stacking energy: -365.249
Base-Backbone interact. energy: -0.692
local terms energy: -379.165941
where:
bonds (distance) C4'-P energy: -61.910
bonds (distance) P-C4' energy: -74.558
flat angles C4'-P-C4' energy: -78.688
flat angles P-C4'-P energy: -60.611
tors. eta vs tors. theta energy: -103.398
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -1246.927322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.927322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.318770 (E_RNA)
where:
Base-Base interactions energy: -873.165
where: short stacking energy: -357.193
Base-Backbone interact. energy: -0.643
local terms energy: -373.511431
where:
bonds (distance) C4'-P energy: -66.464
bonds (distance) P-C4' energy: -62.320
flat angles C4'-P-C4' energy: -79.598
flat angles P-C4'-P energy: -56.062
tors. eta vs tors. theta energy: -109.067
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: 3, replica: 8
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -1146.686974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.686974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.471596 (E_RNA)
where:
Base-Base interactions energy: -833.838
where: short stacking energy: -348.515
Base-Backbone interact. energy: -0.638
local terms energy: -318.995392
where:
bonds (distance) C4'-P energy: -47.083
bonds (distance) P-C4' energy: -61.201
flat angles C4'-P-C4' energy: -62.746
flat angles P-C4'-P energy: -50.477
tors. eta vs tors. theta energy: -97.489
Dist. restrs. and SS energy: 6.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -1105.123288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.123288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.564054 (E_RNA)
where:
Base-Base interactions energy: -763.388
where: short stacking energy: -318.764
Base-Backbone interact. energy: -0.649
local terms energy: -342.526873
where:
bonds (distance) C4'-P energy: -58.174
bonds (distance) P-C4' energy: -61.607
flat angles C4'-P-C4' energy: -73.993
flat angles P-C4'-P energy: -48.928
tors. eta vs tors. theta energy: -99.825
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -1116.669249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.669249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.501983 (E_RNA)
where:
Base-Base interactions energy: -790.087
where: short stacking energy: -324.013
Base-Backbone interact. energy: -0.037
local terms energy: -327.378102
where:
bonds (distance) C4'-P energy: -57.680
bonds (distance) P-C4' energy: -52.829
flat angles C4'-P-C4' energy: -71.032
flat angles P-C4'-P energy: -44.901
tors. eta vs tors. theta energy: -100.936
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: 6, replica: 5
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -1043.376305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.376305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.093825 (E_RNA)
where:
Base-Base interactions energy: -737.362
where: short stacking energy: -296.338
Base-Backbone interact. energy: -0.455
local terms energy: -306.276636
where:
bonds (distance) C4'-P energy: -56.823
bonds (distance) P-C4' energy: -47.217
flat angles C4'-P-C4' energy: -67.305
flat angles P-C4'-P energy: -42.475
tors. eta vs tors. theta energy: -92.457
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: 7, replica: 6
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -941.946203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.946203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.261737 (E_RNA)
where:
Base-Base interactions energy: -667.448
where: short stacking energy: -272.764
Base-Backbone interact. energy: -0.331
local terms energy: -277.482856
where:
bonds (distance) C4'-P energy: -50.179
bonds (distance) P-C4' energy: -48.830
flat angles C4'-P-C4' energy: -63.209
flat angles P-C4'-P energy: -50.759
tors. eta vs tors. theta energy: -64.506
Dist. restrs. and SS energy: 3.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -846.437512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.437512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.521862 (E_RNA)
where:
Base-Base interactions energy: -614.643
where: short stacking energy: -248.520
Base-Backbone interact. energy: -0.556
local terms energy: -245.322876
where:
bonds (distance) C4'-P energy: -54.798
bonds (distance) P-C4' energy: -38.220
flat angles C4'-P-C4' energy: -53.210
flat angles P-C4'-P energy: -27.608
tors. eta vs tors. theta energy: -71.487
Dist. restrs. and SS energy: 14.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -1262.371552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.371552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.329541 (E_RNA)
where:
Base-Base interactions energy: -888.010
where: short stacking energy: -367.144
Base-Backbone interact. energy: -1.503
local terms energy: -373.816551
where:
bonds (distance) C4'-P energy: -60.416
bonds (distance) P-C4' energy: -66.062
flat angles C4'-P-C4' energy: -79.387
flat angles P-C4'-P energy: -62.174
tors. eta vs tors. theta energy: -105.778
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -1238.474677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.474677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.831127 (E_RNA)
where:
Base-Base interactions energy: -907.577
where: short stacking energy: -373.489
Base-Backbone interact. energy: -0.361
local terms energy: -330.893248
where:
bonds (distance) C4'-P energy: -58.514
bonds (distance) P-C4' energy: -58.386
flat angles C4'-P-C4' energy: -69.886
flat angles P-C4'-P energy: -42.646
tors. eta vs tors. theta energy: -101.461
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: 8
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -1177.528662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.528662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.837243 (E_RNA)
where:
Base-Base interactions energy: -837.703
where: short stacking energy: -344.829
Base-Backbone interact. energy: 1.799
local terms energy: -345.933549
where:
bonds (distance) C4'-P energy: -55.873
bonds (distance) P-C4' energy: -67.753
flat angles C4'-P-C4' energy: -71.033
flat angles P-C4'-P energy: -46.917
tors. eta vs tors. theta energy: -104.358
Dist. restrs. and SS energy: 4.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -1093.438838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.438838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.266732 (E_RNA)
where:
Base-Base interactions energy: -763.692
where: short stacking energy: -297.304
Base-Backbone interact. energy: -0.776
local terms energy: -329.798917
where:
bonds (distance) C4'-P energy: -62.664
bonds (distance) P-C4' energy: -53.917
flat angles C4'-P-C4' energy: -67.350
flat angles P-C4'-P energy: -58.609
tors. eta vs tors. theta energy: -87.259
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: 5, replica: 4
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -1105.449628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.449628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.009516 (E_RNA)
where:
Base-Base interactions energy: -774.097
where: short stacking energy: -318.165
Base-Backbone interact. energy: -1.244
local terms energy: -330.669233
where:
bonds (distance) C4'-P energy: -55.931
bonds (distance) P-C4' energy: -63.709
flat angles C4'-P-C4' energy: -66.790
flat angles P-C4'-P energy: -48.955
tors. eta vs tors. theta energy: -95.284
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: 5
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -1053.327863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.327863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.298187 (E_RNA)
where:
Base-Base interactions energy: -741.488
where: short stacking energy: -303.929
Base-Backbone interact. energy: 2.061
local terms energy: -314.871323
where:
bonds (distance) C4'-P energy: -51.796
bonds (distance) P-C4' energy: -62.067
flat angles C4'-P-C4' energy: -71.027
flat angles P-C4'-P energy: -38.186
tors. eta vs tors. theta energy: -91.795
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -964.769105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.769105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.254232 (E_RNA)
where:
Base-Base interactions energy: -675.337
where: short stacking energy: -272.429
Base-Backbone interact. energy: 0.209
local terms energy: -294.126325
where:
bonds (distance) C4'-P energy: -51.461
bonds (distance) P-C4' energy: -64.572
flat angles C4'-P-C4' energy: -65.789
flat angles P-C4'-P energy: -43.747
tors. eta vs tors. theta energy: -68.557
Dist. restrs. and SS energy: 4.485 (S_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: 1.350000
Total energy: -868.745828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.745828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.479235 (E_RNA)
where:
Base-Base interactions energy: -617.335
where: short stacking energy: -249.449
Base-Backbone interact. energy: -0.002
local terms energy: -265.142302
where:
bonds (distance) C4'-P energy: -56.878
bonds (distance) P-C4' energy: -54.219
flat angles C4'-P-C4' energy: -49.736
flat angles P-C4'-P energy: -31.343
tors. eta vs tors. theta energy: -72.967
Dist. restrs. and SS energy: 13.733 (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: 7
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1265.376394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.376394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.961072 (E_RNA)
where:
Base-Base interactions energy: -901.996
where: short stacking energy: -352.430
Base-Backbone interact. energy: -2.475
local terms energy: -361.490189
where:
bonds (distance) C4'-P energy: -60.457
bonds (distance) P-C4' energy: -66.365
flat angles C4'-P-C4' energy: -76.265
flat angles P-C4'-P energy: -52.524
tors. eta vs tors. theta energy: -105.878
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: 2, replica: 1
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -1231.363375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.363375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.154802 (E_RNA)
where:
Base-Base interactions energy: -874.886
where: short stacking energy: -354.607
Base-Backbone interact. energy: -0.353
local terms energy: -356.915614
where:
bonds (distance) C4'-P energy: -63.814
bonds (distance) P-C4' energy: -66.105
flat angles C4'-P-C4' energy: -70.636
flat angles P-C4'-P energy: -57.128
tors. eta vs tors. theta energy: -99.233
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: 3, replica: 8
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -1151.596845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.596845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.719097 (E_RNA)
where:
Base-Base interactions energy: -829.791
where: short stacking energy: -330.074
Base-Backbone interact. energy: -1.700
local terms energy: -323.227447
where:
bonds (distance) C4'-P energy: -53.099
bonds (distance) P-C4' energy: -54.077
flat angles C4'-P-C4' energy: -71.932
flat angles P-C4'-P energy: -42.806
tors. eta vs tors. theta energy: -101.313
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -1172.316988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.316988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.620437 (E_RNA)
where:
Base-Base interactions energy: -835.299
where: short stacking energy: -345.914
Base-Backbone interact. energy: -0.947
local terms energy: -337.374498
where:
bonds (distance) C4'-P energy: -58.720
bonds (distance) P-C4' energy: -59.872
flat angles C4'-P-C4' energy: -67.730
flat angles P-C4'-P energy: -46.040
tors. eta vs tors. theta energy: -105.013
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: 5, replica: 3
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -1050.261319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.261319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.078094 (E_RNA)
where:
Base-Base interactions energy: -713.147
where: short stacking energy: -293.176
Base-Backbone interact. energy: -1.244
local terms energy: -336.687205
where:
bonds (distance) C4'-P energy: -74.833
bonds (distance) P-C4' energy: -59.948
flat angles C4'-P-C4' energy: -71.208
flat angles P-C4'-P energy: -44.780
tors. eta vs tors. theta energy: -85.918
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: 5
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -1036.046082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.046082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.177663 (E_RNA)
where:
Base-Base interactions energy: -737.176
where: short stacking energy: -306.359
Base-Backbone interact. energy: 0.114
local terms energy: -301.116288
where:
bonds (distance) C4'-P energy: -55.408
bonds (distance) P-C4' energy: -45.502
flat angles C4'-P-C4' energy: -74.035
flat angles P-C4'-P energy: -40.654
tors. eta vs tors. theta energy: -85.517
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -951.044534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.044534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.324559 (E_RNA)
where:
Base-Base interactions energy: -680.110
where: short stacking energy: -276.460
Base-Backbone interact. energy: 4.707
local terms energy: -276.921697
where:
bonds (distance) C4'-P energy: -57.082
bonds (distance) P-C4' energy: -49.307
flat angles C4'-P-C4' energy: -62.090
flat angles P-C4'-P energy: -45.524
tors. eta vs tors. theta energy: -62.919
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -858.012046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.012046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.114153 (E_RNA)
where:
Base-Base interactions energy: -618.772
where: short stacking energy: -268.875
Base-Backbone interact. energy: 0.667
local terms energy: -250.009669
where:
bonds (distance) C4'-P energy: -48.902
bonds (distance) P-C4' energy: -51.066
flat angles C4'-P-C4' energy: -56.345
flat angles P-C4'-P energy: -28.585
tors. eta vs tors. theta energy: -65.111
Dist. restrs. and SS energy: 10.102 (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: 7
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1247.069269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.069269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.343864 (E_RNA)
where:
Base-Base interactions energy: -869.993
where: short stacking energy: -367.563
Base-Backbone interact. energy: 0.122
local terms energy: -378.473262
where:
bonds (distance) C4'-P energy: -67.859
bonds (distance) P-C4' energy: -71.716
flat angles C4'-P-C4' energy: -75.237
flat angles P-C4'-P energy: -58.753
tors. eta vs tors. theta energy: -104.908
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -1248.304529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.304529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.738817 (E_RNA)
where:
Base-Base interactions energy: -878.706
where: short stacking energy: -362.858
Base-Backbone interact. energy: 1.654
local terms energy: -371.687068
where:
bonds (distance) C4'-P energy: -67.337
bonds (distance) P-C4' energy: -72.993
flat angles C4'-P-C4' energy: -69.353
flat angles P-C4'-P energy: -52.235
tors. eta vs tors. theta energy: -109.770
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: 3, replica: 4
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -1198.336501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.336501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.924536 (E_RNA)
where:
Base-Base interactions energy: -858.572
where: short stacking energy: -372.289
Base-Backbone interact. energy: -0.009
local terms energy: -341.343200
where:
bonds (distance) C4'-P energy: -64.567
bonds (distance) P-C4' energy: -59.408
flat angles C4'-P-C4' energy: -65.377
flat angles P-C4'-P energy: -50.847
tors. eta vs tors. theta energy: -101.144
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -1165.917332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.917332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.757944 (E_RNA)
where:
Base-Base interactions energy: -838.804
where: short stacking energy: -329.850
Base-Backbone interact. energy: -0.211
local terms energy: -329.742652
where:
bonds (distance) C4'-P energy: -55.412
bonds (distance) P-C4' energy: -60.748
flat angles C4'-P-C4' energy: -70.505
flat angles P-C4'-P energy: -41.677
tors. eta vs tors. theta energy: -101.401
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -1073.075347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.075347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.327768 (E_RNA)
where:
Base-Base interactions energy: -747.694
where: short stacking energy: -311.250
Base-Backbone interact. energy: -0.218
local terms energy: -326.416097
where:
bonds (distance) C4'-P energy: -69.963
bonds (distance) P-C4' energy: -47.143
flat angles C4'-P-C4' energy: -68.464
flat angles P-C4'-P energy: -48.165
tors. eta vs tors. theta energy: -92.682
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: 6, replica: 5
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -1035.063268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.063268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.134622 (E_RNA)
where:
Base-Base interactions energy: -731.954
where: short stacking energy: -289.719
Base-Backbone interact. energy: -1.490
local terms energy: -302.691147
where:
bonds (distance) C4'-P energy: -41.463
bonds (distance) P-C4' energy: -59.454
flat angles C4'-P-C4' energy: -75.687
flat angles P-C4'-P energy: -45.023
tors. eta vs tors. theta energy: -81.064
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -953.939411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.939411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.583450 (E_RNA)
where:
Base-Base interactions energy: -682.398
where: short stacking energy: -283.710
Base-Backbone interact. energy: 1.648
local terms energy: -275.833442
where:
bonds (distance) C4'-P energy: -51.253
bonds (distance) P-C4' energy: -67.123
flat angles C4'-P-C4' energy: -51.547
flat angles P-C4'-P energy: -34.169
tors. eta vs tors. theta energy: -71.741
Dist. restrs. and SS energy: 2.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -841.646643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.646643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.756018 (E_RNA)
where:
Base-Base interactions energy: -608.645
where: short stacking energy: -240.659
Base-Backbone interact. energy: 6.713
local terms energy: -248.823550
where:
bonds (distance) C4'-P energy: -47.037
bonds (distance) P-C4' energy: -52.230
flat angles C4'-P-C4' energy: -57.867
flat angles P-C4'-P energy: -34.170
tors. eta vs tors. theta energy: -57.520
Dist. restrs. and SS energy: 9.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1257.538873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.538873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.116543 (E_RNA)
where:
Base-Base interactions energy: -892.157
where: short stacking energy: -365.455
Base-Backbone interact. energy: 0.508
local terms energy: -366.468220
where:
bonds (distance) C4'-P energy: -66.702
bonds (distance) P-C4' energy: -65.711
flat angles C4'-P-C4' energy: -74.592
flat angles P-C4'-P energy: -49.327
tors. eta vs tors. theta energy: -110.136
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: 2, replica: 1
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -1273.322835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.322835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.784772 (E_RNA)
where:
Base-Base interactions energy: -903.433
where: short stacking energy: -378.884
Base-Backbone interact. energy: -1.333
local terms energy: -369.018059
where:
bonds (distance) C4'-P energy: -61.922
bonds (distance) P-C4' energy: -60.659
flat angles C4'-P-C4' energy: -85.118
flat angles P-C4'-P energy: -49.007
tors. eta vs tors. theta energy: -112.313
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: 4
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -1182.591699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.591699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.049268 (E_RNA)
where:
Base-Base interactions energy: -845.019
where: short stacking energy: -339.145
Base-Backbone interact. energy: -0.354
local terms energy: -337.676174
where:
bonds (distance) C4'-P energy: -53.807
bonds (distance) P-C4' energy: -63.915
flat angles C4'-P-C4' energy: -70.192
flat angles P-C4'-P energy: -48.687
tors. eta vs tors. theta energy: -101.075
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: 8
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -1178.700537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.700537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.908787 (E_RNA)
where:
Base-Base interactions energy: -844.081
where: short stacking energy: -347.138
Base-Backbone interact. energy: -0.516
local terms energy: -336.312195
where:
bonds (distance) C4'-P energy: -62.971
bonds (distance) P-C4' energy: -64.297
flat angles C4'-P-C4' energy: -68.771
flat angles P-C4'-P energy: -44.444
tors. eta vs tors. theta energy: -95.830
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -1076.669260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.669260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.708125 (E_RNA)
where:
Base-Base interactions energy: -757.390
where: short stacking energy: -316.619
Base-Backbone interact. energy: 1.523
local terms energy: -321.840990
where:
bonds (distance) C4'-P energy: -59.096
bonds (distance) P-C4' energy: -55.205
flat angles C4'-P-C4' energy: -73.478
flat angles P-C4'-P energy: -51.033
tors. eta vs tors. theta energy: -83.029
Dist. restrs. and SS energy: 1.039 (S_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: 277
Temperature: 1.221429
Total energy: -1024.528300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.528300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.747791 (E_RNA)
where:
Base-Base interactions energy: -731.842
where: short stacking energy: -279.248
Base-Backbone interact. energy: -1.262
local terms energy: -292.644636
where:
bonds (distance) C4'-P energy: -56.593
bonds (distance) P-C4' energy: -50.775
flat angles C4'-P-C4' energy: -58.770
flat angles P-C4'-P energy: -39.620
tors. eta vs tors. theta energy: -86.887
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: 7, replica: 6
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -954.204793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.204793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.159784 (E_RNA)
where:
Base-Base interactions energy: -689.580
where: short stacking energy: -272.112
Base-Backbone interact. energy: 1.942
local terms energy: -268.521971
where:
bonds (distance) C4'-P energy: -45.195
bonds (distance) P-C4' energy: -53.013
flat angles C4'-P-C4' energy: -68.750
flat angles P-C4'-P energy: -38.055
tors. eta vs tors. theta energy: -63.510
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -793.185660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.185660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.246182 (E_RNA)
where:
Base-Base interactions energy: -573.470
where: short stacking energy: -233.955
Base-Backbone interact. energy: -1.304
local terms energy: -237.472063
where:
bonds (distance) C4'-P energy: -48.432
bonds (distance) P-C4' energy: -43.103
flat angles C4'-P-C4' energy: -54.017
flat angles P-C4'-P energy: -42.078
tors. eta vs tors. theta energy: -49.842
Dist. restrs. and SS energy: 19.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1277.117043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.117043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.610041 (E_RNA)
where:
Base-Base interactions energy: -913.580
where: short stacking energy: -379.488
Base-Backbone interact. energy: 1.797
local terms energy: -365.827936
where:
bonds (distance) C4'-P energy: -57.342
bonds (distance) P-C4' energy: -64.381
flat angles C4'-P-C4' energy: -80.650
flat angles P-C4'-P energy: -53.965
tors. eta vs tors. theta energy: -109.491
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: 2, replica: 1
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -1251.004004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.004004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.554584 (E_RNA)
where:
Base-Base interactions energy: -892.236
where: short stacking energy: -368.071
Base-Backbone interact. energy: -2.258
local terms energy: -358.060642
where:
bonds (distance) C4'-P energy: -63.071
bonds (distance) P-C4' energy: -57.604
flat angles C4'-P-C4' energy: -69.272
flat angles P-C4'-P energy: -55.459
tors. eta vs tors. theta energy: -112.655
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -1176.051583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.051583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.015384 (E_RNA)
where:
Base-Base interactions energy: -851.426
where: short stacking energy: -360.469
Base-Backbone interact. energy: -0.388
local terms energy: -325.201286
where:
bonds (distance) C4'-P energy: -49.891
bonds (distance) P-C4' energy: -58.071
flat angles C4'-P-C4' energy: -72.605
flat angles P-C4'-P energy: -40.019
tors. eta vs tors. theta energy: -104.615
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: 4, replica: 8
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -1171.132541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.132541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.170255 (E_RNA)
where:
Base-Base interactions energy: -847.618
where: short stacking energy: -325.094
Base-Backbone interact. energy: -0.375
local terms energy: -326.177625
where:
bonds (distance) C4'-P energy: -54.908
bonds (distance) P-C4' energy: -69.151
flat angles C4'-P-C4' energy: -65.221
flat angles P-C4'-P energy: -37.137
tors. eta vs tors. theta energy: -99.760
Dist. restrs. and SS energy: 3.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -1067.420780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.420780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.360592 (E_RNA)
where:
Base-Base interactions energy: -748.076
where: short stacking energy: -302.447
Base-Backbone interact. energy: -0.763
local terms energy: -319.520808
where:
bonds (distance) C4'-P energy: -60.543
bonds (distance) P-C4' energy: -71.570
flat angles C4'-P-C4' energy: -61.967
flat angles P-C4'-P energy: -45.188
tors. eta vs tors. theta energy: -80.254
Dist. restrs. and SS energy: 0.940 (S_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: 278
Temperature: 1.221429
Total energy: -1015.681647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.681647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.825721 (E_RNA)
where:
Base-Base interactions energy: -730.534
where: short stacking energy: -305.549
Base-Backbone interact. energy: 1.510
local terms energy: -287.801342
where:
bonds (distance) C4'-P energy: -50.057
bonds (distance) P-C4' energy: -49.871
flat angles C4'-P-C4' energy: -66.489
flat angles P-C4'-P energy: -39.842
tors. eta vs tors. theta energy: -81.542
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -1005.567147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.567147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.123418 (E_RNA)
where:
Base-Base interactions energy: -716.875
where: short stacking energy: -307.074
Base-Backbone interact. energy: 2.228
local terms energy: -294.475842
where:
bonds (distance) C4'-P energy: -56.751
bonds (distance) P-C4' energy: -53.250
flat angles C4'-P-C4' energy: -74.593
flat angles P-C4'-P energy: -33.321
tors. eta vs tors. theta energy: -76.561
Dist. restrs. and SS energy: 3.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -850.570398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.570398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.135112 (E_RNA)
where:
Base-Base interactions energy: -587.988
where: short stacking energy: -218.177
Base-Backbone interact. energy: -0.245
local terms energy: -272.902607
where:
bonds (distance) C4'-P energy: -57.967
bonds (distance) P-C4' energy: -59.525
flat angles C4'-P-C4' energy: -55.312
flat angles P-C4'-P energy: -39.581
tors. eta vs tors. theta energy: -60.518
Dist. restrs. and SS energy: 10.565 (S_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: 279
Temperature: 0.900000
Total energy: -1282.192167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.192167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.064250 (E_RNA)
where:
Base-Base interactions energy: -893.765
where: short stacking energy: -373.187
Base-Backbone interact. energy: -2.111
local terms energy: -390.761804
where:
bonds (distance) C4'-P energy: -74.165
bonds (distance) P-C4' energy: -68.708
flat angles C4'-P-C4' energy: -82.173
flat angles P-C4'-P energy: -58.405
tors. eta vs tors. theta energy: -107.311
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.574 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -1261.607385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.607385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.421893 (E_RNA)
where:
Base-Base interactions energy: -891.130
where: short stacking energy: -376.239
Base-Backbone interact. energy: -0.610
local terms energy: -370.681987
where:
bonds (distance) C4'-P energy: -68.899
bonds (distance) P-C4' energy: -68.104
flat angles C4'-P-C4' energy: -74.489
flat angles P-C4'-P energy: -54.391
tors. eta vs tors. theta energy: -104.798
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: 3, replica: 4
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -1173.818887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.818887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.102409 (E_RNA)
where:
Base-Base interactions energy: -831.436
where: short stacking energy: -328.147
Base-Backbone interact. energy: -0.743
local terms energy: -341.923191
where:
bonds (distance) C4'-P energy: -60.408
bonds (distance) P-C4' energy: -61.252
flat angles C4'-P-C4' energy: -80.609
flat angles P-C4'-P energy: -43.659
tors. eta vs tors. theta energy: -95.995
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: 4, replica: 8
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -1193.981338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.981338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.118300 (E_RNA)
where:
Base-Base interactions energy: -846.987
where: short stacking energy: -341.357
Base-Backbone interact. energy: 2.022
local terms energy: -351.153850
where:
bonds (distance) C4'-P energy: -61.365
bonds (distance) P-C4' energy: -60.057
flat angles C4'-P-C4' energy: -68.787
flat angles P-C4'-P energy: -56.367
tors. eta vs tors. theta energy: -104.578
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -1081.832717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.832717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.595941 (E_RNA)
where:
Base-Base interactions energy: -771.141
where: short stacking energy: -293.867
Base-Backbone interact. energy: -0.096
local terms energy: -311.358697
where:
bonds (distance) C4'-P energy: -44.495
bonds (distance) P-C4' energy: -65.199
flat angles C4'-P-C4' energy: -69.456
flat angles P-C4'-P energy: -44.826
tors. eta vs tors. theta energy: -87.383
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: 6, replica: 5
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -1037.571114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.571114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.751393 (E_RNA)
where:
Base-Base interactions energy: -713.381
where: short stacking energy: -293.897
Base-Backbone interact. energy: -1.934
local terms energy: -324.435789
where:
bonds (distance) C4'-P energy: -68.860
bonds (distance) P-C4' energy: -64.081
flat angles C4'-P-C4' energy: -61.896
flat angles P-C4'-P energy: -51.488
tors. eta vs tors. theta energy: -78.110
Dist. restrs. and SS energy: 2.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -954.620972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.620972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.493874 (E_RNA)
where:
Base-Base interactions energy: -678.662
where: short stacking energy: -274.481
Base-Backbone interact. energy: 0.066
local terms energy: -278.897982
where:
bonds (distance) C4'-P energy: -45.261
bonds (distance) P-C4' energy: -47.182
flat angles C4'-P-C4' energy: -66.841
flat angles P-C4'-P energy: -41.340
tors. eta vs tors. theta energy: -78.274
Dist. restrs. and SS energy: 2.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -832.943300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.943300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.977422 (E_RNA)
where:
Base-Base interactions energy: -587.338
where: short stacking energy: -229.168
Base-Backbone interact. energy: -0.630
local terms energy: -255.009140
where:
bonds (distance) C4'-P energy: -44.335
bonds (distance) P-C4' energy: -62.661
flat angles C4'-P-C4' energy: -53.516
flat angles P-C4'-P energy: -30.237
tors. eta vs tors. theta energy: -64.261
Dist. restrs. and SS energy: 10.034 (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: 7
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1267.108468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.688738 (E_RNA)
where:
Base-Base interactions energy: -895.634
where: short stacking energy: -367.508
Base-Backbone interact. energy: -0.985
local terms energy: -371.070066
where:
bonds (distance) C4'-P energy: -70.565
bonds (distance) P-C4' energy: -62.880
flat angles C4'-P-C4' energy: -76.419
flat angles P-C4'-P energy: -58.337
tors. eta vs tors. theta energy: -102.869
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: 2, replica: 1
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -1236.112404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.112404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.678067 (E_RNA)
where:
Base-Base interactions energy: -878.548
where: short stacking energy: -355.844
Base-Backbone interact. energy: 0.085
local terms energy: -358.214766
where:
bonds (distance) C4'-P energy: -63.048
bonds (distance) P-C4' energy: -63.302
flat angles C4'-P-C4' energy: -78.490
flat angles P-C4'-P energy: -48.452
tors. eta vs tors. theta energy: -104.922
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: 3, replica: 8
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -1176.887577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.887577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.406324 (E_RNA)
where:
Base-Base interactions energy: -841.184
where: short stacking energy: -327.599
Base-Backbone interact. energy: -2.027
local terms energy: -337.194878
where:
bonds (distance) C4'-P energy: -55.902
bonds (distance) P-C4' energy: -68.466
flat angles C4'-P-C4' energy: -65.187
flat angles P-C4'-P energy: -45.942
tors. eta vs tors. theta energy: -101.699
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -1146.077563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.077563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.807664 (E_RNA)
where:
Base-Base interactions energy: -810.669
where: short stacking energy: -327.501
Base-Backbone interact. energy: 0.362
local terms energy: -336.500510
where:
bonds (distance) C4'-P energy: -51.390
bonds (distance) P-C4' energy: -64.739
flat angles C4'-P-C4' energy: -74.617
flat angles P-C4'-P energy: -48.496
tors. eta vs tors. theta energy: -97.259
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: 5, replica: 3
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -1080.852488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.852488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.032472 (E_RNA)
where:
Base-Base interactions energy: -759.957
where: short stacking energy: -311.496
Base-Backbone interact. energy: -0.362
local terms energy: -321.714431
where:
bonds (distance) C4'-P energy: -56.296
bonds (distance) P-C4' energy: -57.937
flat angles C4'-P-C4' energy: -73.644
flat angles P-C4'-P energy: -43.475
tors. eta vs tors. theta energy: -90.363
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -1010.842789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.842789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.777145 (E_RNA)
where:
Base-Base interactions energy: -709.259
where: short stacking energy: -278.811
Base-Backbone interact. energy: 1.632
local terms energy: -304.149882
where:
bonds (distance) C4'-P energy: -58.647
bonds (distance) P-C4' energy: -61.417
flat angles C4'-P-C4' energy: -59.018
flat angles P-C4'-P energy: -43.448
tors. eta vs tors. theta energy: -81.620
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: 2
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -887.312460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.312460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.790884 (E_RNA)
where:
Base-Base interactions energy: -638.955
where: short stacking energy: -250.840
Base-Backbone interact. energy: -1.621
local terms energy: -257.215294
where:
bonds (distance) C4'-P energy: -47.731
bonds (distance) P-C4' energy: -54.000
flat angles C4'-P-C4' energy: -65.038
flat angles P-C4'-P energy: -28.869
tors. eta vs tors. theta energy: -61.577
Dist. restrs. and SS energy: 10.478 (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: 6
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -921.187441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.187441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.398640 (E_RNA)
where:
Base-Base interactions energy: -636.886
where: short stacking energy: -248.878
Base-Backbone interact. energy: -1.081
local terms energy: -285.437955
where:
bonds (distance) C4'-P energy: -57.831
bonds (distance) P-C4' energy: -50.391
flat angles C4'-P-C4' energy: -66.501
flat angles P-C4'-P energy: -42.738
tors. eta vs tors. theta energy: -67.976
Dist. restrs. and SS energy: 2.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1250.676311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.676311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.945873 (E_RNA)
where:
Base-Base interactions energy: -883.078
where: short stacking energy: -364.893
Base-Backbone interact. energy: -0.635
local terms energy: -368.233608
where:
bonds (distance) C4'-P energy: -66.154
bonds (distance) P-C4' energy: -63.963
flat angles C4'-P-C4' energy: -74.822
flat angles P-C4'-P energy: -60.893
tors. eta vs tors. theta energy: -102.401
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -1213.968744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.968744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.327194 (E_RNA)
where:
Base-Base interactions energy: -870.322
where: short stacking energy: -358.354
Base-Backbone interact. energy: -1.721
local terms energy: -345.283801
where:
bonds (distance) C4'-P energy: -65.331
bonds (distance) P-C4' energy: -61.061
flat angles C4'-P-C4' energy: -63.247
flat angles P-C4'-P energy: -52.021
tors. eta vs tors. theta energy: -103.623
Dist. restrs. and SS energy: 3.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -1235.433723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.433723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.315393 (E_RNA)
where:
Base-Base interactions energy: -885.156
where: short stacking energy: -351.520
Base-Backbone interact. energy: 0.737
local terms energy: -351.896602
where:
bonds (distance) C4'-P energy: -64.051
bonds (distance) P-C4' energy: -54.490
flat angles C4'-P-C4' energy: -80.155
flat angles P-C4'-P energy: -57.257
tors. eta vs tors. theta energy: -95.943
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: 4, replica: 4
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -1141.452626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.452626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.726242 (E_RNA)
where:
Base-Base interactions energy: -802.975
where: short stacking energy: -331.751
Base-Backbone interact. energy: -0.780
local terms energy: -338.970416
where:
bonds (distance) C4'-P energy: -61.741
bonds (distance) P-C4' energy: -58.847
flat angles C4'-P-C4' energy: -74.679
flat angles P-C4'-P energy: -43.580
tors. eta vs tors. theta energy: -100.124
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -1064.071283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.071283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.515691 (E_RNA)
where:
Base-Base interactions energy: -747.301
where: short stacking energy: -310.578
Base-Backbone interact. energy: 1.392
local terms energy: -319.606029
where:
bonds (distance) C4'-P energy: -52.632
bonds (distance) P-C4' energy: -64.087
flat angles C4'-P-C4' energy: -65.320
flat angles P-C4'-P energy: -51.363
tors. eta vs tors. theta energy: -86.204
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -1034.076042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.076042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.871233 (E_RNA)
where:
Base-Base interactions energy: -752.361
where: short stacking energy: -307.889
Base-Backbone interact. energy: 1.004
local terms energy: -283.514686
where:
bonds (distance) C4'-P energy: -39.098
bonds (distance) P-C4' energy: -62.429
flat angles C4'-P-C4' energy: -63.462
flat angles P-C4'-P energy: -42.579
tors. eta vs tors. theta energy: -75.947
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -851.964693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.964693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.806714 (E_RNA)
where:
Base-Base interactions energy: -615.734
where: short stacking energy: -249.195
Base-Backbone interact. energy: -2.402
local terms energy: -243.669922
where:
bonds (distance) C4'-P energy: -33.980
bonds (distance) P-C4' energy: -50.803
flat angles C4'-P-C4' energy: -60.105
flat angles P-C4'-P energy: -37.896
tors. eta vs tors. theta energy: -60.885
Dist. restrs. and SS energy: 9.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -916.823719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.823719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.410559 (E_RNA)
where:
Base-Base interactions energy: -660.808
where: short stacking energy: -269.294
Base-Backbone interact. energy: 1.557
local terms energy: -261.160308
where:
bonds (distance) C4'-P energy: -50.484
bonds (distance) P-C4' energy: -43.740
flat angles C4'-P-C4' energy: -72.859
flat angles P-C4'-P energy: -30.764
tors. eta vs tors. theta energy: -63.313
Dist. restrs. and SS energy: 3.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1257.115170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.115170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.080361 (E_RNA)
where:
Base-Base interactions energy: -886.687
where: short stacking energy: -357.987
Base-Backbone interact. energy: -0.370
local terms energy: -371.023629
where:
bonds (distance) C4'-P energy: -60.841
bonds (distance) P-C4' energy: -76.136
flat angles C4'-P-C4' energy: -76.431
flat angles P-C4'-P energy: -55.342
tors. eta vs tors. theta energy: -102.274
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: 2, replica: 8
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -1241.277082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.277082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.948014 (E_RNA)
where:
Base-Base interactions energy: -883.332
where: short stacking energy: -361.932
Base-Backbone interact. energy: -0.723
local terms energy: -360.892792
where:
bonds (distance) C4'-P energy: -68.066
bonds (distance) P-C4' energy: -67.538
flat angles C4'-P-C4' energy: -66.967
flat angles P-C4'-P energy: -57.806
tors. eta vs tors. theta energy: -100.517
Dist. restrs. and SS energy: 3.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -1222.557196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.557196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.391689 (E_RNA)
where:
Base-Base interactions energy: -880.023
where: short stacking energy: -346.317
Base-Backbone interact. energy: -1.188
local terms energy: -342.181207
where:
bonds (distance) C4'-P energy: -67.194
bonds (distance) P-C4' energy: -59.953
flat angles C4'-P-C4' energy: -70.281
flat angles P-C4'-P energy: -51.602
tors. eta vs tors. theta energy: -93.151
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -1161.177083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.177083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.659660 (E_RNA)
where:
Base-Base interactions energy: -819.509
where: short stacking energy: -336.179
Base-Backbone interact. energy: -0.505
local terms energy: -341.645613
where:
bonds (distance) C4'-P energy: -54.717
bonds (distance) P-C4' energy: -64.172
flat angles C4'-P-C4' energy: -76.310
flat angles P-C4'-P energy: -45.074
tors. eta vs tors. theta energy: -101.373
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: 5
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -1046.598660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.598660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.677040 (E_RNA)
where:
Base-Base interactions energy: -754.629
where: short stacking energy: -315.551
Base-Backbone interact. energy: -0.905
local terms energy: -292.143189
where:
bonds (distance) C4'-P energy: -56.103
bonds (distance) P-C4' energy: -55.547
flat angles C4'-P-C4' energy: -57.644
flat angles P-C4'-P energy: -34.132
tors. eta vs tors. theta energy: -88.716
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: 6, replica: 3
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -1044.466463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.466463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.677448 (E_RNA)
where:
Base-Base interactions energy: -746.303
where: short stacking energy: -315.627
Base-Backbone interact. energy: -0.582
local terms energy: -298.792196
where:
bonds (distance) C4'-P energy: -44.052
bonds (distance) P-C4' energy: -58.340
flat angles C4'-P-C4' energy: -61.668
flat angles P-C4'-P energy: -50.760
tors. eta vs tors. theta energy: -83.971
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: 7, replica: 6
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -928.568428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.568428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.762796 (E_RNA)
where:
Base-Base interactions energy: -672.741
where: short stacking energy: -262.649
Base-Backbone interact. energy: 1.412
local terms energy: -262.433935
where:
bonds (distance) C4'-P energy: -44.202
bonds (distance) P-C4' energy: -60.711
flat angles C4'-P-C4' energy: -66.269
flat angles P-C4'-P energy: -33.866
tors. eta vs tors. theta energy: -57.386
Dist. restrs. and SS energy: 5.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -850.341361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.341361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.199194 (E_RNA)
where:
Base-Base interactions energy: -599.136
where: short stacking energy: -235.909
Base-Backbone interact. energy: -0.835
local terms energy: -264.228168
where:
bonds (distance) C4'-P energy: -58.657
bonds (distance) P-C4' energy: -53.304
flat angles C4'-P-C4' energy: -61.396
flat angles P-C4'-P energy: -30.010
tors. eta vs tors. theta energy: -60.862
Dist. restrs. and SS energy: 13.858 (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: 7
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1244.331162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.331162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.852684 (E_RNA)
where:
Base-Base interactions energy: -870.718
where: short stacking energy: -364.207
Base-Backbone interact. energy: -0.422
local terms energy: -373.712859
where:
bonds (distance) C4'-P energy: -70.697
bonds (distance) P-C4' energy: -68.573
flat angles C4'-P-C4' energy: -75.005
flat angles P-C4'-P energy: -57.720
tors. eta vs tors. theta energy: -101.717
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: 2, replica: 8
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -1225.269876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.269876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.060884 (E_RNA)
where:
Base-Base interactions energy: -884.672
where: short stacking energy: -343.699
Base-Backbone interact. energy: 1.709
local terms energy: -346.097519
where:
bonds (distance) C4'-P energy: -59.961
bonds (distance) P-C4' energy: -68.521
flat angles C4'-P-C4' energy: -66.662
flat angles P-C4'-P energy: -45.120
tors. eta vs tors. theta energy: -105.835
Dist. restrs. and SS energy: 3.791 (S_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: 283
Temperature: 1.028571
Total energy: -1217.903564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.903564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.731014 (E_RNA)
where:
Base-Base interactions energy: -872.367
where: short stacking energy: -357.859
Base-Backbone interact. energy: 0.145
local terms energy: -346.508826
where:
bonds (distance) C4'-P energy: -59.365
bonds (distance) P-C4' energy: -71.228
flat angles C4'-P-C4' energy: -68.493
flat angles P-C4'-P energy: -49.549
tors. eta vs tors. theta energy: -97.873
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: 4, replica: 4
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -1160.686666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.686666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.313527 (E_RNA)
where:
Base-Base interactions energy: -823.529
where: short stacking energy: -341.125
Base-Backbone interact. energy: -1.024
local terms energy: -336.759950
where:
bonds (distance) C4'-P energy: -61.864
bonds (distance) P-C4' energy: -60.462
flat angles C4'-P-C4' energy: -73.255
flat angles P-C4'-P energy: -43.385
tors. eta vs tors. theta energy: -97.794
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: 5, replica: 5
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -1055.012535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.012535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.616507 (E_RNA)
where:
Base-Base interactions energy: -743.933
where: short stacking energy: -282.102
Base-Backbone interact. energy: -2.010
local terms energy: -309.673643
where:
bonds (distance) C4'-P energy: -45.892
bonds (distance) P-C4' energy: -58.551
flat angles C4'-P-C4' energy: -65.369
flat angles P-C4'-P energy: -48.919
tors. eta vs tors. theta energy: -90.941
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: 6, replica: 3
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -1059.971335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.971335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.159572 (E_RNA)
where:
Base-Base interactions energy: -749.110
where: short stacking energy: -314.122
Base-Backbone interact. energy: -0.538
local terms energy: -311.511844
where:
bonds (distance) C4'-P energy: -47.983
bonds (distance) P-C4' energy: -65.156
flat angles C4'-P-C4' energy: -59.738
flat angles P-C4'-P energy: -52.683
tors. eta vs tors. theta energy: -85.953
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -914.874137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.874137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.998157 (E_RNA)
where:
Base-Base interactions energy: -651.339
where: short stacking energy: -269.618
Base-Backbone interact. energy: -1.848
local terms energy: -270.811137
where:
bonds (distance) C4'-P energy: -61.487
bonds (distance) P-C4' energy: -49.292
flat angles C4'-P-C4' energy: -55.147
flat angles P-C4'-P energy: -31.145
tors. eta vs tors. theta energy: -73.740
Dist. restrs. and SS energy: 9.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -836.508438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.508438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.347842 (E_RNA)
where:
Base-Base interactions energy: -596.208
where: short stacking energy: -244.640
Base-Backbone interact. energy: -1.124
local terms energy: -254.015631
where:
bonds (distance) C4'-P energy: -47.265
bonds (distance) P-C4' energy: -65.887
flat angles C4'-P-C4' energy: -41.457
flat angles P-C4'-P energy: -29.686
tors. eta vs tors. theta energy: -69.721
Dist. restrs. and SS energy: 14.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -1265.889827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.889827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.995046 (E_RNA)
where:
Base-Base interactions energy: -904.091
where: short stacking energy: -365.685
Base-Backbone interact. energy: 0.514
local terms energy: -366.418119
where:
bonds (distance) C4'-P energy: -61.719
bonds (distance) P-C4' energy: -67.583
flat angles C4'-P-C4' energy: -81.117
flat angles P-C4'-P energy: -41.322
tors. eta vs tors. theta energy: -114.677
Dist. restrs. and SS energy: 4.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -1239.306744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.306744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.190688 (E_RNA)
where:
Base-Base interactions energy: -869.182
where: short stacking energy: -356.754
Base-Backbone interact. energy: -0.160
local terms energy: -370.848893
where:
bonds (distance) C4'-P energy: -61.466
bonds (distance) P-C4' energy: -66.983
flat angles C4'-P-C4' energy: -81.876
flat angles P-C4'-P energy: -55.540
tors. eta vs tors. theta energy: -104.983
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: 3, replica: 1
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -1215.632746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.632746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.055855 (E_RNA)
where:
Base-Base interactions energy: -861.502
where: short stacking energy: -346.837
Base-Backbone interact. energy: 0.719
local terms energy: -355.272148
where:
bonds (distance) C4'-P energy: -55.261
bonds (distance) P-C4' energy: -66.076
flat angles C4'-P-C4' energy: -76.017
flat angles P-C4'-P energy: -56.507
tors. eta vs tors. theta energy: -101.411
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: 4, replica: 4
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -1147.098511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.098511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.736711 (E_RNA)
where:
Base-Base interactions energy: -816.210
where: short stacking energy: -347.657
Base-Backbone interact. energy: -1.379
local terms energy: -330.147837
where:
bonds (distance) C4'-P energy: -47.896
bonds (distance) P-C4' energy: -60.017
flat angles C4'-P-C4' energy: -75.219
flat angles P-C4'-P energy: -49.833
tors. eta vs tors. theta energy: -97.182
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: 5, replica: 5
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -1084.046167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.046167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.976799 (E_RNA)
where:
Base-Base interactions energy: -772.630
where: short stacking energy: -309.738
Base-Backbone interact. energy: 0.061
local terms energy: -312.408094
where:
bonds (distance) C4'-P energy: -41.302
bonds (distance) P-C4' energy: -61.010
flat angles C4'-P-C4' energy: -69.613
flat angles P-C4'-P energy: -45.539
tors. eta vs tors. theta energy: -94.944
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: 3
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -1009.692285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.692285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.849515 (E_RNA)
where:
Base-Base interactions energy: -700.024
where: short stacking energy: -273.162
Base-Backbone interact. energy: -0.438
local terms energy: -311.388143
where:
bonds (distance) C4'-P energy: -61.250
bonds (distance) P-C4' energy: -62.361
flat angles C4'-P-C4' energy: -62.825
flat angles P-C4'-P energy: -46.695
tors. eta vs tors. theta energy: -78.257
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -929.737615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.737615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.573349 (E_RNA)
where:
Base-Base interactions energy: -657.541
where: short stacking energy: -263.140
Base-Backbone interact. energy: 3.512
local terms energy: -279.544463
where:
bonds (distance) C4'-P energy: -55.617
bonds (distance) P-C4' energy: -44.313
flat angles C4'-P-C4' energy: -61.580
flat angles P-C4'-P energy: -42.668
tors. eta vs tors. theta energy: -75.366
Dist. restrs. and SS energy: 3.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -794.397140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.397140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.188312 (E_RNA)
where:
Base-Base interactions energy: -587.633
where: short stacking energy: -222.033
Base-Backbone interact. energy: 4.344
local terms energy: -225.898687
where:
bonds (distance) C4'-P energy: -51.742
bonds (distance) P-C4' energy: -46.522
flat angles C4'-P-C4' energy: -43.854
flat angles P-C4'-P energy: -30.854
tors. eta vs tors. theta energy: -52.926
Dist. restrs. and SS energy: 14.791 (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: 8
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -1245.532173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.532173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.203992 (E_RNA)
where:
Base-Base interactions energy: -879.042
where: short stacking energy: -350.432
Base-Backbone interact. energy: -1.154
local terms energy: -369.007521
where:
bonds (distance) C4'-P energy: -68.911
bonds (distance) P-C4' energy: -64.639
flat angles C4'-P-C4' energy: -71.239
flat angles P-C4'-P energy: -59.669
tors. eta vs tors. theta energy: -104.549
Dist. restrs. and SS energy: 3.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -1220.878016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.878016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.083866 (E_RNA)
where:
Base-Base interactions energy: -865.983
where: short stacking energy: -349.301
Base-Backbone interact. energy: 0.727
local terms energy: -355.827497
where:
bonds (distance) C4'-P energy: -58.507
bonds (distance) P-C4' energy: -70.984
flat angles C4'-P-C4' energy: -75.444
flat angles P-C4'-P energy: -49.143
tors. eta vs tors. theta energy: -101.749
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: 3, replica: 1
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -1201.057359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.057359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.915387 (E_RNA)
where:
Base-Base interactions energy: -853.752
where: short stacking energy: -356.845
Base-Backbone interact. energy: 0.855
local terms energy: -349.017874
where:
bonds (distance) C4'-P energy: -57.419
bonds (distance) P-C4' energy: -69.764
flat angles C4'-P-C4' energy: -74.849
flat angles P-C4'-P energy: -48.411
tors. eta vs tors. theta energy: -98.575
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -1091.506428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.506428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.070200 (E_RNA)
where:
Base-Base interactions energy: -775.390
where: short stacking energy: -329.924
Base-Backbone interact. energy: -0.415
local terms energy: -317.266174
where:
bonds (distance) C4'-P energy: -56.794
bonds (distance) P-C4' energy: -63.306
flat angles C4'-P-C4' energy: -63.423
flat angles P-C4'-P energy: -47.979
tors. eta vs tors. theta energy: -85.765
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -1111.213237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.213237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.583923 (E_RNA)
where:
Base-Base interactions energy: -796.651
where: short stacking energy: -317.012
Base-Backbone interact. energy: 0.831
local terms energy: -315.763995
where:
bonds (distance) C4'-P energy: -48.479
bonds (distance) P-C4' energy: -65.302
flat angles C4'-P-C4' energy: -61.569
flat angles P-C4'-P energy: -44.599
tors. eta vs tors. theta energy: -95.815
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: 3
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -1026.551890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.551890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.412264 (E_RNA)
where:
Base-Base interactions energy: -730.898
where: short stacking energy: -306.072
Base-Backbone interact. energy: -0.916
local terms energy: -296.598341
where:
bonds (distance) C4'-P energy: -57.811
bonds (distance) P-C4' energy: -61.592
flat angles C4'-P-C4' energy: -66.628
flat angles P-C4'-P energy: -34.002
tors. eta vs tors. theta energy: -76.565
Dist. restrs. and SS energy: 1.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -942.782587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.782587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.259342 (E_RNA)
where:
Base-Base interactions energy: -653.755
where: short stacking energy: -272.334
Base-Backbone interact. energy: -0.473
local terms energy: -292.030803
where:
bonds (distance) C4'-P energy: -64.860
bonds (distance) P-C4' energy: -58.650
flat angles C4'-P-C4' energy: -70.185
flat angles P-C4'-P energy: -30.921
tors. eta vs tors. theta energy: -67.414
Dist. restrs. and SS energy: 3.477 (S_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: 285
Temperature: 1.350000
Total energy: -801.975789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.975789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.111449 (E_RNA)
where:
Base-Base interactions energy: -579.616
where: short stacking energy: -226.242
Base-Backbone interact. energy: -0.548
local terms energy: -237.946961
where:
bonds (distance) C4'-P energy: -42.781
bonds (distance) P-C4' energy: -49.612
flat angles C4'-P-C4' energy: -56.669
flat angles P-C4'-P energy: -37.658
tors. eta vs tors. theta energy: -51.226
Dist. restrs. and SS energy: 16.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1241.063709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.063709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.733552 (E_RNA)
where:
Base-Base interactions energy: -881.229
where: short stacking energy: -363.304
Base-Backbone interact. energy: -0.622
local terms energy: -362.881893
where:
bonds (distance) C4'-P energy: -62.058
bonds (distance) P-C4' energy: -74.322
flat angles C4'-P-C4' energy: -76.911
flat angles P-C4'-P energy: -41.714
tors. eta vs tors. theta energy: -107.877
Dist. restrs. and SS energy: 3.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -1220.649035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.649035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.878430 (E_RNA)
where:
Base-Base interactions energy: -878.525
where: short stacking energy: -362.804
Base-Backbone interact. energy: -0.862
local terms energy: -342.362950
where:
bonds (distance) C4'-P energy: -50.178
bonds (distance) P-C4' energy: -64.983
flat angles C4'-P-C4' energy: -72.917
flat angles P-C4'-P energy: -47.709
tors. eta vs tors. theta energy: -106.575
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -1212.333303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.333303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.323024 (E_RNA)
where:
Base-Base interactions energy: -866.305
where: short stacking energy: -355.881
Base-Backbone interact. energy: -0.431
local terms energy: -346.587159
where:
bonds (distance) C4'-P energy: -60.334
bonds (distance) P-C4' energy: -64.440
flat angles C4'-P-C4' energy: -65.633
flat angles P-C4'-P energy: -55.891
tors. eta vs tors. theta energy: -100.289
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: 4, replica: 5
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -1085.849830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.849830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.624055 (E_RNA)
where:
Base-Base interactions energy: -763.844
where: short stacking energy: -311.708
Base-Backbone interact. energy: -0.908
local terms energy: -321.872892
where:
bonds (distance) C4'-P energy: -67.202
bonds (distance) P-C4' energy: -54.305
flat angles C4'-P-C4' energy: -69.341
flat angles P-C4'-P energy: -48.641
tors. eta vs tors. theta energy: -82.384
Dist. restrs. and SS energy: 0.774 (S_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: 286
Temperature: 1.157143
Total energy: -1138.523675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.523675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.104889 (E_RNA)
where:
Base-Base interactions energy: -806.580
where: short stacking energy: -336.037
Base-Backbone interact. energy: -0.485
local terms energy: -332.039424
where:
bonds (distance) C4'-P energy: -52.308
bonds (distance) P-C4' energy: -54.919
flat angles C4'-P-C4' energy: -72.679
flat angles P-C4'-P energy: -52.950
tors. eta vs tors. theta energy: -99.182
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: 6, replica: 3
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -1031.335480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.335480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.828190 (E_RNA)
where:
Base-Base interactions energy: -720.716
where: short stacking energy: -290.214
Base-Backbone interact. energy: -1.370
local terms energy: -310.741803
where:
bonds (distance) C4'-P energy: -61.049
bonds (distance) P-C4' energy: -62.039
flat angles C4'-P-C4' energy: -67.018
flat angles P-C4'-P energy: -45.075
tors. eta vs tors. theta energy: -75.561
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -963.362202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.362202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.101020 (E_RNA)
where:
Base-Base interactions energy: -681.237
where: short stacking energy: -277.717
Base-Backbone interact. energy: 4.197
local terms energy: -288.061073
where:
bonds (distance) C4'-P energy: -48.550
bonds (distance) P-C4' energy: -57.127
flat angles C4'-P-C4' energy: -69.902
flat angles P-C4'-P energy: -36.032
tors. eta vs tors. theta energy: -76.449
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -806.422103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.422103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.388802 (E_RNA)
where:
Base-Base interactions energy: -582.065
where: short stacking energy: -225.412
Base-Backbone interact. energy: -0.556
local terms energy: -234.767143
where:
bonds (distance) C4'-P energy: -45.381
bonds (distance) P-C4' energy: -54.227
flat angles C4'-P-C4' energy: -58.269
flat angles P-C4'-P energy: -16.371
tors. eta vs tors. theta energy: -60.519
Dist. restrs. and SS energy: 10.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1239.894235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.894235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.902673 (E_RNA)
where:
Base-Base interactions energy: -876.709
where: short stacking energy: -359.600
Base-Backbone interact. energy: -1.278
local terms energy: -365.915792
where:
bonds (distance) C4'-P energy: -67.586
bonds (distance) P-C4' energy: -65.828
flat angles C4'-P-C4' energy: -80.698
flat angles P-C4'-P energy: -48.126
tors. eta vs tors. theta energy: -103.678
Dist. restrs. and SS energy: 4.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -1210.217303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.217303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.750425 (E_RNA)
where:
Base-Base interactions energy: -880.254
where: short stacking energy: -353.048
Base-Backbone interact. energy: 0.246
local terms energy: -330.844477
where:
bonds (distance) C4'-P energy: -56.697
bonds (distance) P-C4' energy: -64.822
flat angles C4'-P-C4' energy: -63.981
flat angles P-C4'-P energy: -44.923
tors. eta vs tors. theta energy: -100.422
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -1192.347085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.347085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.213418 (E_RNA)
where:
Base-Base interactions energy: -856.133
where: short stacking energy: -335.360
Base-Backbone interact. energy: -1.158
local terms energy: -335.922690
where:
bonds (distance) C4'-P energy: -54.655
bonds (distance) P-C4' energy: -64.355
flat angles C4'-P-C4' energy: -73.291
flat angles P-C4'-P energy: -44.130
tors. eta vs tors. theta energy: -99.491
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: 4, replica: 4
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -1134.198843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.198843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.427701 (E_RNA)
where:
Base-Base interactions energy: -806.330
where: short stacking energy: -333.692
Base-Backbone interact. energy: -0.769
local terms energy: -328.329306
where:
bonds (distance) C4'-P energy: -57.492
bonds (distance) P-C4' energy: -60.756
flat angles C4'-P-C4' energy: -67.767
flat angles P-C4'-P energy: -43.495
tors. eta vs tors. theta energy: -98.820
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: 5, replica: 5
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -1082.461612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.461612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.157998 (E_RNA)
where:
Base-Base interactions energy: -769.268
where: short stacking energy: -321.914
Base-Backbone interact. energy: -1.478
local terms energy: -312.412466
where:
bonds (distance) C4'-P energy: -56.923
bonds (distance) P-C4' energy: -53.783
flat angles C4'-P-C4' energy: -67.861
flat angles P-C4'-P energy: -47.240
tors. eta vs tors. theta energy: -86.606
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: 6, replica: 3
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -1011.541206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.541206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.303308 (E_RNA)
where:
Base-Base interactions energy: -711.090
where: short stacking energy: -278.416
Base-Backbone interact. energy: 0.590
local terms energy: -301.803389
where:
bonds (distance) C4'-P energy: -51.666
bonds (distance) P-C4' energy: -57.774
flat angles C4'-P-C4' energy: -65.095
flat angles P-C4'-P energy: -49.850
tors. eta vs tors. theta energy: -77.419
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: 7, replica: 6
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -970.085666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.085666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.729994 (E_RNA)
where:
Base-Base interactions energy: -696.213
where: short stacking energy: -274.301
Base-Backbone interact. energy: 1.581
local terms energy: -279.097878
where:
bonds (distance) C4'-P energy: -43.756
bonds (distance) P-C4' energy: -53.660
flat angles C4'-P-C4' energy: -63.610
flat angles P-C4'-P energy: -41.713
tors. eta vs tors. theta energy: -76.358
Dist. restrs. and SS energy: 3.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -829.062654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.062654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.102117 (E_RNA)
where:
Base-Base interactions energy: -593.510
where: short stacking energy: -240.564
Base-Backbone interact. energy: -0.644
local terms energy: -247.948263
where:
bonds (distance) C4'-P energy: -42.294
bonds (distance) P-C4' energy: -56.706
flat angles C4'-P-C4' energy: -65.867
flat angles P-C4'-P energy: -28.696
tors. eta vs tors. theta energy: -54.385
Dist. restrs. and SS energy: 13.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1234.352612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.352612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.183357 (E_RNA)
where:
Base-Base interactions energy: -875.072
where: short stacking energy: -358.514
Base-Backbone interact. energy: -1.646
local terms energy: -361.465598
where:
bonds (distance) C4'-P energy: -65.460
bonds (distance) P-C4' energy: -72.598
flat angles C4'-P-C4' energy: -74.852
flat angles P-C4'-P energy: -44.440
tors. eta vs tors. theta energy: -104.116
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -1265.427783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.427783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.183540 (E_RNA)
where:
Base-Base interactions energy: -890.865
where: short stacking energy: -369.154
Base-Backbone interact. energy: -1.510
local terms energy: -374.007531
where:
bonds (distance) C4'-P energy: -62.018
bonds (distance) P-C4' energy: -68.313
flat angles C4'-P-C4' energy: -80.270
flat angles P-C4'-P energy: -51.537
tors. eta vs tors. theta energy: -111.869
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -1212.764243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.764243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.074799 (E_RNA)
where:
Base-Base interactions energy: -853.426
where: short stacking energy: -350.775
Base-Backbone interact. energy: -3.394
local terms energy: -357.254472
where:
bonds (distance) C4'-P energy: -64.903
bonds (distance) P-C4' energy: -56.199
flat angles C4'-P-C4' energy: -82.062
flat angles P-C4'-P energy: -52.588
tors. eta vs tors. theta energy: -101.503
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -1140.054955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.054955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.738404 (E_RNA)
where:
Base-Base interactions energy: -798.166
where: short stacking energy: -325.637
Base-Backbone interact. energy: -0.280
local terms energy: -342.292209
where:
bonds (distance) C4'-P energy: -49.211
bonds (distance) P-C4' energy: -72.219
flat angles C4'-P-C4' energy: -70.789
flat angles P-C4'-P energy: -49.015
tors. eta vs tors. theta energy: -101.058
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: 5, replica: 5
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -1085.477874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.477874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.442267 (E_RNA)
where:
Base-Base interactions energy: -754.339
where: short stacking energy: -303.798
Base-Backbone interact. energy: -0.501
local terms energy: -331.602035
where:
bonds (distance) C4'-P energy: -66.938
bonds (distance) P-C4' energy: -68.129
flat angles C4'-P-C4' energy: -60.196
flat angles P-C4'-P energy: -47.048
tors. eta vs tors. theta energy: -89.291
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: 6, replica: 3
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -1026.302523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.302523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.880608 (E_RNA)
where:
Base-Base interactions energy: -721.279
where: short stacking energy: -288.234
Base-Backbone interact. energy: 0.290
local terms energy: -306.891254
where:
bonds (distance) C4'-P energy: -60.457
bonds (distance) P-C4' energy: -59.469
flat angles C4'-P-C4' energy: -72.973
flat angles P-C4'-P energy: -36.623
tors. eta vs tors. theta energy: -77.369
Dist. restrs. and SS energy: 1.578 (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: 6
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -964.818039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.818039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.680999 (E_RNA)
where:
Base-Base interactions energy: -700.121
where: short stacking energy: -270.485
Base-Backbone interact. energy: 0.525
local terms energy: -267.084613
where:
bonds (distance) C4'-P energy: -43.364
bonds (distance) P-C4' energy: -52.125
flat angles C4'-P-C4' energy: -63.694
flat angles P-C4'-P energy: -37.754
tors. eta vs tors. theta energy: -70.148
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -809.169305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.169305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.115712 (E_RNA)
where:
Base-Base interactions energy: -578.834
where: short stacking energy: -244.844
Base-Backbone interact. energy: 3.980
local terms energy: -245.262392
where:
bonds (distance) C4'-P energy: -33.206
bonds (distance) P-C4' energy: -61.977
flat angles C4'-P-C4' energy: -56.176
flat angles P-C4'-P energy: -38.011
tors. eta vs tors. theta energy: -55.893
Dist. restrs. and SS energy: 10.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1244.788823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.788823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.713582 (E_RNA)
where:
Base-Base interactions energy: -883.643
where: short stacking energy: -372.289
Base-Backbone interact. energy: -0.488
local terms energy: -364.582563
where:
bonds (distance) C4'-P energy: -67.921
bonds (distance) P-C4' energy: -67.595
flat angles C4'-P-C4' energy: -71.028
flat angles P-C4'-P energy: -52.224
tors. eta vs tors. theta energy: -105.815
Dist. restrs. and SS energy: 3.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -1251.673605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.673605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.260167 (E_RNA)
where:
Base-Base interactions energy: -886.738
where: short stacking energy: -372.605
Base-Backbone interact. energy: 0.076
local terms energy: -365.723062
where:
bonds (distance) C4'-P energy: -64.650
bonds (distance) P-C4' energy: -64.288
flat angles C4'-P-C4' energy: -77.241
flat angles P-C4'-P energy: -45.907
tors. eta vs tors. theta energy: -113.637
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -1212.398721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.398721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.733878 (E_RNA)
where:
Base-Base interactions energy: -874.130
where: short stacking energy: -359.456
Base-Backbone interact. energy: -1.652
local terms energy: -336.952221
where:
bonds (distance) C4'-P energy: -59.751
bonds (distance) P-C4' energy: -68.109
flat angles C4'-P-C4' energy: -66.982
flat angles P-C4'-P energy: -40.464
tors. eta vs tors. theta energy: -101.646
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: 4
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -1135.911362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.911362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.911242 (E_RNA)
where:
Base-Base interactions energy: -798.821
where: short stacking energy: -332.575
Base-Backbone interact. energy: 1.838
local terms energy: -340.928023
where:
bonds (distance) C4'-P energy: -60.161
bonds (distance) P-C4' energy: -66.265
flat angles C4'-P-C4' energy: -69.220
flat angles P-C4'-P energy: -42.640
tors. eta vs tors. theta energy: -102.642
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -1057.518395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.518395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.728689 (E_RNA)
where:
Base-Base interactions energy: -742.695
where: short stacking energy: -316.698
Base-Backbone interact. energy: -0.200
local terms energy: -315.834381
where:
bonds (distance) C4'-P energy: -49.425
bonds (distance) P-C4' energy: -58.894
flat angles C4'-P-C4' energy: -72.314
flat angles P-C4'-P energy: -45.116
tors. eta vs tors. theta energy: -90.086
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -1034.506855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.506855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.336356 (E_RNA)
where:
Base-Base interactions energy: -735.247
where: short stacking energy: -284.454
Base-Backbone interact. energy: -0.717
local terms energy: -299.371634
where:
bonds (distance) C4'-P energy: -59.279
bonds (distance) P-C4' energy: -52.800
flat angles C4'-P-C4' energy: -60.535
flat angles P-C4'-P energy: -37.697
tors. eta vs tors. theta energy: -89.061
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: 7, replica: 6
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -964.673174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.673174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.629693 (E_RNA)
where:
Base-Base interactions energy: -691.919
where: short stacking energy: -270.516
Base-Backbone interact. energy: -0.645
local terms energy: -274.065703
where:
bonds (distance) C4'-P energy: -57.159
bonds (distance) P-C4' energy: -57.653
flat angles C4'-P-C4' energy: -57.969
flat angles P-C4'-P energy: -27.942
tors. eta vs tors. theta energy: -73.342
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -815.388865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.388865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.977948 (E_RNA)
where:
Base-Base interactions energy: -563.640
where: short stacking energy: -239.951
Base-Backbone interact. energy: 0.803
local terms energy: -266.141565
where:
bonds (distance) C4'-P energy: -54.969
bonds (distance) P-C4' energy: -48.893
flat angles C4'-P-C4' energy: -59.187
flat angles P-C4'-P energy: -36.859
tors. eta vs tors. theta energy: -66.233
Dist. restrs. and SS energy: 13.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1236.044051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.044051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.225758 (E_RNA)
where:
Base-Base interactions energy: -871.045
where: short stacking energy: -352.794
Base-Backbone interact. energy: -1.036
local terms energy: -367.145219
where:
bonds (distance) C4'-P energy: -60.415
bonds (distance) P-C4' energy: -69.407
flat angles C4'-P-C4' energy: -78.606
flat angles P-C4'-P energy: -57.942
tors. eta vs tors. theta energy: -100.774
Dist. restrs. and SS energy: 3.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -1230.174883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.174883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.362522 (E_RNA)
where:
Base-Base interactions energy: -876.138
where: short stacking energy: -372.978
Base-Backbone interact. energy: -0.399
local terms energy: -354.825675
where:
bonds (distance) C4'-P energy: -66.973
bonds (distance) P-C4' energy: -60.174
flat angles C4'-P-C4' energy: -62.461
flat angles P-C4'-P energy: -53.789
tors. eta vs tors. theta energy: -111.429
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -1203.745226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.745226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.224869 (E_RNA)
where:
Base-Base interactions energy: -857.794
where: short stacking energy: -339.691
Base-Backbone interact. energy: -1.306
local terms energy: -345.124381
where:
bonds (distance) C4'-P energy: -63.404
bonds (distance) P-C4' energy: -63.628
flat angles C4'-P-C4' energy: -79.455
flat angles P-C4'-P energy: -43.951
tors. eta vs tors. theta energy: -94.686
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: 4, replica: 4
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -1138.114288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.114288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.167645 (E_RNA)
where:
Base-Base interactions energy: -802.474
where: short stacking energy: -338.482
Base-Backbone interact. energy: -1.036
local terms energy: -335.657074
where:
bonds (distance) C4'-P energy: -51.973
bonds (distance) P-C4' energy: -72.512
flat angles C4'-P-C4' energy: -64.260
flat angles P-C4'-P energy: -46.147
tors. eta vs tors. theta energy: -100.766
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: 5, replica: 5
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -1053.680164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.680164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.115650 (E_RNA)
where:
Base-Base interactions energy: -752.052
where: short stacking energy: -318.832
Base-Backbone interact. energy: -1.025
local terms energy: -302.038395
where:
bonds (distance) C4'-P energy: -50.831
bonds (distance) P-C4' energy: -62.061
flat angles C4'-P-C4' energy: -61.118
flat angles P-C4'-P energy: -44.515
tors. eta vs tors. theta energy: -83.513
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -1007.060756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.060756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.803497 (E_RNA)
where:
Base-Base interactions energy: -717.105
where: short stacking energy: -281.520
Base-Backbone interact. energy: -0.340
local terms energy: -290.358061
where:
bonds (distance) C4'-P energy: -48.331
bonds (distance) P-C4' energy: -51.074
flat angles C4'-P-C4' energy: -63.153
flat angles P-C4'-P energy: -51.799
tors. eta vs tors. theta energy: -76.001
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: 7, replica: 6
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -951.589167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.589167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.943700 (E_RNA)
where:
Base-Base interactions energy: -668.310
where: short stacking energy: -265.883
Base-Backbone interact. energy: 2.075
local terms energy: -292.708649
where:
bonds (distance) C4'-P energy: -52.228
bonds (distance) P-C4' energy: -60.616
flat angles C4'-P-C4' energy: -67.077
flat angles P-C4'-P energy: -38.190
tors. eta vs tors. theta energy: -74.598
Dist. restrs. and SS energy: 7.355 (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: 2
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -870.776331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.776331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.095674 (E_RNA)
where:
Base-Base interactions energy: -624.263
where: short stacking energy: -252.113
Base-Backbone interact. energy: -0.427
local terms energy: -264.406530
where:
bonds (distance) C4'-P energy: -44.791
bonds (distance) P-C4' energy: -56.204
flat angles C4'-P-C4' energy: -61.055
flat angles P-C4'-P energy: -36.038
tors. eta vs tors. theta energy: -66.319
Dist. restrs. and SS energy: 18.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1239.001863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.001863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.959064 (E_RNA)
where:
Base-Base interactions energy: -888.316
where: short stacking energy: -341.408
Base-Backbone interact. energy: -1.182
local terms energy: -353.461280
where:
bonds (distance) C4'-P energy: -66.169
bonds (distance) P-C4' energy: -67.098
flat angles C4'-P-C4' energy: -72.981
flat angles P-C4'-P energy: -48.479
tors. eta vs tors. theta energy: -98.733
Dist. restrs. and SS energy: 3.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -1247.456964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.456964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.685569 (E_RNA)
where:
Base-Base interactions energy: -880.713
where: short stacking energy: -364.203
Base-Backbone interact. energy: -0.349
local terms energy: -369.176500
where:
bonds (distance) C4'-P energy: -67.741
bonds (distance) P-C4' energy: -68.516
flat angles C4'-P-C4' energy: -77.073
flat angles P-C4'-P energy: -44.610
tors. eta vs tors. theta energy: -111.237
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -1181.426987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.426987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.052309 (E_RNA)
where:
Base-Base interactions energy: -838.793
where: short stacking energy: -332.425
Base-Backbone interact. energy: -0.103
local terms energy: -343.155926
where:
bonds (distance) C4'-P energy: -66.921
bonds (distance) P-C4' energy: -55.567
flat angles C4'-P-C4' energy: -75.831
flat angles P-C4'-P energy: -50.271
tors. eta vs tors. theta energy: -94.567
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: 4, replica: 4
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -1156.648876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.648876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.474453 (E_RNA)
where:
Base-Base interactions energy: -805.335
where: short stacking energy: -333.884
Base-Backbone interact. energy: -0.444
local terms energy: -351.695309
where:
bonds (distance) C4'-P energy: -68.545
bonds (distance) P-C4' energy: -65.710
flat angles C4'-P-C4' energy: -72.815
flat angles P-C4'-P energy: -48.268
tors. eta vs tors. theta energy: -96.357
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: 5
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -1074.588899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.588899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.742571 (E_RNA)
where:
Base-Base interactions energy: -752.536
where: short stacking energy: -322.839
Base-Backbone interact. energy: 1.377
local terms energy: -324.583673
where:
bonds (distance) C4'-P energy: -59.416
bonds (distance) P-C4' energy: -40.836
flat angles C4'-P-C4' energy: -79.492
flat angles P-C4'-P energy: -52.690
tors. eta vs tors. theta energy: -92.150
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -981.073420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.073420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.785514 (E_RNA)
where:
Base-Base interactions energy: -697.417
where: short stacking energy: -275.417
Base-Backbone interact. energy: 1.955
local terms energy: -289.323557
where:
bonds (distance) C4'-P energy: -55.432
bonds (distance) P-C4' energy: -62.389
flat angles C4'-P-C4' energy: -61.931
flat angles P-C4'-P energy: -39.459
tors. eta vs tors. theta energy: -70.112
Dist. restrs. and SS energy: 3.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -976.631861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.631861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.162112 (E_RNA)
where:
Base-Base interactions energy: -699.857
where: short stacking energy: -278.032
Base-Backbone interact. energy: -0.724
local terms energy: -276.580751
where:
bonds (distance) C4'-P energy: -48.869
bonds (distance) P-C4' energy: -52.852
flat angles C4'-P-C4' energy: -67.499
flat angles P-C4'-P energy: -31.705
tors. eta vs tors. theta energy: -75.655
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: 2
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -897.487747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.487747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.404533 (E_RNA)
where:
Base-Base interactions energy: -636.730
where: short stacking energy: -270.744
Base-Backbone interact. energy: -1.392
local terms energy: -270.282453
where:
bonds (distance) C4'-P energy: -62.168
bonds (distance) P-C4' energy: -33.357
flat angles C4'-P-C4' energy: -67.794
flat angles P-C4'-P energy: -33.134
tors. eta vs tors. theta energy: -73.829
Dist. restrs. and SS energy: 10.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1254.397357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.397357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.652874 (E_RNA)
where:
Base-Base interactions energy: -884.258
where: short stacking energy: -367.575
Base-Backbone interact. energy: -0.257
local terms energy: -373.137294
where:
bonds (distance) C4'-P energy: -67.570
bonds (distance) P-C4' energy: -67.117
flat angles C4'-P-C4' energy: -80.995
flat angles P-C4'-P energy: -51.686
tors. eta vs tors. theta energy: -105.769
Dist. restrs. and SS energy: 3.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -1243.434619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.434619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.856830 (E_RNA)
where:
Base-Base interactions energy: -882.856
where: short stacking energy: -362.036
Base-Backbone interact. energy: -0.453
local terms energy: -360.686903
where:
bonds (distance) C4'-P energy: -61.854
bonds (distance) P-C4' energy: -69.366
flat angles C4'-P-C4' energy: -77.613
flat angles P-C4'-P energy: -43.968
tors. eta vs tors. theta energy: -107.885
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -1185.239544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.239544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.715457 (E_RNA)
where:
Base-Base interactions energy: -846.077
where: short stacking energy: -335.489
Base-Backbone interact. energy: -1.664
local terms energy: -338.973639
where:
bonds (distance) C4'-P energy: -57.734
bonds (distance) P-C4' energy: -53.405
flat angles C4'-P-C4' energy: -72.950
flat angles P-C4'-P energy: -53.412
tors. eta vs tors. theta energy: -101.473
Dist. restrs. and SS energy: 1.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -1116.088823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.088823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.111899 (E_RNA)
where:
Base-Base interactions energy: -788.987
where: short stacking energy: -336.450
Base-Backbone interact. energy: -0.525
local terms energy: -328.599661
where:
bonds (distance) C4'-P energy: -53.372
bonds (distance) P-C4' energy: -57.098
flat angles C4'-P-C4' energy: -67.616
flat angles P-C4'-P energy: -52.161
tors. eta vs tors. theta energy: -98.354
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -1066.937796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.937796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.707444 (E_RNA)
where:
Base-Base interactions energy: -746.070
where: short stacking energy: -310.170
Base-Backbone interact. energy: 0.010
local terms energy: -321.647090
where:
bonds (distance) C4'-P energy: -59.893
bonds (distance) P-C4' energy: -61.566
flat angles C4'-P-C4' energy: -63.596
flat angles P-C4'-P energy: -44.901
tors. eta vs tors. theta energy: -91.691
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: 6, replica: 6
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -951.178145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.178145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.287244 (E_RNA)
where:
Base-Base interactions energy: -677.677
where: short stacking energy: -257.254
Base-Backbone interact. energy: 6.626
local terms energy: -282.236338
where:
bonds (distance) C4'-P energy: -57.415
bonds (distance) P-C4' energy: -45.508
flat angles C4'-P-C4' energy: -72.362
flat angles P-C4'-P energy: -44.437
tors. eta vs tors. theta energy: -62.515
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -909.428823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.428823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.466450 (E_RNA)
where:
Base-Base interactions energy: -666.080
where: short stacking energy: -280.315
Base-Backbone interact. energy: 0.159
local terms energy: -254.544728
where:
bonds (distance) C4'-P energy: -39.456
bonds (distance) P-C4' energy: -50.906
flat angles C4'-P-C4' energy: -60.518
flat angles P-C4'-P energy: -36.048
tors. eta vs tors. theta energy: -67.616
Dist. restrs. and SS energy: 11.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -968.908322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.908322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.977197 (E_RNA)
where:
Base-Base interactions energy: -693.690
where: short stacking energy: -271.350
Base-Backbone interact. energy: -0.714
local terms energy: -275.573666
where:
bonds (distance) C4'-P energy: -51.375
bonds (distance) P-C4' energy: -52.288
flat angles C4'-P-C4' energy: -62.038
flat angles P-C4'-P energy: -41.311
tors. eta vs tors. theta energy: -68.561
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: 293
Temperature: 0.900000
Total energy: -1254.977112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.977112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.576353 (E_RNA)
where:
Base-Base interactions energy: -861.810
where: short stacking energy: -353.142
Base-Backbone interact. energy: -0.421
local terms energy: -396.345368
where:
bonds (distance) C4'-P energy: -74.592
bonds (distance) P-C4' energy: -71.451
flat angles C4'-P-C4' energy: -82.095
flat angles P-C4'-P energy: -59.380
tors. eta vs tors. theta energy: -108.828
Dist. restrs. and SS energy: 3.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -1237.739874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.739874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.497748 (E_RNA)
where:
Base-Base interactions energy: -880.052
where: short stacking energy: -371.062
Base-Backbone interact. energy: -0.465
local terms energy: -357.981029
where:
bonds (distance) C4'-P energy: -63.964
bonds (distance) P-C4' energy: -62.839
flat angles C4'-P-C4' energy: -74.716
flat angles P-C4'-P energy: -50.598
tors. eta vs tors. theta energy: -105.864
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -1219.604184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.604184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.470839 (E_RNA)
where:
Base-Base interactions energy: -893.807
where: short stacking energy: -348.408
Base-Backbone interact. energy: -0.598
local terms energy: -326.065499
where:
bonds (distance) C4'-P energy: -48.156
bonds (distance) P-C4' energy: -63.258
flat angles C4'-P-C4' energy: -69.550
flat angles P-C4'-P energy: -45.721
tors. eta vs tors. theta energy: -99.381
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: 4, replica: 4
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -1125.868179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.868179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.667901 (E_RNA)
where:
Base-Base interactions energy: -814.203
where: short stacking energy: -328.761
Base-Backbone interact. energy: -0.609
local terms energy: -314.855974
where:
bonds (distance) C4'-P energy: -64.887
bonds (distance) P-C4' energy: -51.366
flat angles C4'-P-C4' energy: -65.762
flat angles P-C4'-P energy: -42.811
tors. eta vs tors. theta energy: -90.030
Dist. restrs. and SS energy: 3.800 (S_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: 293
Temperature: 1.157143
Total energy: -1053.789911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.789911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.713825 (E_RNA)
where:
Base-Base interactions energy: -762.514
where: short stacking energy: -299.501
Base-Backbone interact. energy: -0.735
local terms energy: -292.464341
where:
bonds (distance) C4'-P energy: -43.335
bonds (distance) P-C4' energy: -50.364
flat angles C4'-P-C4' energy: -65.284
flat angles P-C4'-P energy: -46.005
tors. eta vs tors. theta energy: -87.477
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -965.646870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.646870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.046413 (E_RNA)
where:
Base-Base interactions energy: -675.621
where: short stacking energy: -265.937
Base-Backbone interact. energy: 2.789
local terms energy: -297.214367
where:
bonds (distance) C4'-P energy: -51.040
bonds (distance) P-C4' energy: -62.683
flat angles C4'-P-C4' energy: -62.599
flat angles P-C4'-P energy: -44.516
tors. eta vs tors. theta energy: -76.376
Dist. restrs. and SS energy: 4.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -887.715593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.715593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.951837 (E_RNA)
where:
Base-Base interactions energy: -613.751
where: short stacking energy: -260.874
Base-Backbone interact. energy: -0.731
local terms energy: -287.469422
where:
bonds (distance) C4'-P energy: -59.117
bonds (distance) P-C4' energy: -53.634
flat angles C4'-P-C4' energy: -65.227
flat angles P-C4'-P energy: -39.103
tors. eta vs tors. theta energy: -70.389
Dist. restrs. and SS energy: 14.236 (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: 3
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -1007.456171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.456171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.983187 (E_RNA)
where:
Base-Base interactions energy: -719.251
where: short stacking energy: -285.095
Base-Backbone interact. energy: -0.344
local terms energy: -289.387642
where:
bonds (distance) C4'-P energy: -45.306
bonds (distance) P-C4' energy: -58.008
flat angles C4'-P-C4' energy: -70.172
flat angles P-C4'-P energy: -37.669
tors. eta vs tors. theta energy: -78.233
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: 1, replica: 8
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -1252.864733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.864733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.833644 (E_RNA)
where:
Base-Base interactions energy: -892.767
where: short stacking energy: -363.756
Base-Backbone interact. energy: -0.153
local terms energy: -363.913923
where:
bonds (distance) C4'-P energy: -74.985
bonds (distance) P-C4' energy: -60.728
flat angles C4'-P-C4' energy: -74.422
flat angles P-C4'-P energy: -55.155
tors. eta vs tors. theta energy: -98.625
Dist. restrs. and SS energy: 3.969 (S_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: 294
Temperature: 0.964286
Total energy: -1238.027335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.027335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.734622 (E_RNA)
where:
Base-Base interactions energy: -881.203
where: short stacking energy: -367.798
Base-Backbone interact. energy: -0.954
local terms energy: -357.577329
where:
bonds (distance) C4'-P energy: -68.892
bonds (distance) P-C4' energy: -60.033
flat angles C4'-P-C4' energy: -71.367
flat angles P-C4'-P energy: -51.075
tors. eta vs tors. theta energy: -106.210
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -1216.023602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.023602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.316933 (E_RNA)
where:
Base-Base interactions energy: -862.095
where: short stacking energy: -334.163
Base-Backbone interact. energy: -1.340
local terms energy: -353.882209
where:
bonds (distance) C4'-P energy: -71.202
bonds (distance) P-C4' energy: -53.980
flat angles C4'-P-C4' energy: -71.410
flat angles P-C4'-P energy: -53.636
tors. eta vs tors. theta energy: -103.654
Dist. restrs. and SS energy: 1.293 (S_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: 294
Temperature: 1.092857
Total energy: -1143.618619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.618619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.923809 (E_RNA)
where:
Base-Base interactions energy: -795.945
where: short stacking energy: -330.110
Base-Backbone interact. energy: -0.844
local terms energy: -349.134358
where:
bonds (distance) C4'-P energy: -63.786
bonds (distance) P-C4' energy: -57.779
flat angles C4'-P-C4' energy: -67.909
flat angles P-C4'-P energy: -56.339
tors. eta vs tors. theta energy: -103.320
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -1074.403658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.403658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.776225 (E_RNA)
where:
Base-Base interactions energy: -763.160
where: short stacking energy: -305.536
Base-Backbone interact. energy: -1.060
local terms energy: -311.555973
where:
bonds (distance) C4'-P energy: -61.321
bonds (distance) P-C4' energy: -61.349
flat angles C4'-P-C4' energy: -55.810
flat angles P-C4'-P energy: -45.457
tors. eta vs tors. theta energy: -87.620
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -974.849477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.849477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.585396 (E_RNA)
where:
Base-Base interactions energy: -683.465
where: short stacking energy: -278.348
Base-Backbone interact. energy: 7.090
local terms energy: -303.210789
where:
bonds (distance) C4'-P energy: -53.530
bonds (distance) P-C4' energy: -71.158
flat angles C4'-P-C4' energy: -60.375
flat angles P-C4'-P energy: -51.016
tors. eta vs tors. theta energy: -67.131
Dist. restrs. and SS energy: 4.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -995.839986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.839986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.651948 (E_RNA)
where:
Base-Base interactions energy: -675.557
where: short stacking energy: -274.273
Base-Backbone interact. energy: -1.948
local terms energy: -320.146723
where:
bonds (distance) C4'-P energy: -56.212
bonds (distance) P-C4' energy: -65.923
flat angles C4'-P-C4' energy: -60.247
flat angles P-C4'-P energy: -49.274
tors. eta vs tors. theta energy: -88.491
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -853.695347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.695347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.140629 (E_RNA)
where:
Base-Base interactions energy: -616.245
where: short stacking energy: -253.632
Base-Backbone interact. energy: -1.490
local terms energy: -250.405383
where:
bonds (distance) C4'-P energy: -38.804
bonds (distance) P-C4' energy: -57.998
flat angles C4'-P-C4' energy: -57.699
flat angles P-C4'-P energy: -28.358
tors. eta vs tors. theta energy: -67.545
Dist. restrs. and SS energy: 14.445 (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: 8
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1242.584107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.584107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.762096 (E_RNA)
where:
Base-Base interactions energy: -875.103
where: short stacking energy: -355.127
Base-Backbone interact. energy: -1.907
local terms energy: -369.752341
where:
bonds (distance) C4'-P energy: -70.577
bonds (distance) P-C4' energy: -62.910
flat angles C4'-P-C4' energy: -78.369
flat angles P-C4'-P energy: -52.890
tors. eta vs tors. theta energy: -105.006
Dist. restrs. and SS energy: 4.178 (S_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: 295
Temperature: 0.964286
Total energy: -1247.174989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.174989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.002281 (E_RNA)
where:
Base-Base interactions energy: -878.464
where: short stacking energy: -359.932
Base-Backbone interact. energy: -0.792
local terms energy: -368.746445
where:
bonds (distance) C4'-P energy: -68.387
bonds (distance) P-C4' energy: -60.659
flat angles C4'-P-C4' energy: -76.578
flat angles P-C4'-P energy: -53.947
tors. eta vs tors. theta energy: -109.176
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: 3, replica: 7
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -1206.186606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.186606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.273324 (E_RNA)
where:
Base-Base interactions energy: -855.133
where: short stacking energy: -328.094
Base-Backbone interact. energy: 1.355
local terms energy: -353.494414
where:
bonds (distance) C4'-P energy: -63.384
bonds (distance) P-C4' energy: -56.225
flat angles C4'-P-C4' energy: -80.099
flat angles P-C4'-P energy: -53.251
tors. eta vs tors. theta energy: -100.536
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -1107.703531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.703531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.281209 (E_RNA)
where:
Base-Base interactions energy: -772.759
where: short stacking energy: -319.956
Base-Backbone interact. energy: -1.504
local terms energy: -335.018261
where:
bonds (distance) C4'-P energy: -63.902
bonds (distance) P-C4' energy: -53.593
flat angles C4'-P-C4' energy: -70.857
flat angles P-C4'-P energy: -50.582
tors. eta vs tors. theta energy: -96.084
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -1110.037516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.037516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.125619 (E_RNA)
where:
Base-Base interactions energy: -800.767
where: short stacking energy: -329.427
Base-Backbone interact. energy: -0.571
local terms energy: -309.787718
where:
bonds (distance) C4'-P energy: -48.744
bonds (distance) P-C4' energy: -56.289
flat angles C4'-P-C4' energy: -70.186
flat angles P-C4'-P energy: -37.507
tors. eta vs tors. theta energy: -97.062
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: 6, replica: 3
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -1027.087215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.087215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.392467 (E_RNA)
where:
Base-Base interactions energy: -722.761
where: short stacking energy: -292.426
Base-Backbone interact. energy: -0.380
local terms energy: -305.251578
where:
bonds (distance) C4'-P energy: -51.363
bonds (distance) P-C4' energy: -61.341
flat angles C4'-P-C4' energy: -64.275
flat angles P-C4'-P energy: -41.615
tors. eta vs tors. theta energy: -86.657
Dist. restrs. and SS energy: 1.305 (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: 295
Temperature: 1.285714
Total energy: -927.703741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.703741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.380429 (E_RNA)
where:
Base-Base interactions energy: -634.504
where: short stacking energy: -241.836
Base-Backbone interact. energy: -3.572
local terms energy: -294.303885
where:
bonds (distance) C4'-P energy: -57.813
bonds (distance) P-C4' energy: -59.571
flat angles C4'-P-C4' energy: -68.191
flat angles P-C4'-P energy: -46.327
tors. eta vs tors. theta energy: -62.402
Dist. restrs. and SS energy: 4.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -859.468758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.468758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.006820 (E_RNA)
where:
Base-Base interactions energy: -632.833
where: short stacking energy: -256.006
Base-Backbone interact. energy: -0.563
local terms energy: -236.609885
where:
bonds (distance) C4'-P energy: -50.027
bonds (distance) P-C4' energy: -40.682
flat angles C4'-P-C4' energy: -49.613
flat angles P-C4'-P energy: -30.327
tors. eta vs tors. theta energy: -65.961
Dist. restrs. and SS energy: 10.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1258.865223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.865223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.978716 (E_RNA)
where:
Base-Base interactions energy: -878.538
where: short stacking energy: -356.462
Base-Backbone interact. energy: -1.721
local terms energy: -381.720478
where:
bonds (distance) C4'-P energy: -58.350
bonds (distance) P-C4' energy: -72.303
flat angles C4'-P-C4' energy: -85.408
flat angles P-C4'-P energy: -57.492
tors. eta vs tors. theta energy: -108.168
Dist. restrs. and SS energy: 3.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -1252.496703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.496703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.081294 (E_RNA)
where:
Base-Base interactions energy: -891.611
where: short stacking energy: -366.493
Base-Backbone interact. energy: -2.098
local terms energy: -359.371961
where:
bonds (distance) C4'-P energy: -52.068
bonds (distance) P-C4' energy: -67.153
flat angles C4'-P-C4' energy: -78.699
flat angles P-C4'-P energy: -56.044
tors. eta vs tors. theta energy: -105.408
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: 3, replica: 7
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -1226.630939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.630939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.329784 (E_RNA)
where:
Base-Base interactions energy: -878.629
where: short stacking energy: -358.599
Base-Backbone interact. energy: -0.419
local terms energy: -348.282154
where:
bonds (distance) C4'-P energy: -57.487
bonds (distance) P-C4' energy: -63.733
flat angles C4'-P-C4' energy: -70.778
flat angles P-C4'-P energy: -52.925
tors. eta vs tors. theta energy: -103.358
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: 5
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -1102.465921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.465921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.228975 (E_RNA)
where:
Base-Base interactions energy: -781.150
where: short stacking energy: -326.254
Base-Backbone interact. energy: -1.160
local terms energy: -321.918687
where:
bonds (distance) C4'-P energy: -53.129
bonds (distance) P-C4' energy: -59.081
flat angles C4'-P-C4' energy: -66.503
flat angles P-C4'-P energy: -45.473
tors. eta vs tors. theta energy: -97.732
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -1125.071071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.071071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.021550 (E_RNA)
where:
Base-Base interactions energy: -796.319
where: short stacking energy: -338.944
Base-Backbone interact. energy: -0.684
local terms energy: -329.017924
where:
bonds (distance) C4'-P energy: -54.586
bonds (distance) P-C4' energy: -52.726
flat angles C4'-P-C4' energy: -72.188
flat angles P-C4'-P energy: -50.797
tors. eta vs tors. theta energy: -98.720
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: 6, replica: 3
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -1008.959317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.959317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.248760 (E_RNA)
where:
Base-Base interactions energy: -715.574
where: short stacking energy: -293.877
Base-Backbone interact. energy: -0.365
local terms energy: -294.309867
where:
bonds (distance) C4'-P energy: -62.646
bonds (distance) P-C4' energy: -43.601
flat angles C4'-P-C4' energy: -66.296
flat angles P-C4'-P energy: -42.723
tors. eta vs tors. theta energy: -79.044
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: 7, replica: 6
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -921.957178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.957178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.287659 (E_RNA)
where:
Base-Base interactions energy: -664.994
where: short stacking energy: -259.876
Base-Backbone interact. energy: -0.315
local terms energy: -259.978724
where:
bonds (distance) C4'-P energy: -56.581
bonds (distance) P-C4' energy: -49.851
flat angles C4'-P-C4' energy: -58.694
flat angles P-C4'-P energy: -29.288
tors. eta vs tors. theta energy: -65.565
Dist. restrs. and SS energy: 3.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -804.860226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.860226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.414800 (E_RNA)
where:
Base-Base interactions energy: -570.899
where: short stacking energy: -216.333
Base-Backbone interact. energy: -1.561
local terms energy: -245.954443
where:
bonds (distance) C4'-P energy: -51.523
bonds (distance) P-C4' energy: -59.751
flat angles C4'-P-C4' energy: -51.079
flat angles P-C4'-P energy: -32.294
tors. eta vs tors. theta energy: -51.307
Dist. restrs. and SS energy: 13.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1254.006903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.006903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.354066 (E_RNA)
where:
Base-Base interactions energy: -879.660
where: short stacking energy: -351.747
Base-Backbone interact. energy: -0.566
local terms energy: -377.127904
where:
bonds (distance) C4'-P energy: -76.404
bonds (distance) P-C4' energy: -71.508
flat angles C4'-P-C4' energy: -76.570
flat angles P-C4'-P energy: -50.760
tors. eta vs tors. theta energy: -101.885
Dist. restrs. and SS energy: 3.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -1254.076988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.076988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.817173 (E_RNA)
where:
Base-Base interactions energy: -881.525
where: short stacking energy: -361.215
Base-Backbone interact. energy: -0.855
local terms energy: -372.437024
where:
bonds (distance) C4'-P energy: -63.240
bonds (distance) P-C4' energy: -69.060
flat angles C4'-P-C4' energy: -75.476
flat angles P-C4'-P energy: -52.547
tors. eta vs tors. theta energy: -112.114
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: 3, replica: 7
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -1229.787757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.787757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.471586 (E_RNA)
where:
Base-Base interactions energy: -879.023
where: short stacking energy: -336.389
Base-Backbone interact. energy: -1.414
local terms energy: -350.034017
where:
bonds (distance) C4'-P energy: -62.053
bonds (distance) P-C4' energy: -55.815
flat angles C4'-P-C4' energy: -73.950
flat angles P-C4'-P energy: -56.318
tors. eta vs tors. theta energy: -101.898
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: 4, replica: 5
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -1100.305375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.305375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.265018 (E_RNA)
where:
Base-Base interactions energy: -771.590
where: short stacking energy: -311.610
Base-Backbone interact. energy: -0.905
local terms energy: -328.770554
where:
bonds (distance) C4'-P energy: -53.488
bonds (distance) P-C4' energy: -58.273
flat angles C4'-P-C4' energy: -73.169
flat angles P-C4'-P energy: -55.840
tors. eta vs tors. theta energy: -88.002
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: 5, replica: 4
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -1124.405556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.405556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.116256 (E_RNA)
where:
Base-Base interactions energy: -794.992
where: short stacking energy: -322.204
Base-Backbone interact. energy: 0.667
local terms energy: -331.790394
where:
bonds (distance) C4'-P energy: -49.991
bonds (distance) P-C4' energy: -68.945
flat angles C4'-P-C4' energy: -67.759
flat angles P-C4'-P energy: -48.689
tors. eta vs tors. theta energy: -96.406
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -1002.185125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.185125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.323703 (E_RNA)
where:
Base-Base interactions energy: -714.473
where: short stacking energy: -302.237
Base-Backbone interact. energy: -0.417
local terms energy: -288.433428
where:
bonds (distance) C4'-P energy: -48.101
bonds (distance) P-C4' energy: -60.447
flat angles C4'-P-C4' energy: -58.393
flat angles P-C4'-P energy: -44.923
tors. eta vs tors. theta energy: -76.569
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: 7, replica: 6
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -955.400508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.400508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.790313 (E_RNA)
where:
Base-Base interactions energy: -678.068
where: short stacking energy: -278.991
Base-Backbone interact. energy: 0.819
local terms energy: -282.541690
where:
bonds (distance) C4'-P energy: -44.777
bonds (distance) P-C4' energy: -57.470
flat angles C4'-P-C4' energy: -71.446
flat angles P-C4'-P energy: -40.763
tors. eta vs tors. theta energy: -68.086
Dist. restrs. and SS energy: 4.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -856.731326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.731326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.979507 (E_RNA)
where:
Base-Base interactions energy: -617.867
where: short stacking energy: -243.538
Base-Backbone interact. energy: -0.646
local terms energy: -255.466428
where:
bonds (distance) C4'-P energy: -46.952
bonds (distance) P-C4' energy: -53.145
flat angles C4'-P-C4' energy: -53.833
flat angles P-C4'-P energy: -36.077
tors. eta vs tors. theta energy: -65.459
Dist. restrs. and SS energy: 17.248 (S_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: 298
Temperature: 0.900000
Total energy: -1278.141166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.141166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.141201 (E_RNA)
where:
Base-Base interactions energy: -889.650
where: short stacking energy: -376.513
Base-Backbone interact. energy: -0.880
local terms energy: -388.611210
where:
bonds (distance) C4'-P energy: -71.145
bonds (distance) P-C4' energy: -76.554
flat angles C4'-P-C4' energy: -81.659
flat angles P-C4'-P energy: -48.665
tors. eta vs tors. theta energy: -110.588
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -1212.130295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.130295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.612157 (E_RNA)
where:
Base-Base interactions energy: -858.058
where: short stacking energy: -350.250
Base-Backbone interact. energy: -0.903
local terms energy: -356.651149
where:
bonds (distance) C4'-P energy: -61.741
bonds (distance) P-C4' energy: -66.824
flat angles C4'-P-C4' energy: -76.968
flat angles P-C4'-P energy: -50.468
tors. eta vs tors. theta energy: -100.650
Dist. restrs. and SS energy: 3.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -1236.853745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.853745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.865240 (E_RNA)
where:
Base-Base interactions energy: -879.333
where: short stacking energy: -348.668
Base-Backbone interact. energy: 0.362
local terms energy: -358.894923
where:
bonds (distance) C4'-P energy: -66.284
bonds (distance) P-C4' energy: -63.361
flat angles C4'-P-C4' energy: -77.472
flat angles P-C4'-P energy: -49.908
tors. eta vs tors. theta energy: -101.871
Dist. restrs. and SS energy: 1.011 (S_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: 298
Temperature: 1.092857
Total energy: -1126.857635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.857635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.092612 (E_RNA)
where:
Base-Base interactions energy: -794.811
where: short stacking energy: -344.252
Base-Backbone interact. energy: 0.123
local terms energy: -332.404829
where:
bonds (distance) C4'-P energy: -61.628
bonds (distance) P-C4' energy: -54.519
flat angles C4'-P-C4' energy: -68.050
flat angles P-C4'-P energy: -50.729
tors. eta vs tors. theta energy: -97.479
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: 4
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -1105.802870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.802870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.441461 (E_RNA)
where:
Base-Base interactions energy: -796.164
where: short stacking energy: -326.982
Base-Backbone interact. energy: -0.327
local terms energy: -309.950916
where:
bonds (distance) C4'-P energy: -46.254
bonds (distance) P-C4' energy: -63.715
flat angles C4'-P-C4' energy: -63.813
flat angles P-C4'-P energy: -41.445
tors. eta vs tors. theta energy: -94.724
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: 6, replica: 3
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -1014.111878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.111878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.082123 (E_RNA)
where:
Base-Base interactions energy: -711.544
where: short stacking energy: -280.677
Base-Backbone interact. energy: -1.922
local terms energy: -301.615393
where:
bonds (distance) C4'-P energy: -61.248
bonds (distance) P-C4' energy: -59.115
flat angles C4'-P-C4' energy: -61.376
flat angles P-C4'-P energy: -41.764
tors. eta vs tors. theta energy: -78.112
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -930.962600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.962600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.684254 (E_RNA)
where:
Base-Base interactions energy: -637.701
where: short stacking energy: -255.510
Base-Backbone interact. energy: -1.202
local terms energy: -298.781139
where:
bonds (distance) C4'-P energy: -56.049
bonds (distance) P-C4' energy: -55.882
flat angles C4'-P-C4' energy: -67.194
flat angles P-C4'-P energy: -46.304
tors. eta vs tors. theta energy: -73.352
Dist. restrs. and SS energy: 6.722 (S_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: 298
Temperature: 1.350000
Total energy: -848.547874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.547874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.929205 (E_RNA)
where:
Base-Base interactions energy: -609.043
where: short stacking energy: -238.135
Base-Backbone interact. energy: 0.228
local terms energy: -251.114569
where:
bonds (distance) C4'-P energy: -53.205
bonds (distance) P-C4' energy: -64.513
flat angles C4'-P-C4' energy: -55.162
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -53.930
Dist. restrs. and SS energy: 11.381 (S_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: 299
Temperature: 0.900000
Total energy: -1288.157858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.157858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.484170 (E_RNA)
where:
Base-Base interactions energy: -912.255
where: short stacking energy: -378.799
Base-Backbone interact. energy: -1.011
local terms energy: -375.218286
where:
bonds (distance) C4'-P energy: -62.457
bonds (distance) P-C4' energy: -66.688
flat angles C4'-P-C4' energy: -75.003
flat angles P-C4'-P energy: -60.637
tors. eta vs tors. theta energy: -110.433
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: 2, replica: 8
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -1221.537000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.537000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.430233 (E_RNA)
where:
Base-Base interactions energy: -863.569
where: short stacking energy: -356.904
Base-Backbone interact. energy: -0.621
local terms energy: -361.239631
where:
bonds (distance) C4'-P energy: -62.653
bonds (distance) P-C4' energy: -71.275
flat angles C4'-P-C4' energy: -74.135
flat angles P-C4'-P energy: -51.272
tors. eta vs tors. theta energy: -101.904
Dist. restrs. and SS energy: 3.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -1213.413983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.413983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.249020 (E_RNA)
where:
Base-Base interactions energy: -855.280
where: short stacking energy: -336.502
Base-Backbone interact. energy: -1.820
local terms energy: -357.148890
where:
bonds (distance) C4'-P energy: -59.956
bonds (distance) P-C4' energy: -63.357
flat angles C4'-P-C4' energy: -71.331
flat angles P-C4'-P energy: -61.474
tors. eta vs tors. theta energy: -101.030
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: 4, replica: 5
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -1093.910502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.910502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.045099 (E_RNA)
where:
Base-Base interactions energy: -778.070
where: short stacking energy: -322.350
Base-Backbone interact. energy: -0.290
local terms energy: -316.684772
where:
bonds (distance) C4'-P energy: -58.465
bonds (distance) P-C4' energy: -55.454
flat angles C4'-P-C4' energy: -60.095
flat angles P-C4'-P energy: -41.778
tors. eta vs tors. theta energy: -100.893
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: 5, replica: 4
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -1094.817994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.817994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.634264 (E_RNA)
where:
Base-Base interactions energy: -766.391
where: short stacking energy: -305.889
Base-Backbone interact. energy: -2.214
local terms energy: -327.029524
where:
bonds (distance) C4'-P energy: -52.790
bonds (distance) P-C4' energy: -72.428
flat angles C4'-P-C4' energy: -68.328
flat angles P-C4'-P energy: -39.910
tors. eta vs tors. theta energy: -93.573
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: 3
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -1007.338622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.338622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.503141 (E_RNA)
where:
Base-Base interactions energy: -707.905
where: short stacking energy: -305.166
Base-Backbone interact. energy: -0.347
local terms energy: -300.251185
where:
bonds (distance) C4'-P energy: -55.063
bonds (distance) P-C4' energy: -61.021
flat angles C4'-P-C4' energy: -58.406
flat angles P-C4'-P energy: -46.529
tors. eta vs tors. theta energy: -79.232
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -928.767101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.767101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.014610 (E_RNA)
where:
Base-Base interactions energy: -670.589
where: short stacking energy: -270.669
Base-Backbone interact. energy: 2.277
local terms energy: -264.701749
where:
bonds (distance) C4'-P energy: -49.192
bonds (distance) P-C4' energy: -42.783
flat angles C4'-P-C4' energy: -60.591
flat angles P-C4'-P energy: -42.212
tors. eta vs tors. theta energy: -69.924
Dist. restrs. and SS energy: 4.248 (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: 2
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -806.200053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.200053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.187307 (E_RNA)
where:
Base-Base interactions energy: -574.105
where: short stacking energy: -223.429
Base-Backbone interact. energy: -1.008
local terms energy: -249.074299
where:
bonds (distance) C4'-P energy: -49.694
bonds (distance) P-C4' energy: -50.874
flat angles C4'-P-C4' energy: -66.549
flat angles P-C4'-P energy: -37.553
tors. eta vs tors. theta energy: -44.404
Dist. restrs. and SS energy: 17.987 (S_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: 300
Temperature: 0.900000
Total energy: -1305.741579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.741579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.004320 (E_RNA)
where:
Base-Base interactions energy: -911.631
where: short stacking energy: -377.560
Base-Backbone interact. energy: -0.911
local terms energy: -393.462249
where:
bonds (distance) C4'-P energy: -63.502
bonds (distance) P-C4' energy: -67.583
flat angles C4'-P-C4' energy: -83.349
flat angles P-C4'-P energy: -64.459
tors. eta vs tors. theta energy: -114.568
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: 8
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -1209.579213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.579213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.712396 (E_RNA)
where:
Base-Base interactions energy: -845.408
where: short stacking energy: -338.076
Base-Backbone interact. energy: -1.670
local terms energy: -365.634183
where:
bonds (distance) C4'-P energy: -66.697
bonds (distance) P-C4' energy: -69.336
flat angles C4'-P-C4' energy: -71.141
flat angles P-C4'-P energy: -55.507
tors. eta vs tors. theta energy: -102.954
Dist. restrs. and SS energy: 3.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -1239.955867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.955867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.712037 (E_RNA)
where:
Base-Base interactions energy: -888.745
where: short stacking energy: -354.397
Base-Backbone interact. energy: -1.267
local terms energy: -351.699818
where:
bonds (distance) C4'-P energy: -52.752
bonds (distance) P-C4' energy: -72.975
flat angles C4'-P-C4' energy: -72.027
flat angles P-C4'-P energy: -50.671
tors. eta vs tors. theta energy: -103.274
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -1135.393254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.393254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.793177 (E_RNA)
where:
Base-Base interactions energy: -807.797
where: short stacking energy: -344.145
Base-Backbone interact. energy: -0.839
local terms energy: -328.157248
where:
bonds (distance) C4'-P energy: -49.169
bonds (distance) P-C4' energy: -59.357
flat angles C4'-P-C4' energy: -72.791
flat angles P-C4'-P energy: -49.208
tors. eta vs tors. theta energy: -97.633
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -1099.804853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.804853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.256133 (E_RNA)
where:
Base-Base interactions energy: -775.971
where: short stacking energy: -324.143
Base-Backbone interact. energy: -1.280
local terms energy: -324.004900
where:
bonds (distance) C4'-P energy: -46.978
bonds (distance) P-C4' energy: -63.472
flat angles C4'-P-C4' energy: -66.163
flat angles P-C4'-P energy: -50.590
tors. eta vs tors. theta energy: -96.803
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -1035.168879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.168879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.324408 (E_RNA)
where:
Base-Base interactions energy: -721.447
where: short stacking energy: -308.513
Base-Backbone interact. energy: 2.109
local terms energy: -317.986262
where:
bonds (distance) C4'-P energy: -58.592
bonds (distance) P-C4' energy: -59.481
flat angles C4'-P-C4' energy: -70.307
flat angles P-C4'-P energy: -48.167
tors. eta vs tors. theta energy: -81.439
Dist. restrs. and SS energy: 2.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -992.051805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.051805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.102499 (E_RNA)
where:
Base-Base interactions energy: -715.086
where: short stacking energy: -297.768
Base-Backbone interact. energy: 2.878
local terms energy: -281.894198
where:
bonds (distance) C4'-P energy: -42.557
bonds (distance) P-C4' energy: -60.469
flat angles C4'-P-C4' energy: -68.267
flat angles P-C4'-P energy: -35.108
tors. eta vs tors. theta energy: -75.493
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -817.622259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.622259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.253349 (E_RNA)
where:
Base-Base interactions energy: -600.473
where: short stacking energy: -233.948
Base-Backbone interact. energy: 6.637
local terms energy: -228.417932
where:
bonds (distance) C4'-P energy: -43.726
bonds (distance) P-C4' energy: -35.670
flat angles C4'-P-C4' energy: -57.688
flat angles P-C4'-P energy: -38.084
tors. eta vs tors. theta energy: -53.250
Dist. restrs. and SS energy: 4.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1282.984311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.984311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.793147 (E_RNA)
where:
Base-Base interactions energy: -902.889
where: short stacking energy: -377.086
Base-Backbone interact. energy: -1.367
local terms energy: -379.536552
where:
bonds (distance) C4'-P energy: -66.402
bonds (distance) P-C4' energy: -67.729
flat angles C4'-P-C4' energy: -74.246
flat angles P-C4'-P energy: -56.773
tors. eta vs tors. theta energy: -114.386
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: 2, replica: 7
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -1252.022752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.022752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.862898 (E_RNA)
where:
Base-Base interactions energy: -912.641
where: short stacking energy: -374.033
Base-Backbone interact. energy: 0.205
local terms energy: -340.427638
where:
bonds (distance) C4'-P energy: -63.499
bonds (distance) P-C4' energy: -56.184
flat angles C4'-P-C4' energy: -68.167
flat angles P-C4'-P energy: -49.838
tors. eta vs tors. theta energy: -102.740
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: 3, replica: 8
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -1201.323680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.323680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.569270 (E_RNA)
where:
Base-Base interactions energy: -840.640
where: short stacking energy: -341.144
Base-Backbone interact. energy: -0.584
local terms energy: -362.345570
where:
bonds (distance) C4'-P energy: -61.830
bonds (distance) P-C4' energy: -72.148
flat angles C4'-P-C4' energy: -77.742
flat angles P-C4'-P energy: -47.952
tors. eta vs tors. theta energy: -102.674
Dist. restrs. and SS energy: 2.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -1104.726251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.726251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.808960 (E_RNA)
where:
Base-Base interactions energy: -764.647
where: short stacking energy: -320.342
Base-Backbone interact. energy: -1.125
local terms energy: -340.036920
where:
bonds (distance) C4'-P energy: -61.239
bonds (distance) P-C4' energy: -62.695
flat angles C4'-P-C4' energy: -70.389
flat angles P-C4'-P energy: -48.640
tors. eta vs tors. theta energy: -97.074
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: 5, replica: 4
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -1108.386208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.386208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.881865 (E_RNA)
where:
Base-Base interactions energy: -770.791
where: short stacking energy: -328.101
Base-Backbone interact. energy: -0.207
local terms energy: -338.883017
where:
bonds (distance) C4'-P energy: -47.821
bonds (distance) P-C4' energy: -64.773
flat angles C4'-P-C4' energy: -74.830
flat angles P-C4'-P energy: -48.577
tors. eta vs tors. theta energy: -102.882
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -1048.119042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.119042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.009961 (E_RNA)
where:
Base-Base interactions energy: -743.618
where: short stacking energy: -299.272
Base-Backbone interact. energy: 1.913
local terms energy: -307.304708
where:
bonds (distance) C4'-P energy: -52.554
bonds (distance) P-C4' energy: -59.166
flat angles C4'-P-C4' energy: -59.763
flat angles P-C4'-P energy: -45.762
tors. eta vs tors. theta energy: -90.061
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -954.814540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.814540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.613108 (E_RNA)
where:
Base-Base interactions energy: -691.180
where: short stacking energy: -263.561
Base-Backbone interact. energy: -0.859
local terms energy: -264.574360
where:
bonds (distance) C4'-P energy: -48.873
bonds (distance) P-C4' energy: -53.007
flat angles C4'-P-C4' energy: -64.410
flat angles P-C4'-P energy: -36.051
tors. eta vs tors. theta energy: -62.234
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -818.404251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.404251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.079876 (E_RNA)
where:
Base-Base interactions energy: -592.240
where: short stacking energy: -217.727
Base-Backbone interact. energy: -0.440
local terms energy: -239.399993
where:
bonds (distance) C4'-P energy: -41.742
bonds (distance) P-C4' energy: -59.276
flat angles C4'-P-C4' energy: -58.306
flat angles P-C4'-P energy: -29.224
tors. eta vs tors. theta energy: -50.851
Dist. restrs. and SS energy: 13.676 (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: 7
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1271.022663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.022663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.973857 (E_RNA)
where:
Base-Base interactions energy: -890.085
where: short stacking energy: -359.534
Base-Backbone interact. energy: 0.092
local terms energy: -381.979986
where:
bonds (distance) C4'-P energy: -69.442
bonds (distance) P-C4' energy: -70.440
flat angles C4'-P-C4' energy: -79.993
flat angles P-C4'-P energy: -58.417
tors. eta vs tors. theta energy: -103.687
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: 2, replica: 1
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -1270.751004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.751004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.744050 (E_RNA)
where:
Base-Base interactions energy: -886.139
where: short stacking energy: -363.464
Base-Backbone interact. energy: 0.846
local terms energy: -386.451109
where:
bonds (distance) C4'-P energy: -69.527
bonds (distance) P-C4' energy: -71.051
flat angles C4'-P-C4' energy: -81.470
flat angles P-C4'-P energy: -54.621
tors. eta vs tors. theta energy: -109.783
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -1201.454977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.454977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.237686 (E_RNA)
where:
Base-Base interactions energy: -849.275
where: short stacking energy: -350.357
Base-Backbone interact. energy: 0.356
local terms energy: -355.318434
where:
bonds (distance) C4'-P energy: -63.801
bonds (distance) P-C4' energy: -67.836
flat angles C4'-P-C4' energy: -71.979
flat angles P-C4'-P energy: -41.323
tors. eta vs tors. theta energy: -110.379
Dist. restrs. and SS energy: 2.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -1096.427643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.427643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.674324 (E_RNA)
where:
Base-Base interactions energy: -756.273
where: short stacking energy: -303.797
Base-Backbone interact. energy: -0.498
local terms energy: -339.903016
where:
bonds (distance) C4'-P energy: -60.353
bonds (distance) P-C4' energy: -58.593
flat angles C4'-P-C4' energy: -73.379
flat angles P-C4'-P energy: -52.763
tors. eta vs tors. theta energy: -94.816
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: 5, replica: 4
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -1117.699423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.699423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.698488 (E_RNA)
where:
Base-Base interactions energy: -777.723
where: short stacking energy: -320.622
Base-Backbone interact. energy: -0.297
local terms energy: -340.679132
where:
bonds (distance) C4'-P energy: -62.548
bonds (distance) P-C4' energy: -71.940
flat angles C4'-P-C4' energy: -71.626
flat angles P-C4'-P energy: -40.096
tors. eta vs tors. theta energy: -94.470
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: 6, replica: 3
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -1047.502782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.502782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.994038 (E_RNA)
where:
Base-Base interactions energy: -733.947
where: short stacking energy: -299.250
Base-Backbone interact. energy: -0.683
local terms energy: -314.364242
where:
bonds (distance) C4'-P energy: -48.332
bonds (distance) P-C4' energy: -63.809
flat angles C4'-P-C4' energy: -63.144
flat angles P-C4'-P energy: -55.518
tors. eta vs tors. theta energy: -83.561
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -972.036099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.036099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.819884 (E_RNA)
where:
Base-Base interactions energy: -695.070
where: short stacking energy: -294.736
Base-Backbone interact. energy: -1.629
local terms energy: -280.120182
where:
bonds (distance) C4'-P energy: -42.407
bonds (distance) P-C4' energy: -58.941
flat angles C4'-P-C4' energy: -73.289
flat angles P-C4'-P energy: -28.391
tors. eta vs tors. theta energy: -77.093
Dist. restrs. and SS energy: 4.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -847.286111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.286111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.204330 (E_RNA)
where:
Base-Base interactions energy: -621.310
where: short stacking energy: -260.354
Base-Backbone interact. energy: -1.559
local terms energy: -237.335184
where:
bonds (distance) C4'-P energy: -52.046
bonds (distance) P-C4' energy: -45.691
flat angles C4'-P-C4' energy: -51.151
flat angles P-C4'-P energy: -32.804
tors. eta vs tors. theta energy: -55.644
Dist. restrs. and SS energy: 12.918 (S_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: 303
Temperature: 0.900000
Total energy: -1283.521112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.521112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.297277 (E_RNA)
where:
Base-Base interactions energy: -915.666
where: short stacking energy: -377.147
Base-Backbone interact. energy: -0.331
local terms energy: -368.300233
where:
bonds (distance) C4'-P energy: -64.141
bonds (distance) P-C4' energy: -68.137
flat angles C4'-P-C4' energy: -81.786
flat angles P-C4'-P energy: -45.480
tors. eta vs tors. theta energy: -108.756
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: 2, replica: 1
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -1276.332914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.332914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.816779 (E_RNA)
where:
Base-Base interactions energy: -897.908
where: short stacking energy: -374.648
Base-Backbone interact. energy: -1.480
local terms energy: -377.428620
where:
bonds (distance) C4'-P energy: -69.969
bonds (distance) P-C4' energy: -60.311
flat angles C4'-P-C4' energy: -82.635
flat angles P-C4'-P energy: -52.023
tors. eta vs tors. theta energy: -112.491
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: 3, replica: 8
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -1201.812848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.812848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.326930 (E_RNA)
where:
Base-Base interactions energy: -859.400
where: short stacking energy: -354.739
Base-Backbone interact. energy: -1.698
local terms energy: -343.229185
where:
bonds (distance) C4'-P energy: -57.688
bonds (distance) P-C4' energy: -55.910
flat angles C4'-P-C4' energy: -71.373
flat angles P-C4'-P energy: -47.362
tors. eta vs tors. theta energy: -110.897
Dist. restrs. and SS energy: 2.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -1130.180320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.180320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.038443 (E_RNA)
where:
Base-Base interactions energy: -811.200
where: short stacking energy: -336.572
Base-Backbone interact. energy: -0.548
local terms energy: -319.291180
where:
bonds (distance) C4'-P energy: -57.735
bonds (distance) P-C4' energy: -49.646
flat angles C4'-P-C4' energy: -70.282
flat angles P-C4'-P energy: -47.530
tors. eta vs tors. theta energy: -94.098
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: 5, replica: 5
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -1069.067322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.067322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.138916 (E_RNA)
where:
Base-Base interactions energy: -751.035
where: short stacking energy: -308.808
Base-Backbone interact. energy: -0.092
local terms energy: -319.011466
where:
bonds (distance) C4'-P energy: -54.360
bonds (distance) P-C4' energy: -63.239
flat angles C4'-P-C4' energy: -61.944
flat angles P-C4'-P energy: -49.769
tors. eta vs tors. theta energy: -89.700
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: 6, replica: 3
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -1060.049192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.049192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.965095 (E_RNA)
where:
Base-Base interactions energy: -741.374
where: short stacking energy: -304.132
Base-Backbone interact. energy: -0.983
local terms energy: -318.608922
where:
bonds (distance) C4'-P energy: -62.506
bonds (distance) P-C4' energy: -59.687
flat angles C4'-P-C4' energy: -55.339
flat angles P-C4'-P energy: -45.732
tors. eta vs tors. theta energy: -95.345
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: 7, replica: 6
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -947.794063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.794063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.774754 (E_RNA)
where:
Base-Base interactions energy: -693.549
where: short stacking energy: -276.757
Base-Backbone interact. energy: 1.052
local terms energy: -261.278049
where:
bonds (distance) C4'-P energy: -38.786
bonds (distance) P-C4' energy: -51.900
flat angles C4'-P-C4' energy: -59.102
flat angles P-C4'-P energy: -35.271
tors. eta vs tors. theta energy: -76.219
Dist. restrs. and SS energy: 5.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -853.350949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.350949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.240871 (E_RNA)
where:
Base-Base interactions energy: -603.780
where: short stacking energy: -230.672
Base-Backbone interact. energy: 0.507
local terms energy: -273.968452
where:
bonds (distance) C4'-P energy: -57.808
bonds (distance) P-C4' energy: -45.557
flat angles C4'-P-C4' energy: -65.170
flat angles P-C4'-P energy: -41.376
tors. eta vs tors. theta energy: -64.057
Dist. restrs. and SS energy: 23.890 (S_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: 304
Temperature: 0.900000
Total energy: -1273.450567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.450567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.264260 (E_RNA)
where:
Base-Base interactions energy: -905.196
where: short stacking energy: -357.794
Base-Backbone interact. energy: -1.555
local terms energy: -367.513208
where:
bonds (distance) C4'-P energy: -71.922
bonds (distance) P-C4' energy: -61.721
flat angles C4'-P-C4' energy: -73.689
flat angles P-C4'-P energy: -59.540
tors. eta vs tors. theta energy: -100.641
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: 2, replica: 1
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -1260.397794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.397794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.099788 (E_RNA)
where:
Base-Base interactions energy: -880.053
where: short stacking energy: -366.214
Base-Backbone interact. energy: 1.248
local terms energy: -382.294914
where:
bonds (distance) C4'-P energy: -69.746
bonds (distance) P-C4' energy: -66.267
flat angles C4'-P-C4' energy: -79.913
flat angles P-C4'-P energy: -56.064
tors. eta vs tors. theta energy: -110.305
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: 3, replica: 8
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -1212.152979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.152979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.096377 (E_RNA)
where:
Base-Base interactions energy: -859.112
where: short stacking energy: -352.556
Base-Backbone interact. energy: -1.491
local terms energy: -354.492857
where:
bonds (distance) C4'-P energy: -58.324
bonds (distance) P-C4' energy: -63.492
flat angles C4'-P-C4' energy: -79.041
flat angles P-C4'-P energy: -47.131
tors. eta vs tors. theta energy: -106.505
Dist. restrs. and SS energy: 2.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -1095.768527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.768527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.949663 (E_RNA)
where:
Base-Base interactions energy: -778.103
where: short stacking energy: -319.583
Base-Backbone interact. energy: -0.614
local terms energy: -318.231707
where:
bonds (distance) C4'-P energy: -44.839
bonds (distance) P-C4' energy: -64.413
flat angles C4'-P-C4' energy: -71.173
flat angles P-C4'-P energy: -48.768
tors. eta vs tors. theta energy: -89.039
Dist. restrs. and SS energy: 1.181 (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: 3
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -1068.939843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.939843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.782301 (E_RNA)
where:
Base-Base interactions energy: -742.446
where: short stacking energy: -286.483
Base-Backbone interact. energy: -0.371
local terms energy: -326.965050
where:
bonds (distance) C4'-P energy: -66.860
bonds (distance) P-C4' energy: -60.458
flat angles C4'-P-C4' energy: -67.998
flat angles P-C4'-P energy: -46.347
tors. eta vs tors. theta energy: -85.303
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -1074.167103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.167103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.421114 (E_RNA)
where:
Base-Base interactions energy: -744.185
where: short stacking energy: -311.091
Base-Backbone interact. energy: 0.030
local terms energy: -331.266729
where:
bonds (distance) C4'-P energy: -58.317
bonds (distance) P-C4' energy: -52.480
flat angles C4'-P-C4' energy: -76.393
flat angles P-C4'-P energy: -44.343
tors. eta vs tors. theta energy: -99.733
Dist. restrs. and SS energy: 1.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -955.224210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.224210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.762852 (E_RNA)
where:
Base-Base interactions energy: -695.467
where: short stacking energy: -274.888
Base-Backbone interact. energy: 1.209
local terms energy: -263.504541
where:
bonds (distance) C4'-P energy: -68.780
bonds (distance) P-C4' energy: -42.356
flat angles C4'-P-C4' energy: -54.068
flat angles P-C4'-P energy: -36.116
tors. eta vs tors. theta energy: -62.185
Dist. restrs. and SS energy: 2.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -822.096036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.096036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.079217 (E_RNA)
where:
Base-Base interactions energy: -595.818
where: short stacking energy: -229.178
Base-Backbone interact. energy: 2.472
local terms energy: -240.732503
where:
bonds (distance) C4'-P energy: -61.622
bonds (distance) P-C4' energy: -34.095
flat angles C4'-P-C4' energy: -59.100
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -61.975
Dist. restrs. and SS energy: 11.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1263.938339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.938339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.887765 (E_RNA)
where:
Base-Base interactions energy: -894.041
where: short stacking energy: -359.744
Base-Backbone interact. energy: -2.085
local terms energy: -368.761854
where:
bonds (distance) C4'-P energy: -70.868
bonds (distance) P-C4' energy: -65.359
flat angles C4'-P-C4' energy: -74.070
flat angles P-C4'-P energy: -50.796
tors. eta vs tors. theta energy: -107.669
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -1252.192039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.192039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.550200 (E_RNA)
where:
Base-Base interactions energy: -892.954
where: short stacking energy: -361.136
Base-Backbone interact. energy: -1.149
local terms energy: -358.447271
where:
bonds (distance) C4'-P energy: -55.776
bonds (distance) P-C4' energy: -60.718
flat angles C4'-P-C4' energy: -72.746
flat angles P-C4'-P energy: -56.708
tors. eta vs tors. theta energy: -112.500
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: 305
Temperature: 1.028571
Total energy: -1190.653181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.653181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.375417 (E_RNA)
where:
Base-Base interactions energy: -856.003
where: short stacking energy: -335.895
Base-Backbone interact. energy: -1.762
local terms energy: -335.609543
where:
bonds (distance) C4'-P energy: -59.081
bonds (distance) P-C4' energy: -48.640
flat angles C4'-P-C4' energy: -73.170
flat angles P-C4'-P energy: -51.223
tors. eta vs tors. theta energy: -103.495
Dist. restrs. and SS energy: 2.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -1093.492185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.492185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.582002 (E_RNA)
where:
Base-Base interactions energy: -776.051
where: short stacking energy: -313.157
Base-Backbone interact. energy: 0.458
local terms energy: -318.988760
where:
bonds (distance) C4'-P energy: -50.563
bonds (distance) P-C4' energy: -62.371
flat angles C4'-P-C4' energy: -73.642
flat angles P-C4'-P energy: -49.618
tors. eta vs tors. theta energy: -82.795
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -1091.378132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.378132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.421201 (E_RNA)
where:
Base-Base interactions energy: -779.427
where: short stacking energy: -314.809
Base-Backbone interact. energy: -1.795
local terms energy: -311.198768
where:
bonds (distance) C4'-P energy: -58.499
bonds (distance) P-C4' energy: -56.149
flat angles C4'-P-C4' energy: -61.673
flat angles P-C4'-P energy: -48.211
tors. eta vs tors. theta energy: -86.668
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: 6, replica: 5
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -1061.060551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.060551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.864826 (E_RNA)
where:
Base-Base interactions energy: -756.380
where: short stacking energy: -313.942
Base-Backbone interact. energy: -0.252
local terms energy: -306.232708
where:
bonds (distance) C4'-P energy: -44.638
bonds (distance) P-C4' energy: -60.929
flat angles C4'-P-C4' energy: -62.806
flat angles P-C4'-P energy: -49.821
tors. eta vs tors. theta energy: -88.039
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: 7, replica: 6
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -940.115192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.115192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.037327 (E_RNA)
where:
Base-Base interactions energy: -674.949
where: short stacking energy: -267.705
Base-Backbone interact. energy: 1.298
local terms energy: -271.386082
where:
bonds (distance) C4'-P energy: -43.024
bonds (distance) P-C4' energy: -60.031
flat angles C4'-P-C4' energy: -66.633
flat angles P-C4'-P energy: -32.861
tors. eta vs tors. theta energy: -68.836
Dist. restrs. and SS energy: 4.922 (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: 2
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -847.227557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.227557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.712218 (E_RNA)
where:
Base-Base interactions energy: -598.467
where: short stacking energy: -252.267
Base-Backbone interact. energy: -0.815
local terms energy: -265.429861
where:
bonds (distance) C4'-P energy: -47.413
bonds (distance) P-C4' energy: -51.738
flat angles C4'-P-C4' energy: -61.549
flat angles P-C4'-P energy: -33.529
tors. eta vs tors. theta energy: -71.200
Dist. restrs. and SS energy: 17.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1260.109350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.109350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.194595 (E_RNA)
where:
Base-Base interactions energy: -898.058
where: short stacking energy: -361.737
Base-Backbone interact. energy: -1.241
local terms energy: -362.108247
where:
bonds (distance) C4'-P energy: -59.811
bonds (distance) P-C4' energy: -72.510
flat angles C4'-P-C4' energy: -72.020
flat angles P-C4'-P energy: -54.591
tors. eta vs tors. theta energy: -103.176
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -1236.218008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.218008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.547527 (E_RNA)
where:
Base-Base interactions energy: -873.317
where: short stacking energy: -339.075
Base-Backbone interact. energy: -0.037
local terms energy: -364.193856
where:
bonds (distance) C4'-P energy: -65.826
bonds (distance) P-C4' energy: -71.125
flat angles C4'-P-C4' energy: -66.238
flat angles P-C4'-P energy: -58.443
tors. eta vs tors. theta energy: -102.561
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -1234.252939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.252939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.741893 (E_RNA)
where:
Base-Base interactions energy: -866.656
where: short stacking energy: -353.017
Base-Backbone interact. energy: -0.778
local terms energy: -369.307532
where:
bonds (distance) C4'-P energy: -66.870
bonds (distance) P-C4' energy: -68.505
flat angles C4'-P-C4' energy: -71.249
flat angles P-C4'-P energy: -53.540
tors. eta vs tors. theta energy: -109.143
Dist. restrs. and SS energy: 2.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -1106.052907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.052907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.868865 (E_RNA)
where:
Base-Base interactions energy: -765.081
where: short stacking energy: -326.352
Base-Backbone interact. energy: -0.328
local terms energy: -341.460660
where:
bonds (distance) C4'-P energy: -62.798
bonds (distance) P-C4' energy: -55.613
flat angles C4'-P-C4' energy: -73.254
flat angles P-C4'-P energy: -57.092
tors. eta vs tors. theta energy: -92.703
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: 5, replica: 4
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -1099.383798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.383798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.096435 (E_RNA)
where:
Base-Base interactions energy: -787.722
where: short stacking energy: -330.962
Base-Backbone interact. energy: -0.796
local terms energy: -311.578256
where:
bonds (distance) C4'-P energy: -41.973
bonds (distance) P-C4' energy: -59.065
flat angles C4'-P-C4' energy: -77.068
flat angles P-C4'-P energy: -45.705
tors. eta vs tors. theta energy: -87.767
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: 5
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -1009.625226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.625226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.093176 (E_RNA)
where:
Base-Base interactions energy: -720.207
where: short stacking energy: -291.481
Base-Backbone interact. energy: 0.063
local terms energy: -289.949811
where:
bonds (distance) C4'-P energy: -46.247
bonds (distance) P-C4' energy: -50.723
flat angles C4'-P-C4' energy: -62.454
flat angles P-C4'-P energy: -53.921
tors. eta vs tors. theta energy: -76.604
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: 7, replica: 6
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -970.972699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.972699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.642871 (E_RNA)
where:
Base-Base interactions energy: -708.020
where: short stacking energy: -288.961
Base-Backbone interact. energy: 3.197
local terms energy: -267.819221
where:
bonds (distance) C4'-P energy: -41.190
bonds (distance) P-C4' energy: -55.544
flat angles C4'-P-C4' energy: -49.118
flat angles P-C4'-P energy: -44.647
tors. eta vs tors. theta energy: -77.321
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -830.440271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.440271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.709092 (E_RNA)
where:
Base-Base interactions energy: -611.645
where: short stacking energy: -244.656
Base-Backbone interact. energy: -1.182
local terms energy: -228.881597
where:
bonds (distance) C4'-P energy: -49.073
bonds (distance) P-C4' energy: -43.362
flat angles C4'-P-C4' energy: -33.857
flat angles P-C4'-P energy: -48.171
tors. eta vs tors. theta energy: -54.420
Dist. restrs. and SS energy: 11.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1273.131563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.131563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.644269 (E_RNA)
where:
Base-Base interactions energy: -914.393
where: short stacking energy: -383.410
Base-Backbone interact. energy: -1.879
local terms energy: -358.523480
where:
bonds (distance) C4'-P energy: -57.228
bonds (distance) P-C4' energy: -61.808
flat angles C4'-P-C4' energy: -76.187
flat angles P-C4'-P energy: -54.413
tors. eta vs tors. theta energy: -108.888
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -1252.514697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.514697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.293203 (E_RNA)
where:
Base-Base interactions energy: -893.763
where: short stacking energy: -355.937
Base-Backbone interact. energy: -1.267
local terms energy: -359.263349
where:
bonds (distance) C4'-P energy: -66.505
bonds (distance) P-C4' energy: -56.943
flat angles C4'-P-C4' energy: -74.093
flat angles P-C4'-P energy: -55.904
tors. eta vs tors. theta energy: -105.819
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -1223.775152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.775152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.841243 (E_RNA)
where:
Base-Base interactions energy: -856.647
where: short stacking energy: -360.259
Base-Backbone interact. energy: -1.704
local terms energy: -368.490648
where:
bonds (distance) C4'-P energy: -63.374
bonds (distance) P-C4' energy: -68.272
flat angles C4'-P-C4' energy: -77.035
flat angles P-C4'-P energy: -50.064
tors. eta vs tors. theta energy: -109.747
Dist. restrs. and SS energy: 3.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -1105.708826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.708826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.197753 (E_RNA)
where:
Base-Base interactions energy: -777.865
where: short stacking energy: -310.742
Base-Backbone interact. energy: -1.434
local terms energy: -326.898374
where:
bonds (distance) C4'-P energy: -60.216
bonds (distance) P-C4' energy: -64.830
flat angles C4'-P-C4' energy: -70.622
flat angles P-C4'-P energy: -44.983
tors. eta vs tors. theta energy: -86.247
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: 5, replica: 4
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -1088.273782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.273782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.607568 (E_RNA)
where:
Base-Base interactions energy: -786.001
where: short stacking energy: -331.739
Base-Backbone interact. energy: -0.606
local terms energy: -303.000548
where:
bonds (distance) C4'-P energy: -45.863
bonds (distance) P-C4' energy: -48.368
flat angles C4'-P-C4' energy: -78.944
flat angles P-C4'-P energy: -42.680
tors. eta vs tors. theta energy: -87.147
Dist. restrs. and SS energy: 1.334 (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: 5
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -1006.455927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.455927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.600358 (E_RNA)
where:
Base-Base interactions energy: -707.811
where: short stacking energy: -285.688
Base-Backbone interact. energy: -2.554
local terms energy: -297.234628
where:
bonds (distance) C4'-P energy: -62.899
bonds (distance) P-C4' energy: -56.358
flat angles C4'-P-C4' energy: -56.912
flat angles P-C4'-P energy: -42.869
tors. eta vs tors. theta energy: -78.197
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -992.327503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.327503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.453035 (E_RNA)
where:
Base-Base interactions energy: -723.086
where: short stacking energy: -297.962
Base-Backbone interact. energy: 0.195
local terms energy: -271.561747
where:
bonds (distance) C4'-P energy: -48.420
bonds (distance) P-C4' energy: -57.200
flat angles C4'-P-C4' energy: -55.550
flat angles P-C4'-P energy: -35.141
tors. eta vs tors. theta energy: -75.250
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: 8, replica: 2
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -819.315654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.315654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.054956 (E_RNA)
where:
Base-Base interactions energy: -600.972
where: short stacking energy: -236.410
Base-Backbone interact. energy: 1.089
local terms energy: -233.171753
where:
bonds (distance) C4'-P energy: -41.367
bonds (distance) P-C4' energy: -49.262
flat angles C4'-P-C4' energy: -54.017
flat angles P-C4'-P energy: -26.653
tors. eta vs tors. theta energy: -61.873
Dist. restrs. and SS energy: 13.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1265.722009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.722009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.582197 (E_RNA)
where:
Base-Base interactions energy: -918.798
where: short stacking energy: -369.300
Base-Backbone interact. energy: -0.499
local terms energy: -347.284992
where:
bonds (distance) C4'-P energy: -57.319
bonds (distance) P-C4' energy: -58.206
flat angles C4'-P-C4' energy: -73.837
flat angles P-C4'-P energy: -51.559
tors. eta vs tors. theta energy: -106.364
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: 2, replica: 1
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -1247.975570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.975570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.286238 (E_RNA)
where:
Base-Base interactions energy: -873.983
where: short stacking energy: -359.056
Base-Backbone interact. energy: -0.860
local terms energy: -374.442947
where:
bonds (distance) C4'-P energy: -66.855
bonds (distance) P-C4' energy: -61.397
flat angles C4'-P-C4' energy: -83.867
flat angles P-C4'-P energy: -56.852
tors. eta vs tors. theta energy: -105.473
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -1212.004697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.004697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.339901 (E_RNA)
where:
Base-Base interactions energy: -854.055
where: short stacking energy: -365.767
Base-Backbone interact. energy: -0.246
local terms energy: -360.038929
where:
bonds (distance) C4'-P energy: -67.932
bonds (distance) P-C4' energy: -52.630
flat angles C4'-P-C4' energy: -73.071
flat angles P-C4'-P energy: -54.280
tors. eta vs tors. theta energy: -112.126
Dist. restrs. and SS energy: 2.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -1080.010579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.010579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.709043 (E_RNA)
where:
Base-Base interactions energy: -764.223
where: short stacking energy: -311.217
Base-Backbone interact. energy: -0.377
local terms energy: -316.108440
where:
bonds (distance) C4'-P energy: -61.184
bonds (distance) P-C4' energy: -58.856
flat angles C4'-P-C4' energy: -59.754
flat angles P-C4'-P energy: -46.726
tors. eta vs tors. theta energy: -89.587
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: 5, replica: 4
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -1127.507616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.507616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.531490 (E_RNA)
where:
Base-Base interactions energy: -801.493
where: short stacking energy: -318.060
Base-Backbone interact. energy: 2.094
local terms energy: -329.131706
where:
bonds (distance) C4'-P energy: -72.980
bonds (distance) P-C4' energy: -50.146
flat angles C4'-P-C4' energy: -73.377
flat angles P-C4'-P energy: -53.473
tors. eta vs tors. theta energy: -79.156
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: 6, replica: 5
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -1023.305195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.305195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.843235 (E_RNA)
where:
Base-Base interactions energy: -721.984
where: short stacking energy: -289.737
Base-Backbone interact. energy: 6.110
local terms energy: -308.969407
where:
bonds (distance) C4'-P energy: -60.613
bonds (distance) P-C4' energy: -68.514
flat angles C4'-P-C4' energy: -68.417
flat angles P-C4'-P energy: -28.586
tors. eta vs tors. theta energy: -82.840
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -938.081654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.081654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.994903 (E_RNA)
where:
Base-Base interactions energy: -677.440
where: short stacking energy: -261.371
Base-Backbone interact. energy: 0.239
local terms energy: -265.794563
where:
bonds (distance) C4'-P energy: -52.387
bonds (distance) P-C4' energy: -57.503
flat angles C4'-P-C4' energy: -45.504
flat angles P-C4'-P energy: -43.464
tors. eta vs tors. theta energy: -66.936
Dist. restrs. and SS energy: 4.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -831.483938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.483938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.815099 (E_RNA)
where:
Base-Base interactions energy: -590.980
where: short stacking energy: -229.002
Base-Backbone interact. energy: -1.888
local terms energy: -250.947561
where:
bonds (distance) C4'-P energy: -36.268
bonds (distance) P-C4' energy: -62.565
flat angles C4'-P-C4' energy: -61.733
flat angles P-C4'-P energy: -33.044
tors. eta vs tors. theta energy: -57.337
Dist. restrs. and SS energy: 12.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1279.670622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.670622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.786571 (E_RNA)
where:
Base-Base interactions energy: -898.303
where: short stacking energy: -381.050
Base-Backbone interact. energy: -1.195
local terms energy: -381.288367
where:
bonds (distance) C4'-P energy: -71.829
bonds (distance) P-C4' energy: -70.079
flat angles C4'-P-C4' energy: -82.830
flat angles P-C4'-P energy: -47.721
tors. eta vs tors. theta energy: -108.828
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -1253.342475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.342475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.928236 (E_RNA)
where:
Base-Base interactions energy: -884.342
where: short stacking energy: -358.452
Base-Backbone interact. energy: -1.185
local terms energy: -368.401200
where:
bonds (distance) C4'-P energy: -63.028
bonds (distance) P-C4' energy: -68.918
flat angles C4'-P-C4' energy: -65.445
flat angles P-C4'-P energy: -62.156
tors. eta vs tors. theta energy: -108.855
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: 309
Temperature: 1.028571
Total energy: -1212.860650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.860650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.948250 (E_RNA)
where:
Base-Base interactions energy: -858.551
where: short stacking energy: -361.139
Base-Backbone interact. energy: 0.527
local terms energy: -357.924300
where:
bonds (distance) C4'-P energy: -65.677
bonds (distance) P-C4' energy: -56.549
flat angles C4'-P-C4' energy: -74.369
flat angles P-C4'-P energy: -52.831
tors. eta vs tors. theta energy: -108.499
Dist. restrs. and SS energy: 3.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -1142.927585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.927585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.834805 (E_RNA)
where:
Base-Base interactions energy: -821.032
where: short stacking energy: -336.680
Base-Backbone interact. energy: -1.058
local terms energy: -321.744411
where:
bonds (distance) C4'-P energy: -58.066
bonds (distance) P-C4' energy: -57.872
flat angles C4'-P-C4' energy: -65.704
flat angles P-C4'-P energy: -43.923
tors. eta vs tors. theta energy: -96.179
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: 3
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -1073.504021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.504021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.384223 (E_RNA)
where:
Base-Base interactions energy: -752.623
where: short stacking energy: -313.240
Base-Backbone interact. energy: 2.277
local terms energy: -324.038172
where:
bonds (distance) C4'-P energy: -52.626
bonds (distance) P-C4' energy: -57.972
flat angles C4'-P-C4' energy: -70.189
flat angles P-C4'-P energy: -53.035
tors. eta vs tors. theta energy: -90.216
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: 6, replica: 5
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -1015.631920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.631920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.347412 (E_RNA)
where:
Base-Base interactions energy: -712.357
where: short stacking energy: -285.475
Base-Backbone interact. energy: -0.886
local terms energy: -303.105202
where:
bonds (distance) C4'-P energy: -59.153
bonds (distance) P-C4' energy: -63.982
flat angles C4'-P-C4' energy: -60.947
flat angles P-C4'-P energy: -42.144
tors. eta vs tors. theta energy: -76.879
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -949.087254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.087254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.825436 (E_RNA)
where:
Base-Base interactions energy: -697.587
where: short stacking energy: -266.656
Base-Backbone interact. energy: 2.132
local terms energy: -256.369953
where:
bonds (distance) C4'-P energy: -49.769
bonds (distance) P-C4' energy: -45.829
flat angles C4'-P-C4' energy: -43.492
flat angles P-C4'-P energy: -40.211
tors. eta vs tors. theta energy: -77.070
Dist. restrs. and SS energy: 2.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -848.914243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.914243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.272063 (E_RNA)
where:
Base-Base interactions energy: -606.949
where: short stacking energy: -234.012
Base-Backbone interact. energy: -0.377
local terms energy: -248.946457
where:
bonds (distance) C4'-P energy: -48.751
bonds (distance) P-C4' energy: -52.864
flat angles C4'-P-C4' energy: -63.351
flat angles P-C4'-P energy: -28.324
tors. eta vs tors. theta energy: -55.656
Dist. restrs. and SS energy: 7.358 (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: 7
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1264.194377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.194377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.767950 (E_RNA)
where:
Base-Base interactions energy: -882.586
where: short stacking energy: -351.309
Base-Backbone interact. energy: -1.202
local terms energy: -380.980413
where:
bonds (distance) C4'-P energy: -77.748
bonds (distance) P-C4' energy: -68.534
flat angles C4'-P-C4' energy: -79.778
flat angles P-C4'-P energy: -53.771
tors. eta vs tors. theta energy: -101.149
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: 2, replica: 1
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -1258.324914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.324914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.741220 (E_RNA)
where:
Base-Base interactions energy: -893.948
where: short stacking energy: -370.997
Base-Backbone interact. energy: -0.460
local terms energy: -364.333099
where:
bonds (distance) C4'-P energy: -63.715
bonds (distance) P-C4' energy: -63.189
flat angles C4'-P-C4' energy: -82.737
flat angles P-C4'-P energy: -51.212
tors. eta vs tors. theta energy: -103.480
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: 3, replica: 8
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -1179.018096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.018096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.920147 (E_RNA)
where:
Base-Base interactions energy: -830.532
where: short stacking energy: -334.030
Base-Backbone interact. energy: -1.041
local terms energy: -350.347333
where:
bonds (distance) C4'-P energy: -54.624
bonds (distance) P-C4' energy: -66.125
flat angles C4'-P-C4' energy: -73.632
flat angles P-C4'-P energy: -56.599
tors. eta vs tors. theta energy: -99.368
Dist. restrs. and SS energy: 2.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -1128.422412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.422412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.318271 (E_RNA)
where:
Base-Base interactions energy: -818.512
where: short stacking energy: -322.373
Base-Backbone interact. energy: -0.860
local terms energy: -309.945528
where:
bonds (distance) C4'-P energy: -60.479
bonds (distance) P-C4' energy: -54.355
flat angles C4'-P-C4' energy: -70.751
flat angles P-C4'-P energy: -36.170
tors. eta vs tors. theta energy: -88.191
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: 5, replica: 3
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -1069.121614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.121614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.923930 (E_RNA)
where:
Base-Base interactions energy: -760.163
where: short stacking energy: -320.457
Base-Backbone interact. energy: -1.499
local terms energy: -308.262544
where:
bonds (distance) C4'-P energy: -55.474
bonds (distance) P-C4' energy: -47.888
flat angles C4'-P-C4' energy: -70.578
flat angles P-C4'-P energy: -43.626
tors. eta vs tors. theta energy: -90.696
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: 5
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -1021.690271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.690271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.615358 (E_RNA)
where:
Base-Base interactions energy: -748.008
where: short stacking energy: -300.691
Base-Backbone interact. energy: 0.362
local terms energy: -274.969891
where:
bonds (distance) C4'-P energy: -38.824
bonds (distance) P-C4' energy: -40.240
flat angles C4'-P-C4' energy: -66.908
flat angles P-C4'-P energy: -46.516
tors. eta vs tors. theta energy: -82.482
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: 7, replica: 6
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -917.989923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.989923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.072354 (E_RNA)
where:
Base-Base interactions energy: -664.066
where: short stacking energy: -260.789
Base-Backbone interact. energy: 0.854
local terms energy: -260.859513
where:
bonds (distance) C4'-P energy: -40.959
bonds (distance) P-C4' energy: -49.757
flat angles C4'-P-C4' energy: -68.168
flat angles P-C4'-P energy: -29.957
tors. eta vs tors. theta energy: -72.019
Dist. restrs. and SS energy: 6.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -827.986445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.986445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.523528 (E_RNA)
where:
Base-Base interactions energy: -584.505
where: short stacking energy: -240.456
Base-Backbone interact. energy: -1.255
local terms energy: -258.763426
where:
bonds (distance) C4'-P energy: -54.435
bonds (distance) P-C4' energy: -56.608
flat angles C4'-P-C4' energy: -51.183
flat angles P-C4'-P energy: -44.780
tors. eta vs tors. theta energy: -51.758
Dist. restrs. and SS energy: 16.537 (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: 7
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1274.701095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.701095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.626027 (E_RNA)
where:
Base-Base interactions energy: -907.442
where: short stacking energy: -380.282
Base-Backbone interact. energy: -2.724
local terms energy: -365.459951
where:
bonds (distance) C4'-P energy: -63.182
bonds (distance) P-C4' energy: -67.984
flat angles C4'-P-C4' energy: -77.032
flat angles P-C4'-P energy: -54.212
tors. eta vs tors. theta energy: -103.049
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: 2, replica: 1
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -1246.852365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.852365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.352410 (E_RNA)
where:
Base-Base interactions energy: -882.230
where: short stacking energy: -357.749
Base-Backbone interact. energy: -0.389
local terms energy: -364.733939
where:
bonds (distance) C4'-P energy: -65.224
bonds (distance) P-C4' energy: -70.908
flat angles C4'-P-C4' energy: -79.173
flat angles P-C4'-P energy: -47.840
tors. eta vs tors. theta energy: -101.589
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: 3, replica: 8
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -1203.949655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.949655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.759856 (E_RNA)
where:
Base-Base interactions energy: -869.856
where: short stacking energy: -352.591
Base-Backbone interact. energy: 0.485
local terms energy: -337.389782
where:
bonds (distance) C4'-P energy: -53.261
bonds (distance) P-C4' energy: -57.213
flat angles C4'-P-C4' energy: -62.402
flat angles P-C4'-P energy: -59.029
tors. eta vs tors. theta energy: -105.485
Dist. restrs. and SS energy: 2.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -1120.361993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.361993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.201274 (E_RNA)
where:
Base-Base interactions energy: -794.805
where: short stacking energy: -321.772
Base-Backbone interact. energy: -1.010
local terms energy: -325.386558
where:
bonds (distance) C4'-P energy: -53.156
bonds (distance) P-C4' energy: -68.568
flat angles C4'-P-C4' energy: -60.585
flat angles P-C4'-P energy: -52.003
tors. eta vs tors. theta energy: -91.076
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: 5, replica: 3
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -1051.127048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.127048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.154131 (E_RNA)
where:
Base-Base interactions energy: -739.589
where: short stacking energy: -297.125
Base-Backbone interact. energy: 0.370
local terms energy: -313.935432
where:
bonds (distance) C4'-P energy: -46.326
bonds (distance) P-C4' energy: -69.972
flat angles C4'-P-C4' energy: -62.383
flat angles P-C4'-P energy: -48.759
tors. eta vs tors. theta energy: -86.495
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -1018.552636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.552636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.687747 (E_RNA)
where:
Base-Base interactions energy: -728.742
where: short stacking energy: -302.115
Base-Backbone interact. energy: -1.514
local terms energy: -289.431534
where:
bonds (distance) C4'-P energy: -49.179
bonds (distance) P-C4' energy: -53.750
flat angles C4'-P-C4' energy: -59.044
flat angles P-C4'-P energy: -44.535
tors. eta vs tors. theta energy: -82.924
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: 7, replica: 6
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -948.784548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.784548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.594617 (E_RNA)
where:
Base-Base interactions energy: -661.942
where: short stacking energy: -270.419
Base-Backbone interact. energy: 1.750
local terms energy: -293.403084
where:
bonds (distance) C4'-P energy: -59.245
bonds (distance) P-C4' energy: -57.863
flat angles C4'-P-C4' energy: -65.424
flat angles P-C4'-P energy: -41.177
tors. eta vs tors. theta energy: -69.694
Dist. restrs. and SS energy: 4.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -850.077089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.077089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.131865 (E_RNA)
where:
Base-Base interactions energy: -589.284
where: short stacking energy: -242.849
Base-Backbone interact. energy: -1.586
local terms energy: -273.262162
where:
bonds (distance) C4'-P energy: -55.670
bonds (distance) P-C4' energy: -55.039
flat angles C4'-P-C4' energy: -62.510
flat angles P-C4'-P energy: -34.629
tors. eta vs tors. theta energy: -65.414
Dist. restrs. and SS energy: 14.055 (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: 7
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1277.202181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.202181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.986410 (E_RNA)
where:
Base-Base interactions energy: -905.475
where: short stacking energy: -371.148
Base-Backbone interact. energy: -1.096
local terms energy: -371.415704
where:
bonds (distance) C4'-P energy: -60.168
bonds (distance) P-C4' energy: -75.638
flat angles C4'-P-C4' energy: -85.192
flat angles P-C4'-P energy: -41.164
tors. eta vs tors. theta energy: -109.254
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: 2, replica: 1
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -1210.106751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.106751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.034684 (E_RNA)
where:
Base-Base interactions energy: -864.301
where: short stacking energy: -350.609
Base-Backbone interact. energy: -1.076
local terms energy: -345.827416
where:
bonds (distance) C4'-P energy: -53.516
bonds (distance) P-C4' energy: -75.477
flat angles C4'-P-C4' energy: -76.694
flat angles P-C4'-P energy: -39.697
tors. eta vs tors. theta energy: -100.443
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -1182.952900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.952900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.485203 (E_RNA)
where:
Base-Base interactions energy: -846.349
where: short stacking energy: -339.857
Base-Backbone interact. energy: -0.126
local terms energy: -339.009859
where:
bonds (distance) C4'-P energy: -62.262
bonds (distance) P-C4' energy: -57.110
flat angles C4'-P-C4' energy: -74.291
flat angles P-C4'-P energy: -40.669
tors. eta vs tors. theta energy: -104.677
Dist. restrs. and SS energy: 2.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -1140.861395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.861395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.310031 (E_RNA)
where:
Base-Base interactions energy: -806.608
where: short stacking energy: -330.520
Base-Backbone interact. energy: 1.173
local terms energy: -335.874373
where:
bonds (distance) C4'-P energy: -55.224
bonds (distance) P-C4' energy: -65.404
flat angles C4'-P-C4' energy: -68.870
flat angles P-C4'-P energy: -53.249
tors. eta vs tors. theta energy: -93.127
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: 3
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -1071.341083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.341083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.132526 (E_RNA)
where:
Base-Base interactions energy: -748.112
where: short stacking energy: -323.850
Base-Backbone interact. energy: 0.238
local terms energy: -324.258929
where:
bonds (distance) C4'-P energy: -59.136
bonds (distance) P-C4' energy: -63.433
flat angles C4'-P-C4' energy: -62.139
flat angles P-C4'-P energy: -51.885
tors. eta vs tors. theta energy: -87.666
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: 6, replica: 5
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -1022.960475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.960475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.775339 (E_RNA)
where:
Base-Base interactions energy: -729.250
where: short stacking energy: -294.702
Base-Backbone interact. energy: -1.297
local terms energy: -293.228494
where:
bonds (distance) C4'-P energy: -43.824
bonds (distance) P-C4' energy: -62.111
flat angles C4'-P-C4' energy: -70.981
flat angles P-C4'-P energy: -34.878
tors. eta vs tors. theta energy: -81.434
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: 7, replica: 6
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -956.614320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.614320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.271042 (E_RNA)
where:
Base-Base interactions energy: -688.654
where: short stacking energy: -277.670
Base-Backbone interact. energy: 1.181
local terms energy: -272.797930
where:
bonds (distance) C4'-P energy: -59.256
bonds (distance) P-C4' energy: -51.904
flat angles C4'-P-C4' energy: -64.642
flat angles P-C4'-P energy: -32.086
tors. eta vs tors. theta energy: -64.911
Dist. restrs. and SS energy: 3.657 (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: 2
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -822.771218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.771218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.580511 (E_RNA)
where:
Base-Base interactions energy: -568.590
where: short stacking energy: -236.589
Base-Backbone interact. energy: -2.684
local terms energy: -265.306389
where:
bonds (distance) C4'-P energy: -53.173
bonds (distance) P-C4' energy: -51.167
flat angles C4'-P-C4' energy: -63.123
flat angles P-C4'-P energy: -43.983
tors. eta vs tors. theta energy: -53.861
Dist. restrs. and SS energy: 13.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1286.022982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.022982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.269205 (E_RNA)
where:
Base-Base interactions energy: -899.875
where: short stacking energy: -365.671
Base-Backbone interact. energy: 0.130
local terms energy: -386.524158
where:
bonds (distance) C4'-P energy: -73.857
bonds (distance) P-C4' energy: -75.223
flat angles C4'-P-C4' energy: -71.831
flat angles P-C4'-P energy: -60.299
tors. eta vs tors. theta energy: -105.313
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: 8
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -1222.472553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.472553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.603952 (E_RNA)
where:
Base-Base interactions energy: -858.539
where: short stacking energy: -353.491
Base-Backbone interact. energy: -0.579
local terms energy: -365.485836
where:
bonds (distance) C4'-P energy: -76.029
bonds (distance) P-C4' energy: -64.131
flat angles C4'-P-C4' energy: -68.523
flat angles P-C4'-P energy: -51.577
tors. eta vs tors. theta energy: -105.225
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -1204.370432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.370432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.737913 (E_RNA)
where:
Base-Base interactions energy: -862.711
where: short stacking energy: -347.929
Base-Backbone interact. energy: 0.730
local terms energy: -342.902118
where:
bonds (distance) C4'-P energy: -64.463
bonds (distance) P-C4' energy: -63.379
flat angles C4'-P-C4' energy: -70.602
flat angles P-C4'-P energy: -50.456
tors. eta vs tors. theta energy: -94.001
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -1152.790814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.790814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.846228 (E_RNA)
where:
Base-Base interactions energy: -811.216
where: short stacking energy: -320.634
Base-Backbone interact. energy: -0.945
local terms energy: -341.685606
where:
bonds (distance) C4'-P energy: -57.331
bonds (distance) P-C4' energy: -65.761
flat angles C4'-P-C4' energy: -77.162
flat angles P-C4'-P energy: -51.697
tors. eta vs tors. theta energy: -89.734
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: 5, replica: 3
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -1057.349139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.349139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.724149 (E_RNA)
where:
Base-Base interactions energy: -741.539
where: short stacking energy: -302.410
Base-Backbone interact. energy: -0.095
local terms energy: -316.090132
where:
bonds (distance) C4'-P energy: -59.241
bonds (distance) P-C4' energy: -66.216
flat angles C4'-P-C4' energy: -66.785
flat angles P-C4'-P energy: -43.627
tors. eta vs tors. theta energy: -80.221
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: 5
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -1008.959279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.959279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.612180 (E_RNA)
where:
Base-Base interactions energy: -734.286
where: short stacking energy: -304.804
Base-Backbone interact. energy: 1.739
local terms energy: -277.065467
where:
bonds (distance) C4'-P energy: -50.988
bonds (distance) P-C4' energy: -57.899
flat angles C4'-P-C4' energy: -53.458
flat angles P-C4'-P energy: -32.819
tors. eta vs tors. theta energy: -81.901
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: 7, replica: 6
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -947.068305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.068305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.060001 (E_RNA)
where:
Base-Base interactions energy: -672.664
where: short stacking energy: -260.222
Base-Backbone interact. energy: 2.408
local terms energy: -279.804215
where:
bonds (distance) C4'-P energy: -51.460
bonds (distance) P-C4' energy: -63.828
flat angles C4'-P-C4' energy: -60.405
flat angles P-C4'-P energy: -43.008
tors. eta vs tors. theta energy: -61.103
Dist. restrs. and SS energy: 2.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -798.586661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.586661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.238485 (E_RNA)
where:
Base-Base interactions energy: -598.780
where: short stacking energy: -246.253
Base-Backbone interact. energy: -0.536
local terms energy: -213.922772
where:
bonds (distance) C4'-P energy: -50.168
bonds (distance) P-C4' energy: -49.310
flat angles C4'-P-C4' energy: -40.962
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -50.600
Dist. restrs. and SS energy: 14.652 (S_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: 314
Temperature: 0.900000
Total energy: -1276.470354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.470354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.758235 (E_RNA)
where:
Base-Base interactions energy: -910.929
where: short stacking energy: -370.786
Base-Backbone interact. energy: -0.942
local terms energy: -365.887554
where:
bonds (distance) C4'-P energy: -73.137
bonds (distance) P-C4' energy: -62.134
flat angles C4'-P-C4' energy: -71.076
flat angles P-C4'-P energy: -51.405
tors. eta vs tors. theta energy: -108.134
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -1220.179063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.179063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.552306 (E_RNA)
where:
Base-Base interactions energy: -860.216
where: short stacking energy: -348.669
Base-Backbone interact. energy: -1.287
local terms energy: -361.049623
where:
bonds (distance) C4'-P energy: -70.159
bonds (distance) P-C4' energy: -63.090
flat angles C4'-P-C4' energy: -72.623
flat angles P-C4'-P energy: -51.240
tors. eta vs tors. theta energy: -103.939
Dist. restrs. and SS energy: 2.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -1211.275899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.275899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.671255 (E_RNA)
where:
Base-Base interactions energy: -855.185
where: short stacking energy: -347.915
Base-Backbone interact. energy: -0.599
local terms energy: -355.887170
where:
bonds (distance) C4'-P energy: -58.376
bonds (distance) P-C4' energy: -62.211
flat angles C4'-P-C4' energy: -78.815
flat angles P-C4'-P energy: -60.445
tors. eta vs tors. theta energy: -96.040
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: 4, replica: 4
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -1138.227177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.227177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.749465 (E_RNA)
where:
Base-Base interactions energy: -813.063
where: short stacking energy: -324.016
Base-Backbone interact. energy: -1.255
local terms energy: -324.431391
where:
bonds (distance) C4'-P energy: -64.078
bonds (distance) P-C4' energy: -53.838
flat angles C4'-P-C4' energy: -66.199
flat angles P-C4'-P energy: -48.187
tors. eta vs tors. theta energy: -92.130
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: 314
Temperature: 1.157143
Total energy: -1074.253217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.253217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.771544 (E_RNA)
where:
Base-Base interactions energy: -759.491
where: short stacking energy: -330.474
Base-Backbone interact. energy: -1.267
local terms energy: -315.013187
where:
bonds (distance) C4'-P energy: -52.772
bonds (distance) P-C4' energy: -55.424
flat angles C4'-P-C4' energy: -69.404
flat angles P-C4'-P energy: -50.650
tors. eta vs tors. theta energy: -86.764
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: 6, replica: 3
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -1050.961062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.961062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.111524 (E_RNA)
where:
Base-Base interactions energy: -738.912
where: short stacking energy: -300.586
Base-Backbone interact. energy: -0.736
local terms energy: -312.463584
where:
bonds (distance) C4'-P energy: -53.195
bonds (distance) P-C4' energy: -60.229
flat angles C4'-P-C4' energy: -73.259
flat angles P-C4'-P energy: -42.214
tors. eta vs tors. theta energy: -83.567
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -950.951318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.951318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.586376 (E_RNA)
where:
Base-Base interactions energy: -707.443
where: short stacking energy: -288.088
Base-Backbone interact. energy: 0.909
local terms energy: -247.051934
where:
bonds (distance) C4'-P energy: -37.726
bonds (distance) P-C4' energy: -49.325
flat angles C4'-P-C4' energy: -62.693
flat angles P-C4'-P energy: -31.196
tors. eta vs tors. theta energy: -66.112
Dist. restrs. and SS energy: 2.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -799.991564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.991564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.831828 (E_RNA)
where:
Base-Base interactions energy: -566.845
where: short stacking energy: -233.758
Base-Backbone interact. energy: -1.619
local terms energy: -248.367474
where:
bonds (distance) C4'-P energy: -37.566
bonds (distance) P-C4' energy: -49.796
flat angles C4'-P-C4' energy: -59.182
flat angles P-C4'-P energy: -41.187
tors. eta vs tors. theta energy: -60.636
Dist. restrs. and SS energy: 16.840 (S_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: 315
Temperature: 0.900000
Total energy: -1263.918851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.918851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.480798 (E_RNA)
where:
Base-Base interactions energy: -895.513
where: short stacking energy: -361.982
Base-Backbone interact. energy: -1.531
local terms energy: -367.436633
where:
bonds (distance) C4'-P energy: -70.323
bonds (distance) P-C4' energy: -64.370
flat angles C4'-P-C4' energy: -74.960
flat angles P-C4'-P energy: -52.914
tors. eta vs tors. theta energy: -104.869
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: 2, replica: 8
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -1248.665415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.665415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.224397 (E_RNA)
where:
Base-Base interactions energy: -875.997
where: short stacking energy: -354.026
Base-Backbone interact. energy: -1.251
local terms energy: -373.975836
where:
bonds (distance) C4'-P energy: -75.136
bonds (distance) P-C4' energy: -62.618
flat angles C4'-P-C4' energy: -75.191
flat angles P-C4'-P energy: -51.929
tors. eta vs tors. theta energy: -109.102
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -1203.769692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.769692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.759198 (E_RNA)
where:
Base-Base interactions energy: -847.479
where: short stacking energy: -346.340
Base-Backbone interact. energy: 0.610
local terms energy: -357.890493
where:
bonds (distance) C4'-P energy: -54.567
bonds (distance) P-C4' energy: -70.311
flat angles C4'-P-C4' energy: -76.463
flat angles P-C4'-P energy: -54.211
tors. eta vs tors. theta energy: -102.338
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: 4, replica: 4
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -1142.411272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.411272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.285871 (E_RNA)
where:
Base-Base interactions energy: -809.217
where: short stacking energy: -337.026
Base-Backbone interact. energy: 2.307
local terms energy: -337.376326
where:
bonds (distance) C4'-P energy: -54.397
bonds (distance) P-C4' energy: -65.900
flat angles C4'-P-C4' energy: -72.316
flat angles P-C4'-P energy: -52.114
tors. eta vs tors. theta energy: -92.649
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -1081.179159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.179159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.304372 (E_RNA)
where:
Base-Base interactions energy: -759.969
where: short stacking energy: -326.515
Base-Backbone interact. energy: 0.990
local terms energy: -323.325388
where:
bonds (distance) C4'-P energy: -57.225
bonds (distance) P-C4' energy: -61.082
flat angles C4'-P-C4' energy: -72.681
flat angles P-C4'-P energy: -45.107
tors. eta vs tors. theta energy: -87.231
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: 6, replica: 3
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -1034.708488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.708488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.045812 (E_RNA)
where:
Base-Base interactions energy: -700.885
where: short stacking energy: -287.901
Base-Backbone interact. energy: -0.875
local terms energy: -334.285191
where:
bonds (distance) C4'-P energy: -65.122
bonds (distance) P-C4' energy: -57.096
flat angles C4'-P-C4' energy: -77.054
flat angles P-C4'-P energy: -46.974
tors. eta vs tors. theta energy: -88.038
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: 7, replica: 6
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -963.343869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.343869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.858525 (E_RNA)
where:
Base-Base interactions energy: -688.180
where: short stacking energy: -285.260
Base-Backbone interact. energy: -1.022
local terms energy: -278.656707
where:
bonds (distance) C4'-P energy: -44.503
bonds (distance) P-C4' energy: -59.324
flat angles C4'-P-C4' energy: -67.236
flat angles P-C4'-P energy: -32.902
tors. eta vs tors. theta energy: -74.691
Dist. restrs. and SS energy: 4.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -830.203702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.203702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.420560 (E_RNA)
where:
Base-Base interactions energy: -595.059
where: short stacking energy: -252.266
Base-Backbone interact. energy: -1.341
local terms energy: -247.020700
where:
bonds (distance) C4'-P energy: -48.203
bonds (distance) P-C4' energy: -51.785
flat angles C4'-P-C4' energy: -57.677
flat angles P-C4'-P energy: -30.840
tors. eta vs tors. theta energy: -58.517
Dist. restrs. and SS energy: 13.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1249.434442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.434442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.306666 (E_RNA)
where:
Base-Base interactions energy: -894.354
where: short stacking energy: -365.879
Base-Backbone interact. energy: -1.399
local terms energy: -355.553740
where:
bonds (distance) C4'-P energy: -60.109
bonds (distance) P-C4' energy: -61.636
flat angles C4'-P-C4' energy: -77.802
flat angles P-C4'-P energy: -49.442
tors. eta vs tors. theta energy: -106.564
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -1254.089455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.089455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.991208 (E_RNA)
where:
Base-Base interactions energy: -883.164
where: short stacking energy: -362.908
Base-Backbone interact. energy: -0.103
local terms energy: -371.724095
where:
bonds (distance) C4'-P energy: -72.359
bonds (distance) P-C4' energy: -58.689
flat angles C4'-P-C4' energy: -80.011
flat angles P-C4'-P energy: -56.457
tors. eta vs tors. theta energy: -104.208
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: 3, replica: 1
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -1197.887867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.887867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.776976 (E_RNA)
where:
Base-Base interactions energy: -846.957
where: short stacking energy: -328.076
Base-Backbone interact. energy: 1.200
local terms energy: -354.761406
where:
bonds (distance) C4'-P energy: -59.715
bonds (distance) P-C4' energy: -66.999
flat angles C4'-P-C4' energy: -76.360
flat angles P-C4'-P energy: -56.922
tors. eta vs tors. theta energy: -94.765
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -1131.998375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.998375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.470949 (E_RNA)
where:
Base-Base interactions energy: -792.968
where: short stacking energy: -329.598
Base-Backbone interact. energy: 0.276
local terms energy: -340.778724
where:
bonds (distance) C4'-P energy: -58.617
bonds (distance) P-C4' energy: -59.561
flat angles C4'-P-C4' energy: -73.794
flat angles P-C4'-P energy: -48.962
tors. eta vs tors. theta energy: -99.843
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: 5, replica: 5
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -1072.946125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.946125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.726671 (E_RNA)
where:
Base-Base interactions energy: -752.156
where: short stacking energy: -318.929
Base-Backbone interact. energy: -1.094
local terms energy: -320.476563
where:
bonds (distance) C4'-P energy: -51.359
bonds (distance) P-C4' energy: -55.518
flat angles C4'-P-C4' energy: -70.151
flat angles P-C4'-P energy: -51.233
tors. eta vs tors. theta energy: -92.216
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: 6, replica: 3
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -1026.055587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.055587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.472916 (E_RNA)
where:
Base-Base interactions energy: -751.558
where: short stacking energy: -314.054
Base-Backbone interact. energy: -0.252
local terms energy: -274.662474
where:
bonds (distance) C4'-P energy: -40.739
bonds (distance) P-C4' energy: -46.187
flat angles C4'-P-C4' energy: -57.360
flat angles P-C4'-P energy: -42.136
tors. eta vs tors. theta energy: -88.239
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: 7, replica: 6
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -938.148722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.148722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.759013 (E_RNA)
where:
Base-Base interactions energy: -667.210
where: short stacking energy: -266.802
Base-Backbone interact. energy: -1.824
local terms energy: -274.901798
where:
bonds (distance) C4'-P energy: -59.507
bonds (distance) P-C4' energy: -48.009
flat angles C4'-P-C4' energy: -65.123
flat angles P-C4'-P energy: -35.028
tors. eta vs tors. theta energy: -67.235
Dist. restrs. and SS energy: 4.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -859.583249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.583249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.930292 (E_RNA)
where:
Base-Base interactions energy: -621.733
where: short stacking energy: -243.896
Base-Backbone interact. energy: 1.676
local terms energy: -253.873252
where:
bonds (distance) C4'-P energy: -38.297
bonds (distance) P-C4' energy: -53.526
flat angles C4'-P-C4' energy: -61.530
flat angles P-C4'-P energy: -37.226
tors. eta vs tors. theta energy: -63.294
Dist. restrs. and SS energy: 14.347 (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: 317
Temperature: 0.900000
Total energy: -1259.588598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.588598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.225706 (E_RNA)
where:
Base-Base interactions energy: -899.597
where: short stacking energy: -370.418
Base-Backbone interact. energy: -0.142
local terms energy: -362.487319
where:
bonds (distance) C4'-P energy: -65.332
bonds (distance) P-C4' energy: -64.731
flat angles C4'-P-C4' energy: -73.133
flat angles P-C4'-P energy: -52.236
tors. eta vs tors. theta energy: -107.056
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -1244.808081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.808081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.497969 (E_RNA)
where:
Base-Base interactions energy: -887.970
where: short stacking energy: -381.895
Base-Backbone interact. energy: -0.330
local terms energy: -357.197708
where:
bonds (distance) C4'-P energy: -61.867
bonds (distance) P-C4' energy: -68.627
flat angles C4'-P-C4' energy: -74.882
flat angles P-C4'-P energy: -50.428
tors. eta vs tors. theta energy: -101.393
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: 3, replica: 7
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -1205.857527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.857527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.114340 (E_RNA)
where:
Base-Base interactions energy: -870.806
where: short stacking energy: -345.760
Base-Backbone interact. energy: 0.676
local terms energy: -336.984487
where:
bonds (distance) C4'-P energy: -58.842
bonds (distance) P-C4' energy: -60.272
flat angles C4'-P-C4' energy: -74.671
flat angles P-C4'-P energy: -40.372
tors. eta vs tors. theta energy: -102.826
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -1176.971315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.971315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.285401 (E_RNA)
where:
Base-Base interactions energy: -827.816
where: short stacking energy: -348.175
Base-Backbone interact. energy: -0.759
local terms energy: -348.710312
where:
bonds (distance) C4'-P energy: -61.445
bonds (distance) P-C4' energy: -62.779
flat angles C4'-P-C4' energy: -68.984
flat angles P-C4'-P energy: -54.588
tors. eta vs tors. theta energy: -100.915
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: 5
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -1064.020852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.020852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.233292 (E_RNA)
where:
Base-Base interactions energy: -748.526
where: short stacking energy: -305.791
Base-Backbone interact. energy: -1.336
local terms energy: -315.371604
where:
bonds (distance) C4'-P energy: -59.207
bonds (distance) P-C4' energy: -61.884
flat angles C4'-P-C4' energy: -66.045
flat angles P-C4'-P energy: -35.912
tors. eta vs tors. theta energy: -92.324
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -1035.291031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.291031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.510220 (E_RNA)
where:
Base-Base interactions energy: -730.622
where: short stacking energy: -297.647
Base-Backbone interact. energy: -0.352
local terms energy: -305.535587
where:
bonds (distance) C4'-P energy: -62.178
bonds (distance) P-C4' energy: -36.425
flat angles C4'-P-C4' energy: -65.826
flat angles P-C4'-P energy: -50.613
tors. eta vs tors. theta energy: -90.494
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: 7, replica: 6
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -939.663133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.663133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.290413 (E_RNA)
where:
Base-Base interactions energy: -670.411
where: short stacking energy: -274.046
Base-Backbone interact. energy: -0.986
local terms energy: -270.892723
where:
bonds (distance) C4'-P energy: -51.214
bonds (distance) P-C4' energy: -50.657
flat angles C4'-P-C4' energy: -49.148
flat angles P-C4'-P energy: -44.262
tors. eta vs tors. theta energy: -75.613
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -857.834315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.834315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.260523 (E_RNA)
where:
Base-Base interactions energy: -613.881
where: short stacking energy: -250.357
Base-Backbone interact. energy: -0.553
local terms energy: -259.826952
where:
bonds (distance) C4'-P energy: -49.422
bonds (distance) P-C4' energy: -51.522
flat angles C4'-P-C4' energy: -67.787
flat angles P-C4'-P energy: -29.368
tors. eta vs tors. theta energy: -61.727
Dist. restrs. and SS energy: 16.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1264.807286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.807286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.932416 (E_RNA)
where:
Base-Base interactions energy: -890.585
where: short stacking energy: -362.510
Base-Backbone interact. energy: -2.262
local terms energy: -375.085854
where:
bonds (distance) C4'-P energy: -67.554
bonds (distance) P-C4' energy: -71.538
flat angles C4'-P-C4' energy: -76.055
flat angles P-C4'-P energy: -50.179
tors. eta vs tors. theta energy: -109.760
Dist. restrs. and SS energy: 3.125 (S_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: 318
Temperature: 0.964286
Total energy: -1229.804397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.804397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.116225 (E_RNA)
where:
Base-Base interactions energy: -874.964
where: short stacking energy: -354.021
Base-Backbone interact. energy: -1.331
local terms energy: -354.820893
where:
bonds (distance) C4'-P energy: -56.110
bonds (distance) P-C4' energy: -70.498
flat angles C4'-P-C4' energy: -77.838
flat angles P-C4'-P energy: -50.481
tors. eta vs tors. theta energy: -99.894
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -1220.389723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.389723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.307309 (E_RNA)
where:
Base-Base interactions energy: -872.601
where: short stacking energy: -352.579
Base-Backbone interact. energy: 0.466
local terms energy: -350.171941
where:
bonds (distance) C4'-P energy: -59.033
bonds (distance) P-C4' energy: -66.867
flat angles C4'-P-C4' energy: -64.096
flat angles P-C4'-P energy: -55.388
tors. eta vs tors. theta energy: -104.788
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -1161.294057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.294057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.039399 (E_RNA)
where:
Base-Base interactions energy: -803.210
where: short stacking energy: -345.545
Base-Backbone interact. energy: -0.328
local terms energy: -358.500685
where:
bonds (distance) C4'-P energy: -72.292
bonds (distance) P-C4' energy: -68.206
flat angles C4'-P-C4' energy: -72.527
flat angles P-C4'-P energy: -43.864
tors. eta vs tors. theta energy: -101.611
Dist. restrs. and SS energy: 0.745 (S_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: 318
Temperature: 1.157143
Total energy: -1109.080620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.080620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.871864 (E_RNA)
where:
Base-Base interactions energy: -778.834
where: short stacking energy: -323.312
Base-Backbone interact. energy: -0.260
local terms energy: -330.777719
where:
bonds (distance) C4'-P energy: -53.961
bonds (distance) P-C4' energy: -66.819
flat angles C4'-P-C4' energy: -67.622
flat angles P-C4'-P energy: -52.376
tors. eta vs tors. theta energy: -90.000
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: 6, replica: 3
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -1065.304558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.304558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.891499 (E_RNA)
where:
Base-Base interactions energy: -761.403
where: short stacking energy: -310.475
Base-Backbone interact. energy: -0.619
local terms energy: -303.869568
where:
bonds (distance) C4'-P energy: -43.300
bonds (distance) P-C4' energy: -57.779
flat angles C4'-P-C4' energy: -69.669
flat angles P-C4'-P energy: -45.225
tors. eta vs tors. theta energy: -87.897
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: 6
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -939.929433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.929433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.009058 (E_RNA)
where:
Base-Base interactions energy: -699.784
where: short stacking energy: -279.570
Base-Backbone interact. energy: 2.648
local terms energy: -246.872495
where:
bonds (distance) C4'-P energy: -38.886
bonds (distance) P-C4' energy: -52.313
flat angles C4'-P-C4' energy: -58.068
flat angles P-C4'-P energy: -26.783
tors. eta vs tors. theta energy: -70.822
Dist. restrs. and SS energy: 4.080 (S_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: 318
Temperature: 1.350000
Total energy: -837.914460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.914460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.833649 (E_RNA)
where:
Base-Base interactions energy: -619.534
where: short stacking energy: -240.483
Base-Backbone interact. energy: 1.244
local terms energy: -232.543798
where:
bonds (distance) C4'-P energy: -47.909
bonds (distance) P-C4' energy: -48.361
flat angles C4'-P-C4' energy: -48.367
flat angles P-C4'-P energy: -13.150
tors. eta vs tors. theta energy: -74.758
Dist. restrs. and SS energy: 12.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1260.796216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.796216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.074436 (E_RNA)
where:
Base-Base interactions energy: -891.896
where: short stacking energy: -364.164
Base-Backbone interact. energy: -0.091
local terms energy: -372.086607
where:
bonds (distance) C4'-P energy: -62.021
bonds (distance) P-C4' energy: -69.674
flat angles C4'-P-C4' energy: -72.224
flat angles P-C4'-P energy: -56.316
tors. eta vs tors. theta energy: -111.851
Dist. restrs. and SS energy: 3.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -1218.908968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.908968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.864829 (E_RNA)
where:
Base-Base interactions energy: -874.436
where: short stacking energy: -351.877
Base-Backbone interact. energy: -0.362
local terms energy: -345.066083
where:
bonds (distance) C4'-P energy: -60.070
bonds (distance) P-C4' energy: -63.078
flat angles C4'-P-C4' energy: -79.172
flat angles P-C4'-P energy: -43.767
tors. eta vs tors. theta energy: -98.978
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: 3, replica: 7
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -1223.433115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.433115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.320691 (E_RNA)
where:
Base-Base interactions energy: -889.748
where: short stacking energy: -356.583
Base-Backbone interact. energy: -1.070
local terms energy: -333.502217
where:
bonds (distance) C4'-P energy: -51.112
bonds (distance) P-C4' energy: -59.368
flat angles C4'-P-C4' energy: -67.897
flat angles P-C4'-P energy: -51.715
tors. eta vs tors. theta energy: -103.409
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: 4, replica: 4
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -1148.382734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.382734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.417911 (E_RNA)
where:
Base-Base interactions energy: -802.997
where: short stacking energy: -334.266
Base-Backbone interact. energy: -0.006
local terms energy: -346.415146
where:
bonds (distance) C4'-P energy: -58.088
bonds (distance) P-C4' energy: -67.819
flat angles C4'-P-C4' energy: -78.751
flat angles P-C4'-P energy: -46.152
tors. eta vs tors. theta energy: -95.606
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -1070.068230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.068230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.838989 (E_RNA)
where:
Base-Base interactions energy: -748.860
where: short stacking energy: -309.160
Base-Backbone interact. energy: -1.945
local terms energy: -321.033835
where:
bonds (distance) C4'-P energy: -63.754
bonds (distance) P-C4' energy: -59.451
flat angles C4'-P-C4' energy: -68.170
flat angles P-C4'-P energy: -38.675
tors. eta vs tors. theta energy: -90.984
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -1091.131728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.131728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.611222 (E_RNA)
where:
Base-Base interactions energy: -772.807
where: short stacking energy: -312.827
Base-Backbone interact. energy: 1.342
local terms energy: -320.146143
where:
bonds (distance) C4'-P energy: -61.656
bonds (distance) P-C4' energy: -52.537
flat angles C4'-P-C4' energy: -55.842
flat angles P-C4'-P energy: -47.369
tors. eta vs tors. theta energy: -102.742
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: 6
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -957.981859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.981859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.793043 (E_RNA)
where:
Base-Base interactions energy: -670.717
where: short stacking energy: -272.651
Base-Backbone interact. energy: 0.709
local terms energy: -291.784248
where:
bonds (distance) C4'-P energy: -54.550
bonds (distance) P-C4' energy: -57.193
flat angles C4'-P-C4' energy: -66.304
flat angles P-C4'-P energy: -44.590
tors. eta vs tors. theta energy: -69.147
Dist. restrs. and SS energy: 3.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -851.748874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.748874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.678101 (E_RNA)
where:
Base-Base interactions energy: -629.868
where: short stacking energy: -242.846
Base-Backbone interact. energy: -3.217
local terms energy: -227.592959
where:
bonds (distance) C4'-P energy: -46.045
bonds (distance) P-C4' energy: -34.461
flat angles C4'-P-C4' energy: -51.791
flat angles P-C4'-P energy: -37.572
tors. eta vs tors. theta energy: -57.723
Dist. restrs. and SS energy: 8.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1285.308295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.308295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.349089 (E_RNA)
where:
Base-Base interactions energy: -910.447
where: short stacking energy: -372.181
Base-Backbone interact. energy: -0.803
local terms energy: -377.099007
where:
bonds (distance) C4'-P energy: -62.391
bonds (distance) P-C4' energy: -70.832
flat angles C4'-P-C4' energy: -77.714
flat angles P-C4'-P energy: -53.729
tors. eta vs tors. theta energy: -112.434
Dist. restrs. and SS energy: 3.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -1239.159003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.159003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.525763 (E_RNA)
where:
Base-Base interactions energy: -870.499
where: short stacking energy: -353.992
Base-Backbone interact. energy: 0.461
local terms energy: -369.487251
where:
bonds (distance) C4'-P energy: -55.654
bonds (distance) P-C4' energy: -73.876
flat angles C4'-P-C4' energy: -82.607
flat angles P-C4'-P energy: -49.351
tors. eta vs tors. theta energy: -107.999
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: 3, replica: 7
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -1233.000071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.000071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.500169 (E_RNA)
where:
Base-Base interactions energy: -883.570
where: short stacking energy: -342.173
Base-Backbone interact. energy: -1.257
local terms energy: -348.673068
where:
bonds (distance) C4'-P energy: -51.947
bonds (distance) P-C4' energy: -66.917
flat angles C4'-P-C4' energy: -76.161
flat angles P-C4'-P energy: -46.055
tors. eta vs tors. theta energy: -107.593
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: 4, replica: 4
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -1161.396533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.396533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.194078 (E_RNA)
where:
Base-Base interactions energy: -827.393
where: short stacking energy: -338.927
Base-Backbone interact. energy: -0.767
local terms energy: -334.033738
where:
bonds (distance) C4'-P energy: -52.634
bonds (distance) P-C4' energy: -57.974
flat angles C4'-P-C4' energy: -80.456
flat angles P-C4'-P energy: -48.963
tors. eta vs tors. theta energy: -94.008
Dist. restrs. and SS energy: 0.798 (S_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: 320
Temperature: 1.157143
Total energy: -1121.719990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.719990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.950268 (E_RNA)
where:
Base-Base interactions energy: -795.396
where: short stacking energy: -317.423
Base-Backbone interact. energy: -0.848
local terms energy: -326.707092
where:
bonds (distance) C4'-P energy: -43.807
bonds (distance) P-C4' energy: -63.349
flat angles C4'-P-C4' energy: -68.684
flat angles P-C4'-P energy: -54.902
tors. eta vs tors. theta energy: -95.966
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -1049.083937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.083937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.812048 (E_RNA)
where:
Base-Base interactions energy: -743.249
where: short stacking energy: -285.113
Base-Backbone interact. energy: -0.788
local terms energy: -305.774627
where:
bonds (distance) C4'-P energy: -57.915
bonds (distance) P-C4' energy: -63.271
flat angles C4'-P-C4' energy: -67.472
flat angles P-C4'-P energy: -30.809
tors. eta vs tors. theta energy: -86.307
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: 7, replica: 6
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -945.913294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.913294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.572868 (E_RNA)
where:
Base-Base interactions energy: -673.196
where: short stacking energy: -262.810
Base-Backbone interact. energy: 0.234
local terms energy: -278.610587
where:
bonds (distance) C4'-P energy: -52.388
bonds (distance) P-C4' energy: -45.563
flat angles C4'-P-C4' energy: -57.865
flat angles P-C4'-P energy: -52.255
tors. eta vs tors. theta energy: -70.539
Dist. restrs. and SS energy: 5.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -810.599942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.599942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.927674 (E_RNA)
where:
Base-Base interactions energy: -598.045
where: short stacking energy: -232.578
Base-Backbone interact. energy: 1.687
local terms energy: -225.569897
where:
bonds (distance) C4'-P energy: -52.860
bonds (distance) P-C4' energy: -40.080
flat angles C4'-P-C4' energy: -42.083
flat angles P-C4'-P energy: -29.335
tors. eta vs tors. theta energy: -61.211
Dist. restrs. and SS energy: 11.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1270.637001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.637001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.315132 (E_RNA)
where:
Base-Base interactions energy: -905.134
where: short stacking energy: -374.074
Base-Backbone interact. energy: 1.428
local terms energy: -369.609392
where:
bonds (distance) C4'-P energy: -60.162
bonds (distance) P-C4' energy: -65.743
flat angles C4'-P-C4' energy: -77.135
flat angles P-C4'-P energy: -56.537
tors. eta vs tors. theta energy: -110.032
Dist. restrs. and SS energy: 2.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -1249.222518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.222518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.879970 (E_RNA)
where:
Base-Base interactions energy: -884.446
where: short stacking energy: -347.535
Base-Backbone interact. energy: 0.215
local terms energy: -365.649026
where:
bonds (distance) C4'-P energy: -52.579
bonds (distance) P-C4' energy: -70.170
flat angles C4'-P-C4' energy: -75.509
flat angles P-C4'-P energy: -59.544
tors. eta vs tors. theta energy: -107.847
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: 3, replica: 1
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -1179.321984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.321984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.460597 (E_RNA)
where:
Base-Base interactions energy: -841.781
where: short stacking energy: -341.898
Base-Backbone interact. energy: -0.832
local terms energy: -337.847811
where:
bonds (distance) C4'-P energy: -55.250
bonds (distance) P-C4' energy: -62.169
flat angles C4'-P-C4' energy: -67.209
flat angles P-C4'-P energy: -48.788
tors. eta vs tors. theta energy: -104.433
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: 4, replica: 4
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -1168.938833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.938833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.407322 (E_RNA)
where:
Base-Base interactions energy: -819.458
where: short stacking energy: -331.582
Base-Backbone interact. energy: -0.615
local terms energy: -349.333640
where:
bonds (distance) C4'-P energy: -64.338
bonds (distance) P-C4' energy: -59.036
flat angles C4'-P-C4' energy: -72.776
flat angles P-C4'-P energy: -54.961
tors. eta vs tors. theta energy: -98.222
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: 321
Temperature: 1.157143
Total energy: -1072.268479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.268479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.737374 (E_RNA)
where:
Base-Base interactions energy: -750.496
where: short stacking energy: -303.228
Base-Backbone interact. energy: -0.262
local terms energy: -321.979556
where:
bonds (distance) C4'-P energy: -63.164
bonds (distance) P-C4' energy: -64.175
flat angles C4'-P-C4' energy: -61.904
flat angles P-C4'-P energy: -46.199
tors. eta vs tors. theta energy: -86.537
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: 6, replica: 5
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -1049.130022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.130022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.389172 (E_RNA)
where:
Base-Base interactions energy: -742.969
where: short stacking energy: -301.522
Base-Backbone interact. energy: -0.986
local terms energy: -306.434739
where:
bonds (distance) C4'-P energy: -63.041
bonds (distance) P-C4' energy: -49.606
flat angles C4'-P-C4' energy: -60.443
flat angles P-C4'-P energy: -46.013
tors. eta vs tors. theta energy: -87.332
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: 7, replica: 6
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -955.489491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.489491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.550952 (E_RNA)
where:
Base-Base interactions energy: -696.261
where: short stacking energy: -284.602
Base-Backbone interact. energy: -0.384
local terms energy: -265.906201
where:
bonds (distance) C4'-P energy: -42.482
bonds (distance) P-C4' energy: -48.942
flat angles C4'-P-C4' energy: -60.364
flat angles P-C4'-P energy: -35.715
tors. eta vs tors. theta energy: -78.404
Dist. restrs. and SS energy: 7.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -802.584429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.584429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.795670 (E_RNA)
where:
Base-Base interactions energy: -576.782
where: short stacking energy: -221.972
Base-Backbone interact. energy: -2.562
local terms energy: -232.451519
where:
bonds (distance) C4'-P energy: -39.214
bonds (distance) P-C4' energy: -54.869
flat angles C4'-P-C4' energy: -49.197
flat angles P-C4'-P energy: -35.630
tors. eta vs tors. theta energy: -53.542
Dist. restrs. and SS energy: 9.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1276.817120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.817120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.926567 (E_RNA)
where:
Base-Base interactions energy: -898.759
where: short stacking energy: -366.920
Base-Backbone interact. energy: -1.854
local terms energy: -379.313501
where:
bonds (distance) C4'-P energy: -58.456
bonds (distance) P-C4' energy: -68.702
flat angles C4'-P-C4' energy: -82.985
flat angles P-C4'-P energy: -53.634
tors. eta vs tors. theta energy: -115.538
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -1251.484879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.484879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.966927 (E_RNA)
where:
Base-Base interactions energy: -902.797
where: short stacking energy: -379.375
Base-Backbone interact. energy: -0.979
local terms energy: -348.191359
where:
bonds (distance) C4'-P energy: -62.337
bonds (distance) P-C4' energy: -52.866
flat angles C4'-P-C4' energy: -73.049
flat angles P-C4'-P energy: -54.435
tors. eta vs tors. theta energy: -105.504
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: 1
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -1189.277084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.277084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.445721 (E_RNA)
where:
Base-Base interactions energy: -851.539
where: short stacking energy: -352.021
Base-Backbone interact. energy: 1.163
local terms energy: -340.069976
where:
bonds (distance) C4'-P energy: -50.491
bonds (distance) P-C4' energy: -70.836
flat angles C4'-P-C4' energy: -66.641
flat angles P-C4'-P energy: -51.156
tors. eta vs tors. theta energy: -100.946
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -1170.105737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.105737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.812331 (E_RNA)
where:
Base-Base interactions energy: -835.075
where: short stacking energy: -317.897
Base-Backbone interact. energy: -1.910
local terms energy: -333.827041
where:
bonds (distance) C4'-P energy: -64.865
bonds (distance) P-C4' energy: -63.765
flat angles C4'-P-C4' energy: -68.597
flat angles P-C4'-P energy: -50.877
tors. eta vs tors. theta energy: -85.723
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: 5, replica: 3
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -1075.963771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.963771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.682519 (E_RNA)
where:
Base-Base interactions energy: -765.585
where: short stacking energy: -312.306
Base-Backbone interact. energy: 7.818
local terms energy: -318.915605
where:
bonds (distance) C4'-P energy: -61.562
bonds (distance) P-C4' energy: -59.108
flat angles C4'-P-C4' energy: -64.252
flat angles P-C4'-P energy: -50.198
tors. eta vs tors. theta energy: -83.796
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: 6, replica: 5
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -1038.121397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.121397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.533377 (E_RNA)
where:
Base-Base interactions energy: -715.459
where: short stacking energy: -294.430
Base-Backbone interact. energy: -0.298
local terms energy: -322.776563
where:
bonds (distance) C4'-P energy: -60.920
bonds (distance) P-C4' energy: -60.311
flat angles C4'-P-C4' energy: -65.871
flat angles P-C4'-P energy: -45.674
tors. eta vs tors. theta energy: -90.000
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: 7, replica: 6
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -950.285425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.285425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.345902 (E_RNA)
where:
Base-Base interactions energy: -674.252
where: short stacking energy: -262.915
Base-Backbone interact. energy: -0.845
local terms energy: -280.248819
where:
bonds (distance) C4'-P energy: -55.125
bonds (distance) P-C4' energy: -52.486
flat angles C4'-P-C4' energy: -60.895
flat angles P-C4'-P energy: -43.796
tors. eta vs tors. theta energy: -67.947
Dist. restrs. and SS energy: 5.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -797.613338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.613338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.343677 (E_RNA)
where:
Base-Base interactions energy: -562.454
where: short stacking energy: -208.418
Base-Backbone interact. energy: -1.114
local terms energy: -239.775050
where:
bonds (distance) C4'-P energy: -50.097
bonds (distance) P-C4' energy: -49.523
flat angles C4'-P-C4' energy: -68.710
flat angles P-C4'-P energy: -26.585
tors. eta vs tors. theta energy: -44.860
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -1281.555954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.555954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.041091 (E_RNA)
where:
Base-Base interactions energy: -901.423
where: short stacking energy: -377.257
Base-Backbone interact. energy: 0.801
local terms energy: -383.419428
where:
bonds (distance) C4'-P energy: -76.616
bonds (distance) P-C4' energy: -69.087
flat angles C4'-P-C4' energy: -73.220
flat angles P-C4'-P energy: -50.363
tors. eta vs tors. theta energy: -114.133
Dist. restrs. and SS energy: 2.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -1255.733321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.733321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.499719 (E_RNA)
where:
Base-Base interactions energy: -889.155
where: short stacking energy: -356.276
Base-Backbone interact. energy: -1.023
local terms energy: -366.321984
where:
bonds (distance) C4'-P energy: -69.189
bonds (distance) P-C4' energy: -65.675
flat angles C4'-P-C4' energy: -76.873
flat angles P-C4'-P energy: -54.631
tors. eta vs tors. theta energy: -99.955
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: 3, replica: 1
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -1208.905235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.905235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.796898 (E_RNA)
where:
Base-Base interactions energy: -842.798
where: short stacking energy: -345.001
Base-Backbone interact. energy: -0.778
local terms energy: -366.221560
where:
bonds (distance) C4'-P energy: -64.847
bonds (distance) P-C4' energy: -61.691
flat angles C4'-P-C4' energy: -80.504
flat angles P-C4'-P energy: -53.549
tors. eta vs tors. theta energy: -105.631
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: 4, replica: 4
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -1163.109658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.109658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.546431 (E_RNA)
where:
Base-Base interactions energy: -828.789
where: short stacking energy: -329.529
Base-Backbone interact. energy: 0.303
local terms energy: -335.060052
where:
bonds (distance) C4'-P energy: -64.365
bonds (distance) P-C4' energy: -57.042
flat angles C4'-P-C4' energy: -68.031
flat angles P-C4'-P energy: -50.343
tors. eta vs tors. theta energy: -95.280
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: 5, replica: 3
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -1051.685521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.685521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.104437 (E_RNA)
where:
Base-Base interactions energy: -733.390
where: short stacking energy: -307.201
Base-Backbone interact. energy: -0.115
local terms energy: -319.600041
where:
bonds (distance) C4'-P energy: -52.658
bonds (distance) P-C4' energy: -61.167
flat angles C4'-P-C4' energy: -71.869
flat angles P-C4'-P energy: -44.012
tors. eta vs tors. theta energy: -89.893
Dist. restrs. and SS energy: 1.419 (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: 5
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -1054.828842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.828842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.143822 (E_RNA)
where:
Base-Base interactions energy: -728.018
where: short stacking energy: -310.304
Base-Backbone interact. energy: -0.415
local terms energy: -327.711279
where:
bonds (distance) C4'-P energy: -67.396
bonds (distance) P-C4' energy: -64.398
flat angles C4'-P-C4' energy: -61.120
flat angles P-C4'-P energy: -44.247
tors. eta vs tors. theta energy: -90.550
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: 7, replica: 6
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -936.136535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.136535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.126399 (E_RNA)
where:
Base-Base interactions energy: -669.845
where: short stacking energy: -273.540
Base-Backbone interact. energy: 3.995
local terms energy: -275.276808
where:
bonds (distance) C4'-P energy: -53.614
bonds (distance) P-C4' energy: -50.806
flat angles C4'-P-C4' energy: -65.313
flat angles P-C4'-P energy: -36.931
tors. eta vs tors. theta energy: -68.613
Dist. restrs. and SS energy: 4.990 (S_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: 323
Temperature: 1.350000
Total energy: -816.950253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.950253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.386510 (E_RNA)
where:
Base-Base interactions energy: -578.454
where: short stacking energy: -229.549
Base-Backbone interact. energy: 0.555
local terms energy: -253.487634
where:
bonds (distance) C4'-P energy: -63.229
bonds (distance) P-C4' energy: -55.982
flat angles C4'-P-C4' energy: -56.873
flat angles P-C4'-P energy: -28.226
tors. eta vs tors. theta energy: -49.177
Dist. restrs. and SS energy: 14.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1268.033753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.033753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.728744 (E_RNA)
where:
Base-Base interactions energy: -894.113
where: short stacking energy: -367.846
Base-Backbone interact. energy: -1.744
local terms energy: -374.871291
where:
bonds (distance) C4'-P energy: -63.574
bonds (distance) P-C4' energy: -62.842
flat angles C4'-P-C4' energy: -83.333
flat angles P-C4'-P energy: -53.351
tors. eta vs tors. theta energy: -111.771
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -1258.696147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.696147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.025693 (E_RNA)
where:
Base-Base interactions energy: -888.821
where: short stacking energy: -351.583
Base-Backbone interact. energy: -0.122
local terms energy: -370.083037
where:
bonds (distance) C4'-P energy: -77.099
bonds (distance) P-C4' energy: -72.372
flat angles C4'-P-C4' energy: -70.212
flat angles P-C4'-P energy: -48.112
tors. eta vs tors. theta energy: -102.288
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: 324
Temperature: 1.028571
Total energy: -1182.592464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.592464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.028158 (E_RNA)
where:
Base-Base interactions energy: -842.079
where: short stacking energy: -337.970
Base-Backbone interact. energy: 4.548
local terms energy: -346.496998
where:
bonds (distance) C4'-P energy: -60.065
bonds (distance) P-C4' energy: -66.475
flat angles C4'-P-C4' energy: -72.098
flat angles P-C4'-P energy: -58.609
tors. eta vs tors. theta energy: -89.249
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: 4
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -1118.459235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.459235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.370566 (E_RNA)
where:
Base-Base interactions energy: -810.441
where: short stacking energy: -335.286
Base-Backbone interact. energy: 0.754
local terms energy: -309.684069
where:
bonds (distance) C4'-P energy: -48.811
bonds (distance) P-C4' energy: -51.857
flat angles C4'-P-C4' energy: -66.818
flat angles P-C4'-P energy: -45.780
tors. eta vs tors. theta energy: -96.418
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -1061.589182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.589182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.590889 (E_RNA)
where:
Base-Base interactions energy: -735.535
where: short stacking energy: -298.321
Base-Backbone interact. energy: -0.870
local terms energy: -326.185618
where:
bonds (distance) C4'-P energy: -58.764
bonds (distance) P-C4' energy: -66.805
flat angles C4'-P-C4' energy: -74.159
flat angles P-C4'-P energy: -44.842
tors. eta vs tors. theta energy: -81.615
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -1053.539894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.539894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.396884 (E_RNA)
where:
Base-Base interactions energy: -747.872
where: short stacking energy: -312.033
Base-Backbone interact. energy: 5.272
local terms energy: -311.796879
where:
bonds (distance) C4'-P energy: -52.077
bonds (distance) P-C4' energy: -60.061
flat angles C4'-P-C4' energy: -66.856
flat angles P-C4'-P energy: -47.374
tors. eta vs tors. theta energy: -85.428
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: 7, replica: 6
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -952.967601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.967601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.000368 (E_RNA)
where:
Base-Base interactions energy: -675.632
where: short stacking energy: -273.028
Base-Backbone interact. energy: -1.226
local terms energy: -283.141981
where:
bonds (distance) C4'-P energy: -59.983
bonds (distance) P-C4' energy: -44.920
flat angles C4'-P-C4' energy: -54.647
flat angles P-C4'-P energy: -45.852
tors. eta vs tors. theta energy: -77.739
Dist. restrs. and SS energy: 7.033 (S_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: 324
Temperature: 1.350000
Total energy: -794.575073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.575073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.435073 (E_RNA)
where:
Base-Base interactions energy: -554.802
where: short stacking energy: -215.633
Base-Backbone interact. energy: -1.221
local terms energy: -252.412237
where:
bonds (distance) C4'-P energy: -45.836
bonds (distance) P-C4' energy: -48.787
flat angles C4'-P-C4' energy: -59.442
flat angles P-C4'-P energy: -39.992
tors. eta vs tors. theta energy: -58.355
Dist. restrs. and SS energy: 13.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1259.904427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.904427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.711952 (E_RNA)
where:
Base-Base interactions energy: -910.555
where: short stacking energy: -376.090
Base-Backbone interact. energy: -0.450
local terms energy: -350.707379
where:
bonds (distance) C4'-P energy: -53.752
bonds (distance) P-C4' energy: -62.248
flat angles C4'-P-C4' energy: -72.062
flat angles P-C4'-P energy: -51.632
tors. eta vs tors. theta energy: -111.014
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -1254.411873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.411873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.633571 (E_RNA)
where:
Base-Base interactions energy: -909.315
where: short stacking energy: -353.769
Base-Backbone interact. energy: -0.406
local terms energy: -344.913044
where:
bonds (distance) C4'-P energy: -55.106
bonds (distance) P-C4' energy: -67.788
flat angles C4'-P-C4' energy: -71.388
flat angles P-C4'-P energy: -46.236
tors. eta vs tors. theta energy: -104.396
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: 3, replica: 1
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -1226.178901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.178901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.636812 (E_RNA)
where:
Base-Base interactions energy: -867.132
where: short stacking energy: -358.169
Base-Backbone interact. energy: -0.133
local terms energy: -359.371176
where:
bonds (distance) C4'-P energy: -61.046
bonds (distance) P-C4' energy: -67.360
flat angles C4'-P-C4' energy: -76.618
flat angles P-C4'-P energy: -53.855
tors. eta vs tors. theta energy: -100.492
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: 4
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -1133.684512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.684512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.741579 (E_RNA)
where:
Base-Base interactions energy: -784.733
where: short stacking energy: -332.852
Base-Backbone interact. energy: -0.442
local terms energy: -349.565948
where:
bonds (distance) C4'-P energy: -67.603
bonds (distance) P-C4' energy: -58.979
flat angles C4'-P-C4' energy: -76.894
flat angles P-C4'-P energy: -51.434
tors. eta vs tors. theta energy: -94.656
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -1068.756508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.756508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.883096 (E_RNA)
where:
Base-Base interactions energy: -752.301
where: short stacking energy: -312.989
Base-Backbone interact. energy: -0.856
local terms energy: -317.726368
where:
bonds (distance) C4'-P energy: -57.113
bonds (distance) P-C4' energy: -64.587
flat angles C4'-P-C4' energy: -64.281
flat angles P-C4'-P energy: -53.868
tors. eta vs tors. theta energy: -77.878
Dist. restrs. and SS energy: 2.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -1063.433117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.433117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.089122 (E_RNA)
where:
Base-Base interactions energy: -751.154
where: short stacking energy: -306.956
Base-Backbone interact. energy: -0.217
local terms energy: -312.718245
where:
bonds (distance) C4'-P energy: -58.699
bonds (distance) P-C4' energy: -64.308
flat angles C4'-P-C4' energy: -62.651
flat angles P-C4'-P energy: -42.450
tors. eta vs tors. theta energy: -84.610
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: 6
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -933.354232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.354232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.566210 (E_RNA)
where:
Base-Base interactions energy: -652.819
where: short stacking energy: -277.207
Base-Backbone interact. energy: -0.358
local terms energy: -286.389492
where:
bonds (distance) C4'-P energy: -55.712
bonds (distance) P-C4' energy: -62.258
flat angles C4'-P-C4' energy: -58.007
flat angles P-C4'-P energy: -43.159
tors. eta vs tors. theta energy: -67.253
Dist. restrs. and SS energy: 6.212 (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: 2
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -822.261186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.261186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.751543 (E_RNA)
where:
Base-Base interactions energy: -574.235
where: short stacking energy: -232.849
Base-Backbone interact. energy: -0.508
local terms energy: -262.007701
where:
bonds (distance) C4'-P energy: -52.543
bonds (distance) P-C4' energy: -60.860
flat angles C4'-P-C4' energy: -59.649
flat angles P-C4'-P energy: -31.989
tors. eta vs tors. theta energy: -56.966
Dist. restrs. and SS energy: 14.490 (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: 7
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1286.937072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.937072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.335911 (E_RNA)
where:
Base-Base interactions energy: -932.259
where: short stacking energy: -365.422
Base-Backbone interact. energy: -1.661
local terms energy: -353.415392
where:
bonds (distance) C4'-P energy: -62.124
bonds (distance) P-C4' energy: -68.249
flat angles C4'-P-C4' energy: -68.265
flat angles P-C4'-P energy: -51.263
tors. eta vs tors. theta energy: -103.514
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: 8
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -1231.698004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.698004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.313758 (E_RNA)
where:
Base-Base interactions energy: -877.493
where: short stacking energy: -346.307
Base-Backbone interact. energy: 0.488
local terms energy: -356.307877
where:
bonds (distance) C4'-P energy: -60.919
bonds (distance) P-C4' energy: -57.472
flat angles C4'-P-C4' energy: -73.873
flat angles P-C4'-P energy: -56.859
tors. eta vs tors. theta energy: -107.185
Dist. restrs. and SS energy: 1.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -1205.301646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.301646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.659861 (E_RNA)
where:
Base-Base interactions energy: -850.764
where: short stacking energy: -344.323
Base-Backbone interact. energy: -0.750
local terms energy: -354.146071
where:
bonds (distance) C4'-P energy: -58.435
bonds (distance) P-C4' energy: -64.413
flat angles C4'-P-C4' energy: -74.090
flat angles P-C4'-P energy: -48.956
tors. eta vs tors. theta energy: -108.252
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: 4, replica: 4
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -1115.986214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.986214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.743630 (E_RNA)
where:
Base-Base interactions energy: -779.185
where: short stacking energy: -328.887
Base-Backbone interact. energy: -0.445
local terms energy: -337.113585
where:
bonds (distance) C4'-P energy: -59.054
bonds (distance) P-C4' energy: -58.665
flat angles C4'-P-C4' energy: -73.450
flat angles P-C4'-P energy: -52.148
tors. eta vs tors. theta energy: -93.795
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: 5
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -1061.430179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.430179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.389684 (E_RNA)
where:
Base-Base interactions energy: -731.119
where: short stacking energy: -286.686
Base-Backbone interact. energy: -2.012
local terms energy: -329.257907
where:
bonds (distance) C4'-P energy: -70.184
bonds (distance) P-C4' energy: -57.482
flat angles C4'-P-C4' energy: -71.178
flat angles P-C4'-P energy: -47.362
tors. eta vs tors. theta energy: -83.052
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: 6, replica: 3
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -1049.593872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.593872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.781663 (E_RNA)
where:
Base-Base interactions energy: -744.988
where: short stacking energy: -305.539
Base-Backbone interact. energy: -0.488
local terms energy: -305.305741
where:
bonds (distance) C4'-P energy: -52.221
bonds (distance) P-C4' energy: -61.884
flat angles C4'-P-C4' energy: -69.903
flat angles P-C4'-P energy: -36.067
tors. eta vs tors. theta energy: -85.231
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -960.764317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.764317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.284175 (E_RNA)
where:
Base-Base interactions energy: -694.309
where: short stacking energy: -280.426
Base-Backbone interact. energy: -0.120
local terms energy: -268.855643
where:
bonds (distance) C4'-P energy: -42.628
bonds (distance) P-C4' energy: -39.753
flat angles C4'-P-C4' energy: -71.599
flat angles P-C4'-P energy: -48.247
tors. eta vs tors. theta energy: -66.629
Dist. restrs. and SS energy: 2.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -839.288022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.288022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.574631 (E_RNA)
where:
Base-Base interactions energy: -615.394
where: short stacking energy: -223.034
Base-Backbone interact. energy: 5.388
local terms energy: -243.568471
where:
bonds (distance) C4'-P energy: -53.156
bonds (distance) P-C4' energy: -40.437
flat angles C4'-P-C4' energy: -52.024
flat angles P-C4'-P energy: -33.012
tors. eta vs tors. theta energy: -64.940
Dist. restrs. and SS energy: 14.287 (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: 7
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1291.711126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.711126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.073732 (E_RNA)
where:
Base-Base interactions energy: -915.258
where: short stacking energy: -373.331
Base-Backbone interact. energy: -0.488
local terms energy: -376.327831
where:
bonds (distance) C4'-P energy: -62.209
bonds (distance) P-C4' energy: -70.773
flat angles C4'-P-C4' energy: -73.998
flat angles P-C4'-P energy: -57.247
tors. eta vs tors. theta energy: -112.100
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: 1
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -1251.666230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.666230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.359468 (E_RNA)
where:
Base-Base interactions energy: -886.661
where: short stacking energy: -365.681
Base-Backbone interact. energy: -0.456
local terms energy: -367.047081
where:
bonds (distance) C4'-P energy: -66.768
bonds (distance) P-C4' energy: -72.070
flat angles C4'-P-C4' energy: -73.409
flat angles P-C4'-P energy: -47.166
tors. eta vs tors. theta energy: -107.633
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -1209.832304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.832304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.655469 (E_RNA)
where:
Base-Base interactions energy: -868.061
where: short stacking energy: -352.099
Base-Backbone interact. energy: 1.032
local terms energy: -345.625971
where:
bonds (distance) C4'-P energy: -58.384
bonds (distance) P-C4' energy: -60.598
flat angles C4'-P-C4' energy: -79.308
flat angles P-C4'-P energy: -39.812
tors. eta vs tors. theta energy: -107.523
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -1131.533774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.533774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.399632 (E_RNA)
where:
Base-Base interactions energy: -804.181
where: short stacking energy: -334.800
Base-Backbone interact. energy: -0.315
local terms energy: -327.903785
where:
bonds (distance) C4'-P energy: -60.044
bonds (distance) P-C4' energy: -61.613
flat angles C4'-P-C4' energy: -71.425
flat angles P-C4'-P energy: -42.606
tors. eta vs tors. theta energy: -92.216
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: 5
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -1060.164188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.164188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.963707 (E_RNA)
where:
Base-Base interactions energy: -748.047
where: short stacking energy: -298.460
Base-Backbone interact. energy: -0.565
local terms energy: -312.352259
where:
bonds (distance) C4'-P energy: -60.850
bonds (distance) P-C4' energy: -63.811
flat angles C4'-P-C4' energy: -65.468
flat angles P-C4'-P energy: -45.090
tors. eta vs tors. theta energy: -77.133
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: 6, replica: 3
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -1056.117003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.117003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.038433 (E_RNA)
where:
Base-Base interactions energy: -758.728
where: short stacking energy: -305.698
Base-Backbone interact. energy: -0.515
local terms energy: -297.795833
where:
bonds (distance) C4'-P energy: -50.820
bonds (distance) P-C4' energy: -53.126
flat angles C4'-P-C4' energy: -77.503
flat angles P-C4'-P energy: -40.942
tors. eta vs tors. theta energy: -75.405
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: 6
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -931.499148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.499148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.000671 (E_RNA)
where:
Base-Base interactions energy: -656.157
where: short stacking energy: -262.693
Base-Backbone interact. energy: -1.349
local terms energy: -277.495250
where:
bonds (distance) C4'-P energy: -47.851
bonds (distance) P-C4' energy: -50.772
flat angles C4'-P-C4' energy: -69.826
flat angles P-C4'-P energy: -43.596
tors. eta vs tors. theta energy: -65.450
Dist. restrs. and SS energy: 3.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -887.901469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.901469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.071651 (E_RNA)
where:
Base-Base interactions energy: -627.398
where: short stacking energy: -252.533
Base-Backbone interact. energy: -1.030
local terms energy: -270.643501
where:
bonds (distance) C4'-P energy: -56.296
bonds (distance) P-C4' energy: -48.004
flat angles C4'-P-C4' energy: -66.935
flat angles P-C4'-P energy: -28.649
tors. eta vs tors. theta energy: -70.759
Dist. restrs. and SS energy: 11.170 (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: 7
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1267.951224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.951224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.755691 (E_RNA)
where:
Base-Base interactions energy: -910.129
where: short stacking energy: -366.775
Base-Backbone interact. energy: -0.762
local terms energy: -357.864457
where:
bonds (distance) C4'-P energy: -60.957
bonds (distance) P-C4' energy: -67.119
flat angles C4'-P-C4' energy: -74.951
flat angles P-C4'-P energy: -52.667
tors. eta vs tors. theta energy: -102.169
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: 2, replica: 1
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -1243.283613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.283613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.086959 (E_RNA)
where:
Base-Base interactions energy: -861.827
where: short stacking energy: -350.149
Base-Backbone interact. energy: -0.158
local terms energy: -382.101660
where:
bonds (distance) C4'-P energy: -71.216
bonds (distance) P-C4' energy: -65.310
flat angles C4'-P-C4' energy: -82.763
flat angles P-C4'-P energy: -55.109
tors. eta vs tors. theta energy: -107.703
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -1207.410362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.410362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.390546 (E_RNA)
where:
Base-Base interactions energy: -876.487
where: short stacking energy: -350.916
Base-Backbone interact. energy: 1.735
local terms energy: -335.638760
where:
bonds (distance) C4'-P energy: -56.227
bonds (distance) P-C4' energy: -57.054
flat angles C4'-P-C4' energy: -71.102
flat angles P-C4'-P energy: -46.386
tors. eta vs tors. theta energy: -104.869
Dist. restrs. and SS energy: 2.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -1101.325234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.325234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.354858 (E_RNA)
where:
Base-Base interactions energy: -777.442
where: short stacking energy: -329.806
Base-Backbone interact. energy: -0.553
local terms energy: -324.359182
where:
bonds (distance) C4'-P energy: -63.907
bonds (distance) P-C4' energy: -60.347
flat angles C4'-P-C4' energy: -60.503
flat angles P-C4'-P energy: -46.065
tors. eta vs tors. theta energy: -93.538
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: 5, replica: 5
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -1076.321091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.321091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.679582 (E_RNA)
where:
Base-Base interactions energy: -770.566
where: short stacking energy: -310.182
Base-Backbone interact. energy: -1.166
local terms energy: -304.948156
where:
bonds (distance) C4'-P energy: -49.673
bonds (distance) P-C4' energy: -58.987
flat angles C4'-P-C4' energy: -68.868
flat angles P-C4'-P energy: -47.461
tors. eta vs tors. theta energy: -79.959
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: 6, replica: 3
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -1028.669305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.669305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.033278 (E_RNA)
where:
Base-Base interactions energy: -734.938
where: short stacking energy: -289.882
Base-Backbone interact. energy: -0.288
local terms energy: -294.807694
where:
bonds (distance) C4'-P energy: -58.584
bonds (distance) P-C4' energy: -45.643
flat angles C4'-P-C4' energy: -56.816
flat angles P-C4'-P energy: -44.880
tors. eta vs tors. theta energy: -88.885
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -956.256556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.256556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.486246 (E_RNA)
where:
Base-Base interactions energy: -688.238
where: short stacking energy: -285.660
Base-Backbone interact. energy: -0.322
local terms energy: -273.926381
where:
bonds (distance) C4'-P energy: -58.248
bonds (distance) P-C4' energy: -44.716
flat angles C4'-P-C4' energy: -70.913
flat angles P-C4'-P energy: -27.861
tors. eta vs tors. theta energy: -72.188
Dist. restrs. and SS energy: 6.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -837.276465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.276465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.148157 (E_RNA)
where:
Base-Base interactions energy: -579.845
where: short stacking energy: -236.522
Base-Backbone interact. energy: 0.816
local terms energy: -270.118692
where:
bonds (distance) C4'-P energy: -55.321
bonds (distance) P-C4' energy: -63.808
flat angles C4'-P-C4' energy: -52.683
flat angles P-C4'-P energy: -35.030
tors. eta vs tors. theta energy: -63.277
Dist. restrs. and SS energy: 11.872 (S_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: 329
Temperature: 0.900000
Total energy: -1274.600689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.600689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.121277 (E_RNA)
where:
Base-Base interactions energy: -906.207
where: short stacking energy: -364.390
Base-Backbone interact. energy: 0.309
local terms energy: -369.223504
where:
bonds (distance) C4'-P energy: -65.810
bonds (distance) P-C4' energy: -70.159
flat angles C4'-P-C4' energy: -72.031
flat angles P-C4'-P energy: -54.624
tors. eta vs tors. theta energy: -106.600
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: 1
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -1236.993764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.993764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.902114 (E_RNA)
where:
Base-Base interactions energy: -877.608
where: short stacking energy: -362.992
Base-Backbone interact. energy: -1.115
local terms energy: -359.179272
where:
bonds (distance) C4'-P energy: -55.814
bonds (distance) P-C4' energy: -65.577
flat angles C4'-P-C4' energy: -76.320
flat angles P-C4'-P energy: -48.209
tors. eta vs tors. theta energy: -113.259
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -1184.414811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.414811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.821235 (E_RNA)
where:
Base-Base interactions energy: -865.976
where: short stacking energy: -343.016
Base-Backbone interact. energy: -1.255
local terms energy: -321.590508
where:
bonds (distance) C4'-P energy: -50.316
bonds (distance) P-C4' energy: -58.222
flat angles C4'-P-C4' energy: -67.862
flat angles P-C4'-P energy: -49.601
tors. eta vs tors. theta energy: -95.589
Dist. restrs. and SS energy: 4.406 (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: 329
Temperature: 1.092857
Total energy: -1101.641483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.641483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.547459 (E_RNA)
where:
Base-Base interactions energy: -794.764
where: short stacking energy: -339.242
Base-Backbone interact. energy: 2.721
local terms energy: -310.504416
where:
bonds (distance) C4'-P energy: -50.268
bonds (distance) P-C4' energy: -46.991
flat angles C4'-P-C4' energy: -69.397
flat angles P-C4'-P energy: -53.625
tors. eta vs tors. theta energy: -90.224
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: 5, replica: 5
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -1060.566879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.566879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.079019 (E_RNA)
where:
Base-Base interactions energy: -754.661
where: short stacking energy: -294.536
Base-Backbone interact. energy: -1.787
local terms energy: -304.631583
where:
bonds (distance) C4'-P energy: -57.487
bonds (distance) P-C4' energy: -71.118
flat angles C4'-P-C4' energy: -59.874
flat angles P-C4'-P energy: -35.263
tors. eta vs tors. theta energy: -80.889
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: 3
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -1039.691596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.691596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.682582 (E_RNA)
where:
Base-Base interactions energy: -738.887
where: short stacking energy: -294.600
Base-Backbone interact. energy: -0.778
local terms energy: -301.017499
where:
bonds (distance) C4'-P energy: -58.833
bonds (distance) P-C4' energy: -52.491
flat angles C4'-P-C4' energy: -64.496
flat angles P-C4'-P energy: -41.442
tors. eta vs tors. theta energy: -83.755
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -941.144649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.144649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.491390 (E_RNA)
where:
Base-Base interactions energy: -656.786
where: short stacking energy: -258.748
Base-Backbone interact. energy: 1.927
local terms energy: -293.633113
where:
bonds (distance) C4'-P energy: -47.345
bonds (distance) P-C4' energy: -71.962
flat angles C4'-P-C4' energy: -67.598
flat angles P-C4'-P energy: -42.159
tors. eta vs tors. theta energy: -64.569
Dist. restrs. and SS energy: 7.347 (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: 2
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -858.641115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.641115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.305123 (E_RNA)
where:
Base-Base interactions energy: -620.016
where: short stacking energy: -255.709
Base-Backbone interact. energy: -1.739
local terms energy: -251.550079
where:
bonds (distance) C4'-P energy: -58.512
bonds (distance) P-C4' energy: -38.788
flat angles C4'-P-C4' energy: -56.153
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -74.523
Dist. restrs. and SS energy: 14.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1261.031603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.031603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.670967 (E_RNA)
where:
Base-Base interactions energy: -882.189
where: short stacking energy: -377.916
Base-Backbone interact. energy: -0.584
local terms energy: -378.898259
where:
bonds (distance) C4'-P energy: -65.811
bonds (distance) P-C4' energy: -63.823
flat angles C4'-P-C4' energy: -82.031
flat angles P-C4'-P energy: -53.889
tors. eta vs tors. theta energy: -113.344
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: 2, replica: 7
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -1250.227393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.227393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.385224 (E_RNA)
where:
Base-Base interactions energy: -901.798
where: short stacking energy: -365.085
Base-Backbone interact. energy: -0.602
local terms energy: -347.985549
where:
bonds (distance) C4'-P energy: -49.727
bonds (distance) P-C4' energy: -69.149
flat angles C4'-P-C4' energy: -74.755
flat angles P-C4'-P energy: -53.023
tors. eta vs tors. theta energy: -101.331
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: 3, replica: 8
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -1186.853978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.853978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.514151 (E_RNA)
where:
Base-Base interactions energy: -845.634
where: short stacking energy: -331.298
Base-Backbone interact. energy: -0.263
local terms energy: -344.617266
where:
bonds (distance) C4'-P energy: -58.157
bonds (distance) P-C4' energy: -60.685
flat angles C4'-P-C4' energy: -70.673
flat angles P-C4'-P energy: -49.545
tors. eta vs tors. theta energy: -105.556
Dist. restrs. and SS energy: 3.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -1129.839074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.839074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.356462 (E_RNA)
where:
Base-Base interactions energy: -799.411
where: short stacking energy: -323.512
Base-Backbone interact. energy: -0.625
local terms energy: -331.320626
where:
bonds (distance) C4'-P energy: -51.093
bonds (distance) P-C4' energy: -57.668
flat angles C4'-P-C4' energy: -72.951
flat angles P-C4'-P energy: -51.997
tors. eta vs tors. theta energy: -97.612
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -1058.222015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.222015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.260381 (E_RNA)
where:
Base-Base interactions energy: -742.566
where: short stacking energy: -303.345
Base-Backbone interact. energy: 1.607
local terms energy: -319.301650
where:
bonds (distance) C4'-P energy: -56.239
bonds (distance) P-C4' energy: -70.354
flat angles C4'-P-C4' energy: -63.088
flat angles P-C4'-P energy: -45.772
tors. eta vs tors. theta energy: -83.849
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -1073.620947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.620947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.828175 (E_RNA)
where:
Base-Base interactions energy: -761.455
where: short stacking energy: -312.467
Base-Backbone interact. energy: -0.452
local terms energy: -313.457710
where:
bonds (distance) C4'-P energy: -55.392
bonds (distance) P-C4' energy: -61.236
flat angles C4'-P-C4' energy: -64.942
flat angles P-C4'-P energy: -43.959
tors. eta vs tors. theta energy: -87.929
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -947.087681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.087681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.144162 (E_RNA)
where:
Base-Base interactions energy: -689.755
where: short stacking energy: -281.431
Base-Backbone interact. energy: -0.390
local terms energy: -262.998697
where:
bonds (distance) C4'-P energy: -52.081
bonds (distance) P-C4' energy: -48.108
flat angles C4'-P-C4' energy: -64.381
flat angles P-C4'-P energy: -33.790
tors. eta vs tors. theta energy: -64.639
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -858.657043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.657043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.654137 (E_RNA)
where:
Base-Base interactions energy: -616.659
where: short stacking energy: -252.450
Base-Backbone interact. energy: -1.146
local terms energy: -249.848782
where:
bonds (distance) C4'-P energy: -55.428
bonds (distance) P-C4' energy: -63.852
flat angles C4'-P-C4' energy: -53.538
flat angles P-C4'-P energy: -16.785
tors. eta vs tors. theta energy: -60.246
Dist. restrs. and SS energy: 8.997 (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: 331
Temperature: 0.900000
Total energy: -1287.096318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.096318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.877420 (E_RNA)
where:
Base-Base interactions energy: -898.203
where: short stacking energy: -373.344
Base-Backbone interact. energy: -1.052
local terms energy: -388.622241
where:
bonds (distance) C4'-P energy: -61.668
bonds (distance) P-C4' energy: -75.877
flat angles C4'-P-C4' energy: -82.465
flat angles P-C4'-P energy: -59.710
tors. eta vs tors. theta energy: -108.903
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: 2, replica: 7
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -1236.372025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.372025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.019649 (E_RNA)
where:
Base-Base interactions energy: -896.285
where: short stacking energy: -364.968
Base-Backbone interact. energy: -0.450
local terms energy: -340.284668
where:
bonds (distance) C4'-P energy: -46.967
bonds (distance) P-C4' energy: -71.056
flat angles C4'-P-C4' energy: -64.578
flat angles P-C4'-P energy: -56.580
tors. eta vs tors. theta energy: -101.104
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: 3, replica: 8
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -1211.008262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.008262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.816039 (E_RNA)
where:
Base-Base interactions energy: -860.737
where: short stacking energy: -348.081
Base-Backbone interact. energy: -0.805
local terms energy: -354.274384
where:
bonds (distance) C4'-P energy: -53.740
bonds (distance) P-C4' energy: -60.149
flat angles C4'-P-C4' energy: -77.876
flat angles P-C4'-P energy: -53.631
tors. eta vs tors. theta energy: -108.878
Dist. restrs. and SS energy: 4.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -1122.395049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.395049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.200100 (E_RNA)
where:
Base-Base interactions energy: -771.653
where: short stacking energy: -323.133
Base-Backbone interact. energy: -0.355
local terms energy: -351.191967
where:
bonds (distance) C4'-P energy: -65.386
bonds (distance) P-C4' energy: -65.467
flat angles C4'-P-C4' energy: -79.242
flat angles P-C4'-P energy: -47.990
tors. eta vs tors. theta energy: -93.107
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: 5, replica: 5
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -1059.556291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.556291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.878819 (E_RNA)
where:
Base-Base interactions energy: -779.493
where: short stacking energy: -310.548
Base-Backbone interact. energy: 0.842
local terms energy: -282.227567
where:
bonds (distance) C4'-P energy: -58.777
bonds (distance) P-C4' energy: -56.204
flat angles C4'-P-C4' energy: -53.414
flat angles P-C4'-P energy: -34.401
tors. eta vs tors. theta energy: -79.432
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -1082.325189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.325189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.208088 (E_RNA)
where:
Base-Base interactions energy: -771.955
where: short stacking energy: -321.585
Base-Backbone interact. energy: -0.115
local terms energy: -311.138044
where:
bonds (distance) C4'-P energy: -47.711
bonds (distance) P-C4' energy: -66.259
flat angles C4'-P-C4' energy: -71.001
flat angles P-C4'-P energy: -34.117
tors. eta vs tors. theta energy: -92.049
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: 7, replica: 6
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -943.649796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.649796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.965387 (E_RNA)
where:
Base-Base interactions energy: -683.463
where: short stacking energy: -270.019
Base-Backbone interact. energy: -0.607
local terms energy: -263.894856
where:
bonds (distance) C4'-P energy: -54.788
bonds (distance) P-C4' energy: -52.090
flat angles C4'-P-C4' energy: -57.747
flat angles P-C4'-P energy: -34.958
tors. eta vs tors. theta energy: -64.311
Dist. restrs. and SS energy: 4.316 (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: 2
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -865.237697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.237697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.283614 (E_RNA)
where:
Base-Base interactions energy: -613.418
where: short stacking energy: -238.577
Base-Backbone interact. energy: 5.013
local terms energy: -265.878887
where:
bonds (distance) C4'-P energy: -58.723
bonds (distance) P-C4' energy: -61.415
flat angles C4'-P-C4' energy: -52.273
flat angles P-C4'-P energy: -33.343
tors. eta vs tors. theta energy: -60.124
Dist. restrs. and SS energy: 9.046 (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: 1
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1273.972929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.972929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.627265 (E_RNA)
where:
Base-Base interactions energy: -895.330
where: short stacking energy: -365.990
Base-Backbone interact. energy: -0.103
local terms energy: -379.194160
where:
bonds (distance) C4'-P energy: -61.947
bonds (distance) P-C4' energy: -66.901
flat angles C4'-P-C4' energy: -79.886
flat angles P-C4'-P energy: -61.431
tors. eta vs tors. theta energy: -109.029
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: 2, replica: 7
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -1233.817486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.817486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.660873 (E_RNA)
where:
Base-Base interactions energy: -873.963
where: short stacking energy: -349.130
Base-Backbone interact. energy: -0.637
local terms energy: -360.061636
where:
bonds (distance) C4'-P energy: -58.732
bonds (distance) P-C4' energy: -59.705
flat angles C4'-P-C4' energy: -80.553
flat angles P-C4'-P energy: -60.843
tors. eta vs tors. theta energy: -100.228
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: 3, replica: 8
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -1210.884570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.884570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.942889 (E_RNA)
where:
Base-Base interactions energy: -855.346
where: short stacking energy: -347.831
Base-Backbone interact. energy: -3.001
local terms energy: -357.596599
where:
bonds (distance) C4'-P energy: -62.576
bonds (distance) P-C4' energy: -63.849
flat angles C4'-P-C4' energy: -75.394
flat angles P-C4'-P energy: -48.461
tors. eta vs tors. theta energy: -107.317
Dist. restrs. and SS energy: 5.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -1136.399790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.399790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.924082 (E_RNA)
where:
Base-Base interactions energy: -794.615
where: short stacking energy: -330.626
Base-Backbone interact. energy: -0.676
local terms energy: -341.633009
where:
bonds (distance) C4'-P energy: -60.253
bonds (distance) P-C4' energy: -57.313
flat angles C4'-P-C4' energy: -71.348
flat angles P-C4'-P energy: -55.532
tors. eta vs tors. theta energy: -97.187
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: 5, replica: 3
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -1052.723651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.723651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.611733 (E_RNA)
where:
Base-Base interactions energy: -746.784
where: short stacking energy: -308.894
Base-Backbone interact. energy: -0.517
local terms energy: -306.310552
where:
bonds (distance) C4'-P energy: -49.974
bonds (distance) P-C4' energy: -68.552
flat angles C4'-P-C4' energy: -56.609
flat angles P-C4'-P energy: -45.059
tors. eta vs tors. theta energy: -86.117
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: 6, replica: 5
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -1039.778432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.778432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.972652 (E_RNA)
where:
Base-Base interactions energy: -733.897
where: short stacking energy: -298.770
Base-Backbone interact. energy: -0.703
local terms energy: -306.373185
where:
bonds (distance) C4'-P energy: -49.501
bonds (distance) P-C4' energy: -60.131
flat angles C4'-P-C4' energy: -72.320
flat angles P-C4'-P energy: -45.420
tors. eta vs tors. theta energy: -79.001
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -979.036194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.036194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.231461 (E_RNA)
where:
Base-Base interactions energy: -688.197
where: short stacking energy: -270.768
Base-Backbone interact. energy: -0.981
local terms energy: -296.054252
where:
bonds (distance) C4'-P energy: -46.564
bonds (distance) P-C4' energy: -64.098
flat angles C4'-P-C4' energy: -68.273
flat angles P-C4'-P energy: -47.282
tors. eta vs tors. theta energy: -69.837
Dist. restrs. and SS energy: 6.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -837.378853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.378853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.901785 (E_RNA)
where:
Base-Base interactions energy: -602.527
where: short stacking energy: -241.111
Base-Backbone interact. energy: 2.863
local terms energy: -247.238354
where:
bonds (distance) C4'-P energy: -51.156
bonds (distance) P-C4' energy: -62.790
flat angles C4'-P-C4' energy: -47.139
flat angles P-C4'-P energy: -27.817
tors. eta vs tors. theta energy: -58.336
Dist. restrs. and SS energy: 9.523 (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: 1
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1277.372854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.372854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.757808 (E_RNA)
where:
Base-Base interactions energy: -890.148
where: short stacking energy: -384.296
Base-Backbone interact. energy: 0.349
local terms energy: -387.959668
where:
bonds (distance) C4'-P energy: -69.246
bonds (distance) P-C4' energy: -68.806
flat angles C4'-P-C4' energy: -75.950
flat angles P-C4'-P energy: -62.391
tors. eta vs tors. theta energy: -111.567
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: 7
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -1240.062040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.062040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.951485 (E_RNA)
where:
Base-Base interactions energy: -882.880
where: short stacking energy: -352.587
Base-Backbone interact. energy: -0.287
local terms energy: -358.784513
where:
bonds (distance) C4'-P energy: -58.596
bonds (distance) P-C4' energy: -61.600
flat angles C4'-P-C4' energy: -76.105
flat angles P-C4'-P energy: -58.127
tors. eta vs tors. theta energy: -104.357
Dist. restrs. and SS energy: 1.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -1202.063334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.063334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.331441 (E_RNA)
where:
Base-Base interactions energy: -839.456
where: short stacking energy: -331.398
Base-Backbone interact. energy: -0.544
local terms energy: -366.331735
where:
bonds (distance) C4'-P energy: -68.229
bonds (distance) P-C4' energy: -64.697
flat angles C4'-P-C4' energy: -73.268
flat angles P-C4'-P energy: -57.894
tors. eta vs tors. theta energy: -102.244
Dist. restrs. and SS energy: 4.268 (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: 4
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -1161.527912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.527912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.422901 (E_RNA)
where:
Base-Base interactions energy: -817.106
where: short stacking energy: -338.988
Base-Backbone interact. energy: -0.569
local terms energy: -344.748628
where:
bonds (distance) C4'-P energy: -50.603
bonds (distance) P-C4' energy: -69.952
flat angles C4'-P-C4' energy: -74.919
flat angles P-C4'-P energy: -54.300
tors. eta vs tors. theta energy: -94.975
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: 5, replica: 3
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -1122.932361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.932361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.671000 (E_RNA)
where:
Base-Base interactions energy: -786.633
where: short stacking energy: -326.424
Base-Backbone interact. energy: 0.569
local terms energy: -337.607646
where:
bonds (distance) C4'-P energy: -60.109
bonds (distance) P-C4' energy: -66.011
flat angles C4'-P-C4' energy: -72.523
flat angles P-C4'-P energy: -50.269
tors. eta vs tors. theta energy: -88.696
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: 6, replica: 5
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -1064.749650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.749650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.529461 (E_RNA)
where:
Base-Base interactions energy: -748.770
where: short stacking energy: -293.289
Base-Backbone interact. energy: 0.492
local terms energy: -318.251160
where:
bonds (distance) C4'-P energy: -65.070
bonds (distance) P-C4' energy: -59.162
flat angles C4'-P-C4' energy: -73.137
flat angles P-C4'-P energy: -36.404
tors. eta vs tors. theta energy: -84.479
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -976.524433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.524433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.766088 (E_RNA)
where:
Base-Base interactions energy: -701.566
where: short stacking energy: -274.162
Base-Backbone interact. energy: -0.370
local terms energy: -276.830795
where:
bonds (distance) C4'-P energy: -39.340
bonds (distance) P-C4' energy: -50.868
flat angles C4'-P-C4' energy: -67.872
flat angles P-C4'-P energy: -46.505
tors. eta vs tors. theta energy: -72.246
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -865.764453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.764453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.113556 (E_RNA)
where:
Base-Base interactions energy: -612.632
where: short stacking energy: -245.830
Base-Backbone interact. energy: -0.120
local terms energy: -261.361779
where:
bonds (distance) C4'-P energy: -51.881
bonds (distance) P-C4' energy: -50.909
flat angles C4'-P-C4' energy: -53.804
flat angles P-C4'-P energy: -30.571
tors. eta vs tors. theta energy: -74.197
Dist. restrs. and SS energy: 8.349 (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: 1
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1279.247736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.247736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.232847 (E_RNA)
where:
Base-Base interactions energy: -902.463
where: short stacking energy: -389.320
Base-Backbone interact. energy: -0.508
local terms energy: -377.261664
where:
bonds (distance) C4'-P energy: -63.620
bonds (distance) P-C4' energy: -68.122
flat angles C4'-P-C4' energy: -79.079
flat angles P-C4'-P energy: -55.804
tors. eta vs tors. theta energy: -110.636
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -1243.768394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.768394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.553809 (E_RNA)
where:
Base-Base interactions energy: -872.565
where: short stacking energy: -349.636
Base-Backbone interact. energy: -3.798
local terms energy: -368.190584
where:
bonds (distance) C4'-P energy: -59.444
bonds (distance) P-C4' energy: -74.739
flat angles C4'-P-C4' energy: -78.120
flat angles P-C4'-P energy: -54.800
tors. eta vs tors. theta energy: -101.088
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: 3, replica: 8
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -1165.237850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.237850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.661134 (E_RNA)
where:
Base-Base interactions energy: -824.970
where: short stacking energy: -343.351
Base-Backbone interact. energy: 1.823
local terms energy: -347.514314
where:
bonds (distance) C4'-P energy: -59.324
bonds (distance) P-C4' energy: -61.230
flat angles C4'-P-C4' energy: -75.118
flat angles P-C4'-P energy: -50.818
tors. eta vs tors. theta energy: -101.024
Dist. restrs. and SS energy: 5.423 (S_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: 334
Temperature: 1.092857
Total energy: -1120.048418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.048418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.836207 (E_RNA)
where:
Base-Base interactions energy: -799.641
where: short stacking energy: -327.260
Base-Backbone interact. energy: -0.466
local terms energy: -320.728649
where:
bonds (distance) C4'-P energy: -53.390
bonds (distance) P-C4' energy: -64.584
flat angles C4'-P-C4' energy: -62.276
flat angles P-C4'-P energy: -48.827
tors. eta vs tors. theta energy: -91.651
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: 5, replica: 3
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -1085.283775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.283775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.903180 (E_RNA)
where:
Base-Base interactions energy: -766.890
where: short stacking energy: -312.268
Base-Backbone interact. energy: -0.772
local terms energy: -318.240771
where:
bonds (distance) C4'-P energy: -52.752
bonds (distance) P-C4' energy: -61.874
flat angles C4'-P-C4' energy: -67.101
flat angles P-C4'-P energy: -48.325
tors. eta vs tors. theta energy: -88.189
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: 6, replica: 5
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -1066.999396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.999396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.751624 (E_RNA)
where:
Base-Base interactions energy: -766.335
where: short stacking energy: -305.223
Base-Backbone interact. energy: -0.671
local terms energy: -301.745674
where:
bonds (distance) C4'-P energy: -61.716
bonds (distance) P-C4' energy: -55.459
flat angles C4'-P-C4' energy: -55.152
flat angles P-C4'-P energy: -46.675
tors. eta vs tors. theta energy: -82.744
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -961.009384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.009384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.822384 (E_RNA)
where:
Base-Base interactions energy: -696.440
where: short stacking energy: -269.579
Base-Backbone interact. energy: -0.851
local terms energy: -266.531524
where:
bonds (distance) C4'-P energy: -47.433
bonds (distance) P-C4' energy: -47.300
flat angles C4'-P-C4' energy: -52.138
flat angles P-C4'-P energy: -47.330
tors. eta vs tors. theta energy: -72.330
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -852.490888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.490888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.552614 (E_RNA)
where:
Base-Base interactions energy: -599.570
where: short stacking energy: -244.837
Base-Backbone interact. energy: 0.628
local terms energy: -270.610743
where:
bonds (distance) C4'-P energy: -51.829
bonds (distance) P-C4' energy: -67.806
flat angles C4'-P-C4' energy: -51.546
flat angles P-C4'-P energy: -29.224
tors. eta vs tors. theta energy: -70.206
Dist. restrs. and SS energy: 17.062 (S_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: 335
Temperature: 0.900000
Total energy: -1284.782592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.782592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.160969 (E_RNA)
where:
Base-Base interactions energy: -906.788
where: short stacking energy: -377.204
Base-Backbone interact. energy: -0.686
local terms energy: -377.687742
where:
bonds (distance) C4'-P energy: -63.928
bonds (distance) P-C4' energy: -58.192
flat angles C4'-P-C4' energy: -83.427
flat angles P-C4'-P energy: -57.989
tors. eta vs tors. theta energy: -114.151
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: 8
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -1214.444816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.444816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.937009 (E_RNA)
where:
Base-Base interactions energy: -873.508
where: short stacking energy: -356.753
Base-Backbone interact. energy: 0.554
local terms energy: -344.983447
where:
bonds (distance) C4'-P energy: -62.733
bonds (distance) P-C4' energy: -59.756
flat angles C4'-P-C4' energy: -70.256
flat angles P-C4'-P energy: -47.396
tors. eta vs tors. theta energy: -104.843
Dist. restrs. and SS energy: 3.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -1226.944423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.944423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.115174 (E_RNA)
where:
Base-Base interactions energy: -867.245
where: short stacking energy: -344.621
Base-Backbone interact. energy: -0.421
local terms energy: -360.449204
where:
bonds (distance) C4'-P energy: -57.988
bonds (distance) P-C4' energy: -68.071
flat angles C4'-P-C4' energy: -77.885
flat angles P-C4'-P energy: -58.295
tors. eta vs tors. theta energy: -98.210
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: 4, replica: 4
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -1121.623516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.623516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.418056 (E_RNA)
where:
Base-Base interactions energy: -787.577
where: short stacking energy: -328.142
Base-Backbone interact. energy: -2.362
local terms energy: -332.479163
where:
bonds (distance) C4'-P energy: -57.858
bonds (distance) P-C4' energy: -67.142
flat angles C4'-P-C4' energy: -71.404
flat angles P-C4'-P energy: -45.770
tors. eta vs tors. theta energy: -90.306
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: 5, replica: 3
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -1077.583553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.583553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.011970 (E_RNA)
where:
Base-Base interactions energy: -751.924
where: short stacking energy: -315.085
Base-Backbone interact. energy: 0.349
local terms energy: -327.437572
where:
bonds (distance) C4'-P energy: -53.007
bonds (distance) P-C4' energy: -69.936
flat angles C4'-P-C4' energy: -67.643
flat angles P-C4'-P energy: -48.465
tors. eta vs tors. theta energy: -88.385
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -1034.499140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.499140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.592537 (E_RNA)
where:
Base-Base interactions energy: -752.476
where: short stacking energy: -310.386
Base-Backbone interact. energy: 0.898
local terms energy: -285.015359
where:
bonds (distance) C4'-P energy: -59.086
bonds (distance) P-C4' energy: -38.052
flat angles C4'-P-C4' energy: -70.618
flat angles P-C4'-P energy: -32.634
tors. eta vs tors. theta energy: -84.625
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -972.127634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.127634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.696252 (E_RNA)
where:
Base-Base interactions energy: -712.874
where: short stacking energy: -301.634
Base-Backbone interact. energy: -0.155
local terms energy: -261.667376
where:
bonds (distance) C4'-P energy: -47.588
bonds (distance) P-C4' energy: -46.499
flat angles C4'-P-C4' energy: -61.113
flat angles P-C4'-P energy: -28.435
tors. eta vs tors. theta energy: -78.032
Dist. restrs. and SS energy: 2.569 (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: 2
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -870.816057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.816057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.477738 (E_RNA)
where:
Base-Base interactions energy: -622.686
where: short stacking energy: -233.961
Base-Backbone interact. energy: 0.475
local terms energy: -261.267273
where:
bonds (distance) C4'-P energy: -41.742
bonds (distance) P-C4' energy: -58.878
flat angles C4'-P-C4' energy: -63.809
flat angles P-C4'-P energy: -33.879
tors. eta vs tors. theta energy: -62.959
Dist. restrs. and SS energy: 12.662 (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: 1
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -1276.006630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.006630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.563208 (E_RNA)
where:
Base-Base interactions energy: -900.068
where: short stacking energy: -373.359
Base-Backbone interact. energy: 0.931
local terms energy: -377.425900
where:
bonds (distance) C4'-P energy: -62.817
bonds (distance) P-C4' energy: -71.487
flat angles C4'-P-C4' energy: -79.427
flat angles P-C4'-P energy: -54.328
tors. eta vs tors. theta energy: -109.367
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: 8
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -1212.660631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.660631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.166206 (E_RNA)
where:
Base-Base interactions energy: -859.009
where: short stacking energy: -349.421
Base-Backbone interact. energy: -0.309
local terms energy: -357.848727
where:
bonds (distance) C4'-P energy: -65.810
bonds (distance) P-C4' energy: -62.758
flat angles C4'-P-C4' energy: -71.267
flat angles P-C4'-P energy: -52.878
tors. eta vs tors. theta energy: -105.136
Dist. restrs. and SS energy: 4.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -1219.755275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.755275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.031484 (E_RNA)
where:
Base-Base interactions energy: -871.851
where: short stacking energy: -340.612
Base-Backbone interact. energy: -0.846
local terms energy: -347.333607
where:
bonds (distance) C4'-P energy: -65.316
bonds (distance) P-C4' energy: -51.103
flat angles C4'-P-C4' energy: -82.139
flat angles P-C4'-P energy: -49.734
tors. eta vs tors. theta energy: -99.042
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: 4
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -1131.433407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.433407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.776539 (E_RNA)
where:
Base-Base interactions energy: -812.891
where: short stacking energy: -342.725
Base-Backbone interact. energy: -0.194
local terms energy: -318.691537
where:
bonds (distance) C4'-P energy: -58.174
bonds (distance) P-C4' energy: -56.550
flat angles C4'-P-C4' energy: -71.050
flat angles P-C4'-P energy: -36.817
tors. eta vs tors. theta energy: -96.099
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: 5, replica: 5
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -1096.089799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.089799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.841422 (E_RNA)
where:
Base-Base interactions energy: -774.641
where: short stacking energy: -322.120
Base-Backbone interact. energy: -0.700
local terms energy: -321.500197
where:
bonds (distance) C4'-P energy: -57.222
bonds (distance) P-C4' energy: -62.979
flat angles C4'-P-C4' energy: -69.074
flat angles P-C4'-P energy: -43.410
tors. eta vs tors. theta energy: -88.814
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: 3
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -1059.146401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.146401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.516687 (E_RNA)
where:
Base-Base interactions energy: -749.220
where: short stacking energy: -307.686
Base-Backbone interact. energy: -1.133
local terms energy: -309.163887
where:
bonds (distance) C4'-P energy: -56.341
bonds (distance) P-C4' energy: -53.700
flat angles C4'-P-C4' energy: -64.276
flat angles P-C4'-P energy: -49.273
tors. eta vs tors. theta energy: -85.573
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: 7, replica: 6
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -1006.961923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.961923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.409676 (E_RNA)
where:
Base-Base interactions energy: -709.082
where: short stacking energy: -297.567
Base-Backbone interact. energy: 1.452
local terms energy: -304.779804
where:
bonds (distance) C4'-P energy: -55.146
bonds (distance) P-C4' energy: -62.392
flat angles C4'-P-C4' energy: -67.381
flat angles P-C4'-P energy: -45.705
tors. eta vs tors. theta energy: -74.156
Dist. restrs. and SS energy: 5.448 (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: 2
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -866.086128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.086128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.489306 (E_RNA)
where:
Base-Base interactions energy: -611.524
where: short stacking energy: -249.043
Base-Backbone interact. energy: -0.193
local terms energy: -262.772973
where:
bonds (distance) C4'-P energy: -39.094
bonds (distance) P-C4' energy: -72.904
flat angles C4'-P-C4' energy: -44.010
flat angles P-C4'-P energy: -39.188
tors. eta vs tors. theta energy: -67.577
Dist. restrs. and SS energy: 8.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1282.016665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.016665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.409290 (E_RNA)
where:
Base-Base interactions energy: -907.821
where: short stacking energy: -370.933
Base-Backbone interact. energy: -1.058
local terms energy: -373.531065
where:
bonds (distance) C4'-P energy: -69.849
bonds (distance) P-C4' energy: -59.511
flat angles C4'-P-C4' energy: -76.154
flat angles P-C4'-P energy: -59.373
tors. eta vs tors. theta energy: -108.644
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: 2, replica: 7
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -1266.676833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.676833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.222407 (E_RNA)
where:
Base-Base interactions energy: -894.593
where: short stacking energy: -356.867
Base-Backbone interact. energy: -0.374
local terms energy: -372.254571
where:
bonds (distance) C4'-P energy: -67.807
bonds (distance) P-C4' energy: -70.388
flat angles C4'-P-C4' energy: -73.275
flat angles P-C4'-P energy: -53.973
tors. eta vs tors. theta energy: -106.811
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: 3, replica: 8
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -1178.652588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.652588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.025084 (E_RNA)
where:
Base-Base interactions energy: -836.290
where: short stacking energy: -354.144
Base-Backbone interact. energy: 2.073
local terms energy: -348.808726
where:
bonds (distance) C4'-P energy: -55.472
bonds (distance) P-C4' energy: -69.953
flat angles C4'-P-C4' energy: -68.616
flat angles P-C4'-P energy: -48.413
tors. eta vs tors. theta energy: -106.355
Dist. restrs. and SS energy: 4.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -1131.738922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.738922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.256774 (E_RNA)
where:
Base-Base interactions energy: -804.400
where: short stacking energy: -331.117
Base-Backbone interact. energy: -1.340
local terms energy: -326.516723
where:
bonds (distance) C4'-P energy: -49.421
bonds (distance) P-C4' energy: -67.527
flat angles C4'-P-C4' energy: -66.375
flat angles P-C4'-P energy: -42.716
tors. eta vs tors. theta energy: -100.478
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: 5, replica: 5
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -1056.193409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.193409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.211677 (E_RNA)
where:
Base-Base interactions energy: -744.192
where: short stacking energy: -297.417
Base-Backbone interact. energy: -2.225
local terms energy: -310.794043
where:
bonds (distance) C4'-P energy: -56.564
bonds (distance) P-C4' energy: -69.635
flat angles C4'-P-C4' energy: -59.073
flat angles P-C4'-P energy: -37.563
tors. eta vs tors. theta energy: -87.958
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: 6, replica: 6
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -982.710290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.710290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.353291 (E_RNA)
where:
Base-Base interactions energy: -686.102
where: short stacking energy: -272.516
Base-Backbone interact. energy: 0.313
local terms energy: -303.564369
where:
bonds (distance) C4'-P energy: -50.543
bonds (distance) P-C4' energy: -60.088
flat angles C4'-P-C4' energy: -67.155
flat angles P-C4'-P energy: -53.160
tors. eta vs tors. theta energy: -72.618
Dist. restrs. and SS energy: 6.643 (S_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: 337
Temperature: 1.285714
Total energy: -1002.570822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.570822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.637723 (E_RNA)
where:
Base-Base interactions energy: -713.623
where: short stacking energy: -282.963
Base-Backbone interact. energy: -0.708
local terms energy: -289.306785
where:
bonds (distance) C4'-P energy: -51.735
bonds (distance) P-C4' energy: -65.015
flat angles C4'-P-C4' energy: -61.602
flat angles P-C4'-P energy: -34.032
tors. eta vs tors. theta energy: -76.923
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -807.586783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.586783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.638284 (E_RNA)
where:
Base-Base interactions energy: -572.758
where: short stacking energy: -224.028
Base-Backbone interact. energy: 1.125
local terms energy: -251.005692
where:
bonds (distance) C4'-P energy: -60.890
bonds (distance) P-C4' energy: -50.660
flat angles C4'-P-C4' energy: -53.679
flat angles P-C4'-P energy: -30.502
tors. eta vs tors. theta energy: -55.274
Dist. restrs. and SS energy: 15.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1272.538900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.538900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.682497 (E_RNA)
where:
Base-Base interactions energy: -892.616
where: short stacking energy: -378.918
Base-Backbone interact. energy: -1.154
local terms energy: -379.913026
where:
bonds (distance) C4'-P energy: -69.883
bonds (distance) P-C4' energy: -68.914
flat angles C4'-P-C4' energy: -76.639
flat angles P-C4'-P energy: -55.417
tors. eta vs tors. theta energy: -109.059
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -1266.493146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.493146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.067092 (E_RNA)
where:
Base-Base interactions energy: -892.062
where: short stacking energy: -376.368
Base-Backbone interact. energy: -0.254
local terms energy: -374.751289
where:
bonds (distance) C4'-P energy: -65.575
bonds (distance) P-C4' energy: -69.131
flat angles C4'-P-C4' energy: -81.688
flat angles P-C4'-P energy: -48.933
tors. eta vs tors. theta energy: -109.425
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: 338
Temperature: 1.028571
Total energy: -1163.285137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.285137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.298264 (E_RNA)
where:
Base-Base interactions energy: -827.407
where: short stacking energy: -326.594
Base-Backbone interact. energy: -1.114
local terms energy: -338.776841
where:
bonds (distance) C4'-P energy: -54.791
bonds (distance) P-C4' energy: -63.206
flat angles C4'-P-C4' energy: -71.787
flat angles P-C4'-P energy: -48.552
tors. eta vs tors. theta energy: -100.441
Dist. restrs. and SS energy: 4.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -1144.012383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.012383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.523050 (E_RNA)
where:
Base-Base interactions energy: -811.728
where: short stacking energy: -319.041
Base-Backbone interact. energy: 0.505
local terms energy: -333.299438
where:
bonds (distance) C4'-P energy: -59.663
bonds (distance) P-C4' energy: -54.080
flat angles C4'-P-C4' energy: -68.857
flat angles P-C4'-P energy: -51.845
tors. eta vs tors. theta energy: -98.855
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: 5
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -1069.906132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.906132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.630810 (E_RNA)
where:
Base-Base interactions energy: -745.678
where: short stacking energy: -294.876
Base-Backbone interact. energy: -0.065
local terms energy: -325.888172
where:
bonds (distance) C4'-P energy: -59.733
bonds (distance) P-C4' energy: -56.823
flat angles C4'-P-C4' energy: -68.793
flat angles P-C4'-P energy: -51.300
tors. eta vs tors. theta energy: -89.238
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -951.436824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.436824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.286440 (E_RNA)
where:
Base-Base interactions energy: -676.974
where: short stacking energy: -281.710
Base-Backbone interact. energy: 1.375
local terms energy: -282.687358
where:
bonds (distance) C4'-P energy: -62.292
bonds (distance) P-C4' energy: -57.299
flat angles C4'-P-C4' energy: -62.280
flat angles P-C4'-P energy: -30.502
tors. eta vs tors. theta energy: -70.315
Dist. restrs. and SS energy: 6.850 (S_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: 338
Temperature: 1.285714
Total energy: -986.263138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.263138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.160386 (E_RNA)
where:
Base-Base interactions energy: -711.299
where: short stacking energy: -300.137
Base-Backbone interact. energy: 1.223
local terms energy: -278.084120
where:
bonds (distance) C4'-P energy: -44.666
bonds (distance) P-C4' energy: -51.437
flat angles C4'-P-C4' energy: -55.214
flat angles P-C4'-P energy: -40.384
tors. eta vs tors. theta energy: -86.383
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -828.476842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.476842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.772071 (E_RNA)
where:
Base-Base interactions energy: -607.129
where: short stacking energy: -248.721
Base-Backbone interact. energy: -0.502
local terms energy: -236.141102
where:
bonds (distance) C4'-P energy: -51.152
bonds (distance) P-C4' energy: -42.816
flat angles C4'-P-C4' energy: -61.013
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -56.035
Dist. restrs. and SS energy: 15.295 (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: 1
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1266.550658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.550658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.207001 (E_RNA)
where:
Base-Base interactions energy: -886.397
where: short stacking energy: -353.257
Base-Backbone interact. energy: -1.351
local terms energy: -379.458742
where:
bonds (distance) C4'-P energy: -73.738
bonds (distance) P-C4' energy: -71.692
flat angles C4'-P-C4' energy: -72.658
flat angles P-C4'-P energy: -55.440
tors. eta vs tors. theta energy: -105.932
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: 2, replica: 7
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -1267.785155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.785155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.501103 (E_RNA)
where:
Base-Base interactions energy: -906.703
where: short stacking energy: -364.944
Base-Backbone interact. energy: -0.192
local terms energy: -361.605767
where:
bonds (distance) C4'-P energy: -61.306
bonds (distance) P-C4' energy: -62.077
flat angles C4'-P-C4' energy: -76.712
flat angles P-C4'-P energy: -53.062
tors. eta vs tors. theta energy: -108.449
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -1188.557431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.557431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.576385 (E_RNA)
where:
Base-Base interactions energy: -823.484
where: short stacking energy: -338.669
Base-Backbone interact. energy: 1.676
local terms energy: -370.768562
where:
bonds (distance) C4'-P energy: -57.796
bonds (distance) P-C4' energy: -74.578
flat angles C4'-P-C4' energy: -77.116
flat angles P-C4'-P energy: -57.194
tors. eta vs tors. theta energy: -104.085
Dist. restrs. and SS energy: 4.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -1089.004718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.004718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.755686 (E_RNA)
where:
Base-Base interactions energy: -777.993
where: short stacking energy: -323.474
Base-Backbone interact. energy: 0.887
local terms energy: -312.649240
where:
bonds (distance) C4'-P energy: -51.340
bonds (distance) P-C4' energy: -61.336
flat angles C4'-P-C4' energy: -65.770
flat angles P-C4'-P energy: -51.770
tors. eta vs tors. theta energy: -82.433
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: 4
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -1105.498782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.498782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.228160 (E_RNA)
where:
Base-Base interactions energy: -768.532
where: short stacking energy: -320.007
Base-Backbone interact. energy: -0.512
local terms energy: -338.184121
where:
bonds (distance) C4'-P energy: -57.028
bonds (distance) P-C4' energy: -63.926
flat angles C4'-P-C4' energy: -65.376
flat angles P-C4'-P energy: -56.220
tors. eta vs tors. theta energy: -95.634
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -988.974469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.974469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.979010 (E_RNA)
where:
Base-Base interactions energy: -691.733
where: short stacking energy: -276.916
Base-Backbone interact. energy: -1.538
local terms energy: -296.708282
where:
bonds (distance) C4'-P energy: -53.066
bonds (distance) P-C4' energy: -62.744
flat angles C4'-P-C4' energy: -67.654
flat angles P-C4'-P energy: -38.890
tors. eta vs tors. theta energy: -74.354
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: 7, replica: 6
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -927.012563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.012563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.256769 (E_RNA)
where:
Base-Base interactions energy: -670.283
where: short stacking energy: -269.609
Base-Backbone interact. energy: 2.145
local terms energy: -261.118932
where:
bonds (distance) C4'-P energy: -47.767
bonds (distance) P-C4' energy: -50.499
flat angles C4'-P-C4' energy: -66.778
flat angles P-C4'-P energy: -27.389
tors. eta vs tors. theta energy: -68.686
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -829.308603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.308603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.636584 (E_RNA)
where:
Base-Base interactions energy: -602.200
where: short stacking energy: -240.227
Base-Backbone interact. energy: -0.618
local terms energy: -243.818713
where:
bonds (distance) C4'-P energy: -50.476
bonds (distance) P-C4' energy: -41.635
flat angles C4'-P-C4' energy: -55.604
flat angles P-C4'-P energy: -39.459
tors. eta vs tors. theta energy: -56.644
Dist. restrs. and SS energy: 17.328 (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: 7
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1283.796023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.796023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.705611 (E_RNA)
where:
Base-Base interactions energy: -925.295
where: short stacking energy: -372.412
Base-Backbone interact. energy: 0.098
local terms energy: -359.508006
where:
bonds (distance) C4'-P energy: -71.019
bonds (distance) P-C4' energy: -64.296
flat angles C4'-P-C4' energy: -68.879
flat angles P-C4'-P energy: -46.599
tors. eta vs tors. theta energy: -108.715
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: 2, replica: 1
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -1272.517866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.517866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.840097 (E_RNA)
where:
Base-Base interactions energy: -890.529
where: short stacking energy: -357.872
Base-Backbone interact. energy: -0.562
local terms energy: -381.748245
where:
bonds (distance) C4'-P energy: -61.584
bonds (distance) P-C4' energy: -70.907
flat angles C4'-P-C4' energy: -83.709
flat angles P-C4'-P energy: -58.407
tors. eta vs tors. theta energy: -107.141
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: 340
Temperature: 1.028571
Total energy: -1210.270399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.270399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.785585 (E_RNA)
where:
Base-Base interactions energy: -868.099
where: short stacking energy: -357.030
Base-Backbone interact. energy: 0.901
local terms energy: -346.587776
where:
bonds (distance) C4'-P energy: -64.041
bonds (distance) P-C4' energy: -56.766
flat angles C4'-P-C4' energy: -71.521
flat angles P-C4'-P energy: -53.542
tors. eta vs tors. theta energy: -100.718
Dist. restrs. and SS energy: 3.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -1099.065925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.065925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.900495 (E_RNA)
where:
Base-Base interactions energy: -793.468
where: short stacking energy: -330.825
Base-Backbone interact. energy: 6.024
local terms energy: -312.455970
where:
bonds (distance) C4'-P energy: -51.729
bonds (distance) P-C4' energy: -61.982
flat angles C4'-P-C4' energy: -66.913
flat angles P-C4'-P energy: -42.730
tors. eta vs tors. theta energy: -89.102
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: 5, replica: 4
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -1094.641863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.641863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.915549 (E_RNA)
where:
Base-Base interactions energy: -763.868
where: short stacking energy: -316.458
Base-Backbone interact. energy: 0.272
local terms energy: -332.319652
where:
bonds (distance) C4'-P energy: -57.975
bonds (distance) P-C4' energy: -56.256
flat angles C4'-P-C4' energy: -74.870
flat angles P-C4'-P energy: -50.329
tors. eta vs tors. theta energy: -92.890
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -1039.454921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.454921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.039736 (E_RNA)
where:
Base-Base interactions energy: -733.653
where: short stacking energy: -301.252
Base-Backbone interact. energy: 0.344
local terms energy: -307.730043
where:
bonds (distance) C4'-P energy: -47.086
bonds (distance) P-C4' energy: -56.196
flat angles C4'-P-C4' energy: -74.589
flat angles P-C4'-P energy: -49.516
tors. eta vs tors. theta energy: -80.342
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -955.412118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.412118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.615144 (E_RNA)
where:
Base-Base interactions energy: -690.508
where: short stacking energy: -275.062
Base-Backbone interact. energy: 1.541
local terms energy: -268.648296
where:
bonds (distance) C4'-P energy: -47.556
bonds (distance) P-C4' energy: -48.143
flat angles C4'-P-C4' energy: -63.728
flat angles P-C4'-P energy: -39.188
tors. eta vs tors. theta energy: -70.033
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -824.476922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.476922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.788865 (E_RNA)
where:
Base-Base interactions energy: -582.559
where: short stacking energy: -212.402
Base-Backbone interact. energy: -1.272
local terms energy: -249.958241
where:
bonds (distance) C4'-P energy: -44.887
bonds (distance) P-C4' energy: -55.991
flat angles C4'-P-C4' energy: -60.089
flat angles P-C4'-P energy: -33.766
tors. eta vs tors. theta energy: -55.226
Dist. restrs. and SS energy: 9.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1277.165519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.165519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.071012 (E_RNA)
where:
Base-Base interactions energy: -911.643
where: short stacking energy: -364.306
Base-Backbone interact. energy: -0.199
local terms energy: -366.228549
where:
bonds (distance) C4'-P energy: -66.317
bonds (distance) P-C4' energy: -68.211
flat angles C4'-P-C4' energy: -70.920
flat angles P-C4'-P energy: -51.919
tors. eta vs tors. theta energy: -108.862
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: 2, replica: 1
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -1234.719716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.719716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.576137 (E_RNA)
where:
Base-Base interactions energy: -877.439
where: short stacking energy: -343.831
Base-Backbone interact. energy: -0.899
local terms energy: -357.237449
where:
bonds (distance) C4'-P energy: -64.026
bonds (distance) P-C4' energy: -66.179
flat angles C4'-P-C4' energy: -74.687
flat angles P-C4'-P energy: -49.808
tors. eta vs tors. theta energy: -102.537
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: 3, replica: 8
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -1208.774398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.774398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.258849 (E_RNA)
where:
Base-Base interactions energy: -855.668
where: short stacking energy: -341.766
Base-Backbone interact. energy: 3.192
local terms energy: -360.782312
where:
bonds (distance) C4'-P energy: -60.431
bonds (distance) P-C4' energy: -60.882
flat angles C4'-P-C4' energy: -73.729
flat angles P-C4'-P energy: -54.809
tors. eta vs tors. theta energy: -110.931
Dist. restrs. and SS energy: 4.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -1142.443173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.443173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.258274 (E_RNA)
where:
Base-Base interactions energy: -793.986
where: short stacking energy: -337.048
Base-Backbone interact. energy: -0.196
local terms energy: -349.076502
where:
bonds (distance) C4'-P energy: -56.077
bonds (distance) P-C4' energy: -66.123
flat angles C4'-P-C4' energy: -69.814
flat angles P-C4'-P energy: -54.700
tors. eta vs tors. theta energy: -102.362
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: 5, replica: 5
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -1083.243520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.243520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.131690 (E_RNA)
where:
Base-Base interactions energy: -766.839
where: short stacking energy: -307.576
Base-Backbone interact. energy: -1.565
local terms energy: -315.727896
where:
bonds (distance) C4'-P energy: -51.782
bonds (distance) P-C4' energy: -49.976
flat angles C4'-P-C4' energy: -68.557
flat angles P-C4'-P energy: -51.373
tors. eta vs tors. theta energy: -94.040
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: 6, replica: 3
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -1026.155119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.155119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.479641 (E_RNA)
where:
Base-Base interactions energy: -728.487
where: short stacking energy: -298.244
Base-Backbone interact. energy: -0.951
local terms energy: -298.041744
where:
bonds (distance) C4'-P energy: -50.568
bonds (distance) P-C4' energy: -50.989
flat angles C4'-P-C4' energy: -70.857
flat angles P-C4'-P energy: -44.083
tors. eta vs tors. theta energy: -81.545
Dist. restrs. and SS energy: 1.325 (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: 6
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -979.276203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.276203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.195379 (E_RNA)
where:
Base-Base interactions energy: -696.589
where: short stacking energy: -280.218
Base-Backbone interact. energy: -0.157
local terms energy: -285.449079
where:
bonds (distance) C4'-P energy: -42.003
bonds (distance) P-C4' energy: -62.036
flat angles C4'-P-C4' energy: -67.343
flat angles P-C4'-P energy: -35.961
tors. eta vs tors. theta energy: -78.107
Dist. restrs. and SS energy: 2.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -854.047986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.047986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.568553 (E_RNA)
where:
Base-Base interactions energy: -610.452
where: short stacking energy: -234.649
Base-Backbone interact. energy: -0.258
local terms energy: -249.858226
where:
bonds (distance) C4'-P energy: -40.719
bonds (distance) P-C4' energy: -60.797
flat angles C4'-P-C4' energy: -52.329
flat angles P-C4'-P energy: -39.901
tors. eta vs tors. theta energy: -56.113
Dist. restrs. and SS energy: 6.521 (S_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: 342
Temperature: 0.900000
Total energy: -1264.228393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.228393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.098415 (E_RNA)
where:
Base-Base interactions energy: -910.112
where: short stacking energy: -364.762
Base-Backbone interact. energy: -1.167
local terms energy: -353.819539
where:
bonds (distance) C4'-P energy: -68.570
bonds (distance) P-C4' energy: -57.578
flat angles C4'-P-C4' energy: -74.843
flat angles P-C4'-P energy: -51.290
tors. eta vs tors. theta energy: -101.538
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: 2, replica: 1
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -1259.278485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.278485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.148309 (E_RNA)
where:
Base-Base interactions energy: -899.196
where: short stacking energy: -370.913
Base-Backbone interact. energy: -1.510
local terms energy: -359.442133
where:
bonds (distance) C4'-P energy: -62.924
bonds (distance) P-C4' energy: -57.702
flat angles C4'-P-C4' energy: -74.097
flat angles P-C4'-P energy: -53.723
tors. eta vs tors. theta energy: -110.996
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: 3, replica: 8
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -1214.892250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.892250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.619530 (E_RNA)
where:
Base-Base interactions energy: -863.854
where: short stacking energy: -360.710
Base-Backbone interact. energy: -0.847
local terms energy: -353.917915
where:
bonds (distance) C4'-P energy: -60.621
bonds (distance) P-C4' energy: -63.783
flat angles C4'-P-C4' energy: -74.041
flat angles P-C4'-P energy: -52.148
tors. eta vs tors. theta energy: -103.325
Dist. restrs. and SS energy: 3.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -1165.296464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.296464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.854620 (E_RNA)
where:
Base-Base interactions energy: -835.404
where: short stacking energy: -343.504
Base-Backbone interact. energy: -0.534
local terms energy: -329.916744
where:
bonds (distance) C4'-P energy: -55.578
bonds (distance) P-C4' energy: -57.860
flat angles C4'-P-C4' energy: -76.306
flat angles P-C4'-P energy: -47.761
tors. eta vs tors. theta energy: -92.412
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: 5, replica: 5
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -1073.758608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.758608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.974404 (E_RNA)
where:
Base-Base interactions energy: -745.324
where: short stacking energy: -307.799
Base-Backbone interact. energy: -2.345
local terms energy: -327.304996
where:
bonds (distance) C4'-P energy: -63.388
bonds (distance) P-C4' energy: -60.029
flat angles C4'-P-C4' energy: -66.458
flat angles P-C4'-P energy: -46.966
tors. eta vs tors. theta energy: -90.464
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -1040.020086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.020086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.697878 (E_RNA)
where:
Base-Base interactions energy: -727.594
where: short stacking energy: -284.571
Base-Backbone interact. energy: 1.065
local terms energy: -314.169105
where:
bonds (distance) C4'-P energy: -53.125
bonds (distance) P-C4' energy: -65.551
flat angles C4'-P-C4' energy: -74.046
flat angles P-C4'-P energy: -38.436
tors. eta vs tors. theta energy: -83.011
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: 7, replica: 6
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -903.595824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.595824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.515641 (E_RNA)
where:
Base-Base interactions energy: -632.972
where: short stacking energy: -259.854
Base-Backbone interact. energy: -0.185
local terms energy: -276.358618
where:
bonds (distance) C4'-P energy: -56.334
bonds (distance) P-C4' energy: -48.485
flat angles C4'-P-C4' energy: -60.489
flat angles P-C4'-P energy: -40.697
tors. eta vs tors. theta energy: -70.353
Dist. restrs. and SS energy: 5.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -818.148875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.148875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.960179 (E_RNA)
where:
Base-Base interactions energy: -594.261
where: short stacking energy: -221.974
Base-Backbone interact. energy: -0.212
local terms energy: -231.487139
where:
bonds (distance) C4'-P energy: -47.740
bonds (distance) P-C4' energy: -41.734
flat angles C4'-P-C4' energy: -57.800
flat angles P-C4'-P energy: -30.251
tors. eta vs tors. theta energy: -53.962
Dist. restrs. and SS energy: 7.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1317.802218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.802218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.212902 (E_RNA)
where:
Base-Base interactions energy: -939.628
where: short stacking energy: -381.568
Base-Backbone interact. energy: -1.054
local terms energy: -378.530546
where:
bonds (distance) C4'-P energy: -67.196
bonds (distance) P-C4' energy: -72.424
flat angles C4'-P-C4' energy: -74.258
flat angles P-C4'-P energy: -54.654
tors. eta vs tors. theta energy: -109.998
Dist. restrs. and SS energy: 1.411 (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: 1
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -1289.757511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.757511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.361024 (E_RNA)
where:
Base-Base interactions energy: -920.649
where: short stacking energy: -382.561
Base-Backbone interact. energy: 2.908
local terms energy: -372.619566
where:
bonds (distance) C4'-P energy: -61.361
bonds (distance) P-C4' energy: -67.250
flat angles C4'-P-C4' energy: -84.915
flat angles P-C4'-P energy: -52.790
tors. eta vs tors. theta energy: -106.304
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: 3, replica: 8
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -1182.224152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.224152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.021383 (E_RNA)
where:
Base-Base interactions energy: -864.434
where: short stacking energy: -362.618
Base-Backbone interact. energy: 1.909
local terms energy: -323.496174
where:
bonds (distance) C4'-P energy: -53.826
bonds (distance) P-C4' energy: -49.958
flat angles C4'-P-C4' energy: -66.633
flat angles P-C4'-P energy: -51.384
tors. eta vs tors. theta energy: -101.694
Dist. restrs. and SS energy: 3.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -1149.659599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.659599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.920370 (E_RNA)
where:
Base-Base interactions energy: -812.552
where: short stacking energy: -333.116
Base-Backbone interact. energy: -0.576
local terms energy: -338.791924
where:
bonds (distance) C4'-P energy: -55.301
bonds (distance) P-C4' energy: -69.839
flat angles C4'-P-C4' energy: -67.951
flat angles P-C4'-P energy: -50.098
tors. eta vs tors. theta energy: -95.603
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -1110.370975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.370975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.157929 (E_RNA)
where:
Base-Base interactions energy: -789.745
where: short stacking energy: -314.279
Base-Backbone interact. energy: -0.679
local terms energy: -320.734012
where:
bonds (distance) C4'-P energy: -63.899
bonds (distance) P-C4' energy: -50.679
flat angles C4'-P-C4' energy: -71.076
flat angles P-C4'-P energy: -42.697
tors. eta vs tors. theta energy: -92.384
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: 6, replica: 3
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -1045.966667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.966667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.167536 (E_RNA)
where:
Base-Base interactions energy: -739.577
where: short stacking energy: -306.898
Base-Backbone interact. energy: -1.004
local terms energy: -306.586906
where:
bonds (distance) C4'-P energy: -51.600
bonds (distance) P-C4' energy: -54.569
flat angles C4'-P-C4' energy: -69.787
flat angles P-C4'-P energy: -47.247
tors. eta vs tors. theta energy: -83.385
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -924.796428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.796428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.667359 (E_RNA)
where:
Base-Base interactions energy: -645.528
where: short stacking energy: -252.202
Base-Backbone interact. energy: -1.967
local terms energy: -282.172391
where:
bonds (distance) C4'-P energy: -64.080
bonds (distance) P-C4' energy: -55.515
flat angles C4'-P-C4' energy: -62.613
flat angles P-C4'-P energy: -32.275
tors. eta vs tors. theta energy: -67.689
Dist. restrs. and SS energy: 4.871 (S_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: 343
Temperature: 1.350000
Total energy: -825.594497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.594497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.060554 (E_RNA)
where:
Base-Base interactions energy: -585.969
where: short stacking energy: -226.050
Base-Backbone interact. energy: 1.334
local terms energy: -248.425398
where:
bonds (distance) C4'-P energy: -46.073
bonds (distance) P-C4' energy: -50.849
flat angles C4'-P-C4' energy: -56.196
flat angles P-C4'-P energy: -29.673
tors. eta vs tors. theta energy: -65.633
Dist. restrs. and SS energy: 7.466 (S_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: 344
Temperature: 0.900000
Total energy: -1299.445144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.445144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.739010 (E_RNA)
where:
Base-Base interactions energy: -923.088
where: short stacking energy: -374.339
Base-Backbone interact. energy: 1.438
local terms energy: -378.089202
where:
bonds (distance) C4'-P energy: -70.291
bonds (distance) P-C4' energy: -63.975
flat angles C4'-P-C4' energy: -80.420
flat angles P-C4'-P energy: -55.583
tors. eta vs tors. theta energy: -107.820
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: 1
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -1260.788941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.788941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.275317 (E_RNA)
where:
Base-Base interactions energy: -888.182
where: short stacking energy: -369.822
Base-Backbone interact. energy: -1.442
local terms energy: -371.651590
where:
bonds (distance) C4'-P energy: -66.484
bonds (distance) P-C4' energy: -61.510
flat angles C4'-P-C4' energy: -81.757
flat angles P-C4'-P energy: -57.108
tors. eta vs tors. theta energy: -104.792
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: 3, replica: 8
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -1208.461626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.461626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.261014 (E_RNA)
where:
Base-Base interactions energy: -850.881
where: short stacking energy: -341.889
Base-Backbone interact. energy: 1.288
local terms energy: -362.667471
where:
bonds (distance) C4'-P energy: -62.192
bonds (distance) P-C4' energy: -65.375
flat angles C4'-P-C4' energy: -80.889
flat angles P-C4'-P energy: -53.717
tors. eta vs tors. theta energy: -100.495
Dist. restrs. and SS energy: 3.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -1140.205994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.205994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.872212 (E_RNA)
where:
Base-Base interactions energy: -817.575
where: short stacking energy: -334.012
Base-Backbone interact. energy: -0.818
local terms energy: -322.478791
where:
bonds (distance) C4'-P energy: -54.524
bonds (distance) P-C4' energy: -63.933
flat angles C4'-P-C4' energy: -66.322
flat angles P-C4'-P energy: -48.516
tors. eta vs tors. theta energy: -89.183
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: 5
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -1088.487552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.487552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.504426 (E_RNA)
where:
Base-Base interactions energy: -765.367
where: short stacking energy: -313.509
Base-Backbone interact. energy: -0.803
local terms energy: -323.334478
where:
bonds (distance) C4'-P energy: -54.993
bonds (distance) P-C4' energy: -67.885
flat angles C4'-P-C4' energy: -65.602
flat angles P-C4'-P energy: -43.597
tors. eta vs tors. theta energy: -91.258
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: 6, replica: 3
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -1005.930951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.930951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.842593 (E_RNA)
where:
Base-Base interactions energy: -715.451
where: short stacking energy: -275.550
Base-Backbone interact. energy: -0.631
local terms energy: -290.760631
where:
bonds (distance) C4'-P energy: -51.600
bonds (distance) P-C4' energy: -59.209
flat angles C4'-P-C4' energy: -68.982
flat angles P-C4'-P energy: -43.910
tors. eta vs tors. theta energy: -67.058
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: 7, replica: 6
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -954.301131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.301131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.142303 (E_RNA)
where:
Base-Base interactions energy: -667.218
where: short stacking energy: -255.208
Base-Backbone interact. energy: -0.563
local terms energy: -291.361237
where:
bonds (distance) C4'-P energy: -58.562
bonds (distance) P-C4' energy: -60.807
flat angles C4'-P-C4' energy: -64.731
flat angles P-C4'-P energy: -39.084
tors. eta vs tors. theta energy: -68.176
Dist. restrs. and SS energy: 4.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -854.191711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.191711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.306057 (E_RNA)
where:
Base-Base interactions energy: -587.470
where: short stacking energy: -235.003
Base-Backbone interact. energy: 0.641
local terms energy: -279.477167
where:
bonds (distance) C4'-P energy: -55.881
bonds (distance) P-C4' energy: -62.083
flat angles C4'-P-C4' energy: -53.021
flat angles P-C4'-P energy: -45.915
tors. eta vs tors. theta energy: -62.577
Dist. restrs. and SS energy: 12.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1286.178124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.178124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.931830 (E_RNA)
where:
Base-Base interactions energy: -908.699
where: short stacking energy: -366.585
Base-Backbone interact. energy: -1.821
local terms energy: -376.411406
where:
bonds (distance) C4'-P energy: -62.786
bonds (distance) P-C4' energy: -68.003
flat angles C4'-P-C4' energy: -83.510
flat angles P-C4'-P energy: -57.407
tors. eta vs tors. theta energy: -104.705
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: 2, replica: 1
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -1248.612889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.612889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.848301 (E_RNA)
where:
Base-Base interactions energy: -896.298
where: short stacking energy: -367.333
Base-Backbone interact. energy: -2.068
local terms energy: -351.482492
where:
bonds (distance) C4'-P energy: -55.618
bonds (distance) P-C4' energy: -67.116
flat angles C4'-P-C4' energy: -72.132
flat angles P-C4'-P energy: -51.243
tors. eta vs tors. theta energy: -105.374
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: 3, replica: 8
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -1216.884029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.884029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.057157 (E_RNA)
where:
Base-Base interactions energy: -873.394
where: short stacking energy: -360.433
Base-Backbone interact. energy: 1.190
local terms energy: -347.853161
where:
bonds (distance) C4'-P energy: -58.067
bonds (distance) P-C4' energy: -59.810
flat angles C4'-P-C4' energy: -70.266
flat angles P-C4'-P energy: -52.001
tors. eta vs tors. theta energy: -107.710
Dist. restrs. and SS energy: 3.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -1129.719296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.719296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.548214 (E_RNA)
where:
Base-Base interactions energy: -790.158
where: short stacking energy: -312.331
Base-Backbone interact. energy: 1.626
local terms energy: -342.015940
where:
bonds (distance) C4'-P energy: -61.942
bonds (distance) P-C4' energy: -68.577
flat angles C4'-P-C4' energy: -73.573
flat angles P-C4'-P energy: -52.043
tors. eta vs tors. theta energy: -85.881
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: 5, replica: 5
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -1064.774280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.774280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.095336 (E_RNA)
where:
Base-Base interactions energy: -760.256
where: short stacking energy: -329.126
Base-Backbone interact. energy: 0.180
local terms energy: -306.019959
where:
bonds (distance) C4'-P energy: -55.946
bonds (distance) P-C4' energy: -52.729
flat angles C4'-P-C4' energy: -71.580
flat angles P-C4'-P energy: -36.464
tors. eta vs tors. theta energy: -89.301
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -1012.177658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.177658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.866196 (E_RNA)
where:
Base-Base interactions energy: -715.428
where: short stacking energy: -288.146
Base-Backbone interact. energy: -0.944
local terms energy: -296.494253
where:
bonds (distance) C4'-P energy: -59.326
bonds (distance) P-C4' energy: -60.233
flat angles C4'-P-C4' energy: -62.582
flat angles P-C4'-P energy: -39.923
tors. eta vs tors. theta energy: -74.430
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: 7, replica: 6
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -940.638666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.638666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.304281 (E_RNA)
where:
Base-Base interactions energy: -672.140
where: short stacking energy: -259.792
Base-Backbone interact. energy: -0.807
local terms energy: -270.357249
where:
bonds (distance) C4'-P energy: -50.001
bonds (distance) P-C4' energy: -65.589
flat angles C4'-P-C4' energy: -55.373
flat angles P-C4'-P energy: -34.675
tors. eta vs tors. theta energy: -64.719
Dist. restrs. and SS energy: 2.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -848.923109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.923109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.650476 (E_RNA)
where:
Base-Base interactions energy: -592.744
where: short stacking energy: -226.132
Base-Backbone interact. energy: -0.264
local terms energy: -270.642050
where:
bonds (distance) C4'-P energy: -48.682
bonds (distance) P-C4' energy: -70.641
flat angles C4'-P-C4' energy: -52.158
flat angles P-C4'-P energy: -33.621
tors. eta vs tors. theta energy: -65.540
Dist. restrs. and SS energy: 14.727 (S_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: 346
Temperature: 0.900000
Total energy: -1317.741502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.741502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.275022 (E_RNA)
where:
Base-Base interactions energy: -933.776
where: short stacking energy: -382.662
Base-Backbone interact. energy: -0.481
local terms energy: -384.018522
where:
bonds (distance) C4'-P energy: -68.884
bonds (distance) P-C4' energy: -64.970
flat angles C4'-P-C4' energy: -85.697
flat angles P-C4'-P energy: -52.634
tors. eta vs tors. theta energy: -111.834
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: 2, replica: 1
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -1257.103531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.103531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.720233 (E_RNA)
where:
Base-Base interactions energy: -891.215
where: short stacking energy: -373.407
Base-Backbone interact. energy: 0.797
local terms energy: -367.302231
where:
bonds (distance) C4'-P energy: -61.126
bonds (distance) P-C4' energy: -58.738
flat angles C4'-P-C4' energy: -82.289
flat angles P-C4'-P energy: -57.055
tors. eta vs tors. theta energy: -108.095
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: 3, replica: 8
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -1196.376745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.376745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.280528 (E_RNA)
where:
Base-Base interactions energy: -850.318
where: short stacking energy: -349.165
Base-Backbone interact. energy: -2.003
local terms energy: -347.960102
where:
bonds (distance) C4'-P energy: -52.816
bonds (distance) P-C4' energy: -64.838
flat angles C4'-P-C4' energy: -69.403
flat angles P-C4'-P energy: -56.368
tors. eta vs tors. theta energy: -104.536
Dist. restrs. and SS energy: 3.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -1139.556125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.556125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.267800 (E_RNA)
where:
Base-Base interactions energy: -821.891
where: short stacking energy: -316.273
Base-Backbone interact. energy: -0.317
local terms energy: -318.060484
where:
bonds (distance) C4'-P energy: -54.985
bonds (distance) P-C4' energy: -51.819
flat angles C4'-P-C4' energy: -77.137
flat angles P-C4'-P energy: -42.442
tors. eta vs tors. theta energy: -91.677
Dist. restrs. and SS energy: 0.712 (S_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: 346
Temperature: 1.157143
Total energy: -1059.350457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.350457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.519590 (E_RNA)
where:
Base-Base interactions energy: -740.807
where: short stacking energy: -311.246
Base-Backbone interact. energy: -1.393
local terms energy: -318.319874
where:
bonds (distance) C4'-P energy: -54.542
bonds (distance) P-C4' energy: -57.197
flat angles C4'-P-C4' energy: -70.124
flat angles P-C4'-P energy: -48.694
tors. eta vs tors. theta energy: -87.763
Dist. restrs. and SS energy: 1.169 (S_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: 346
Temperature: 1.221429
Total energy: -1027.273498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.273498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.048279 (E_RNA)
where:
Base-Base interactions energy: -720.020
where: short stacking energy: -292.852
Base-Backbone interact. energy: -1.351
local terms energy: -306.677058
where:
bonds (distance) C4'-P energy: -49.189
bonds (distance) P-C4' energy: -67.385
flat angles C4'-P-C4' energy: -68.056
flat angles P-C4'-P energy: -45.755
tors. eta vs tors. theta energy: -76.291
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -948.905711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.905711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.317243 (E_RNA)
where:
Base-Base interactions energy: -678.412
where: short stacking energy: -268.368
Base-Backbone interact. energy: -0.611
local terms energy: -276.293585
where:
bonds (distance) C4'-P energy: -52.635
bonds (distance) P-C4' energy: -52.083
flat angles C4'-P-C4' energy: -67.630
flat angles P-C4'-P energy: -34.602
tors. eta vs tors. theta energy: -69.343
Dist. restrs. and SS energy: 6.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -864.821719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.821719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.667277 (E_RNA)
where:
Base-Base interactions energy: -617.792
where: short stacking energy: -245.273
Base-Backbone interact. energy: 1.476
local terms energy: -257.351233
where:
bonds (distance) C4'-P energy: -56.611
bonds (distance) P-C4' energy: -68.118
flat angles C4'-P-C4' energy: -51.355
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -61.436
Dist. restrs. and SS energy: 8.846 (S_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: 347
Temperature: 0.900000
Total energy: -1303.144671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.144671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.218313 (E_RNA)
where:
Base-Base interactions energy: -926.919
where: short stacking energy: -374.935
Base-Backbone interact. energy: -0.408
local terms energy: -376.891284
where:
bonds (distance) C4'-P energy: -72.766
bonds (distance) P-C4' energy: -64.875
flat angles C4'-P-C4' energy: -77.843
flat angles P-C4'-P energy: -52.954
tors. eta vs tors. theta energy: -108.453
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: 2, replica: 1
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -1268.007377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.007377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.002038 (E_RNA)
where:
Base-Base interactions energy: -901.499
where: short stacking energy: -352.844
Base-Backbone interact. energy: -0.863
local terms energy: -366.639732
where:
bonds (distance) C4'-P energy: -63.502
bonds (distance) P-C4' energy: -66.825
flat angles C4'-P-C4' energy: -68.073
flat angles P-C4'-P energy: -59.000
tors. eta vs tors. theta energy: -109.240
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -1204.767610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.767610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.836684 (E_RNA)
where:
Base-Base interactions energy: -855.957
where: short stacking energy: -343.066
Base-Backbone interact. energy: -1.050
local terms energy: -352.829015
where:
bonds (distance) C4'-P energy: -57.137
bonds (distance) P-C4' energy: -61.509
flat angles C4'-P-C4' energy: -72.957
flat angles P-C4'-P energy: -56.525
tors. eta vs tors. theta energy: -104.701
Dist. restrs. and SS energy: 5.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -1175.824670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.824670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.744799 (E_RNA)
where:
Base-Base interactions energy: -828.719
where: short stacking energy: -335.723
Base-Backbone interact. energy: -0.272
local terms energy: -347.753999
where:
bonds (distance) C4'-P energy: -53.905
bonds (distance) P-C4' energy: -54.863
flat angles C4'-P-C4' energy: -80.183
flat angles P-C4'-P energy: -59.832
tors. eta vs tors. theta energy: -98.972
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -1079.131978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.131978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.737761 (E_RNA)
where:
Base-Base interactions energy: -762.534
where: short stacking energy: -301.622
Base-Backbone interact. energy: -0.827
local terms energy: -316.376490
where:
bonds (distance) C4'-P energy: -57.801
bonds (distance) P-C4' energy: -65.806
flat angles C4'-P-C4' energy: -69.640
flat angles P-C4'-P energy: -31.596
tors. eta vs tors. theta energy: -91.534
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: 6, replica: 3
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -1077.678690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.678690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.769210 (E_RNA)
where:
Base-Base interactions energy: -784.369
where: short stacking energy: -325.170
Base-Backbone interact. energy: 3.249
local terms energy: -297.649509
where:
bonds (distance) C4'-P energy: -50.910
bonds (distance) P-C4' energy: -63.636
flat angles C4'-P-C4' energy: -58.132
flat angles P-C4'-P energy: -42.528
tors. eta vs tors. theta energy: -82.444
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -905.705975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.705975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.343192 (E_RNA)
where:
Base-Base interactions energy: -636.100
where: short stacking energy: -257.037
Base-Backbone interact. energy: 7.842
local terms energy: -282.085548
where:
bonds (distance) C4'-P energy: -48.427
bonds (distance) P-C4' energy: -68.763
flat angles C4'-P-C4' energy: -63.282
flat angles P-C4'-P energy: -29.722
tors. eta vs tors. theta energy: -71.892
Dist. restrs. and SS energy: 4.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -872.787844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.787844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.194437 (E_RNA)
where:
Base-Base interactions energy: -620.927
where: short stacking energy: -237.151
Base-Backbone interact. energy: -2.567
local terms energy: -255.700041
where:
bonds (distance) C4'-P energy: -45.280
bonds (distance) P-C4' energy: -46.259
flat angles C4'-P-C4' energy: -62.007
flat angles P-C4'-P energy: -43.858
tors. eta vs tors. theta energy: -58.296
Dist. restrs. and SS energy: 6.407 (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: 7
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1292.008155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.008155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.422277 (E_RNA)
where:
Base-Base interactions energy: -910.673
where: short stacking energy: -366.985
Base-Backbone interact. energy: -0.755
local terms energy: -380.994966
where:
bonds (distance) C4'-P energy: -75.909
bonds (distance) P-C4' energy: -58.736
flat angles C4'-P-C4' energy: -84.989
flat angles P-C4'-P energy: -51.379
tors. eta vs tors. theta energy: -109.983
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: 2, replica: 1
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -1286.203822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.203822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.417775 (E_RNA)
where:
Base-Base interactions energy: -911.065
where: short stacking energy: -378.402
Base-Backbone interact. energy: -1.228
local terms energy: -374.125641
where:
bonds (distance) C4'-P energy: -66.052
bonds (distance) P-C4' energy: -59.379
flat angles C4'-P-C4' energy: -80.048
flat angles P-C4'-P energy: -58.847
tors. eta vs tors. theta energy: -109.800
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: 3, replica: 4
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -1212.942779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.942779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.748812 (E_RNA)
where:
Base-Base interactions energy: -853.131
where: short stacking energy: -356.190
Base-Backbone interact. energy: 0.038
local terms energy: -360.655516
where:
bonds (distance) C4'-P energy: -61.631
bonds (distance) P-C4' energy: -68.310
flat angles C4'-P-C4' energy: -69.941
flat angles P-C4'-P energy: -51.748
tors. eta vs tors. theta energy: -109.024
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: 4, replica: 8
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -1175.557296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.557296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.905528 (E_RNA)
where:
Base-Base interactions energy: -843.505
where: short stacking energy: -341.307
Base-Backbone interact. energy: -1.296
local terms energy: -334.103967
where:
bonds (distance) C4'-P energy: -57.450
bonds (distance) P-C4' energy: -57.970
flat angles C4'-P-C4' energy: -74.677
flat angles P-C4'-P energy: -44.715
tors. eta vs tors. theta energy: -99.292
Dist. restrs. and SS energy: 3.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -1071.079438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.079438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.910062 (E_RNA)
where:
Base-Base interactions energy: -747.810
where: short stacking energy: -306.989
Base-Backbone interact. energy: 1.591
local terms energy: -325.690852
where:
bonds (distance) C4'-P energy: -52.209
bonds (distance) P-C4' energy: -66.939
flat angles C4'-P-C4' energy: -76.031
flat angles P-C4'-P energy: -52.613
tors. eta vs tors. theta energy: -77.899
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: 6, replica: 5
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -1056.012176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.012176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.518749 (E_RNA)
where:
Base-Base interactions energy: -749.673
where: short stacking energy: -313.283
Base-Backbone interact. energy: -1.305
local terms energy: -306.540987
where:
bonds (distance) C4'-P energy: -65.315
bonds (distance) P-C4' energy: -47.541
flat angles C4'-P-C4' energy: -60.102
flat angles P-C4'-P energy: -51.820
tors. eta vs tors. theta energy: -81.762
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -965.288806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.288806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.243553 (E_RNA)
where:
Base-Base interactions energy: -686.316
where: short stacking energy: -279.933
Base-Backbone interact. energy: -0.942
local terms energy: -279.986205
where:
bonds (distance) C4'-P energy: -46.132
bonds (distance) P-C4' energy: -51.431
flat angles C4'-P-C4' energy: -59.904
flat angles P-C4'-P energy: -45.615
tors. eta vs tors. theta energy: -76.904
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -811.751002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.751002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.708072 (E_RNA)
where:
Base-Base interactions energy: -587.169
where: short stacking energy: -245.457
Base-Backbone interact. energy: -0.341
local terms energy: -235.198582
where:
bonds (distance) C4'-P energy: -39.338
bonds (distance) P-C4' energy: -56.620
flat angles C4'-P-C4' energy: -42.988
flat angles P-C4'-P energy: -30.379
tors. eta vs tors. theta energy: -65.874
Dist. restrs. and SS energy: 10.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1285.319648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.319648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.763489 (E_RNA)
where:
Base-Base interactions energy: -903.745
where: short stacking energy: -361.873
Base-Backbone interact. energy: -0.984
local terms energy: -381.034764
where:
bonds (distance) C4'-P energy: -68.764
bonds (distance) P-C4' energy: -70.115
flat angles C4'-P-C4' energy: -78.222
flat angles P-C4'-P energy: -54.318
tors. eta vs tors. theta energy: -109.616
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: 2, replica: 1
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -1283.074188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.074188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.612486 (E_RNA)
where:
Base-Base interactions energy: -905.599
where: short stacking energy: -368.352
Base-Backbone interact. energy: -0.799
local terms energy: -377.214505
where:
bonds (distance) C4'-P energy: -59.508
bonds (distance) P-C4' energy: -65.472
flat angles C4'-P-C4' energy: -82.173
flat angles P-C4'-P energy: -60.165
tors. eta vs tors. theta energy: -109.897
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: 3, replica: 4
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -1209.121376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.121376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.963239 (E_RNA)
where:
Base-Base interactions energy: -848.125
where: short stacking energy: -353.159
Base-Backbone interact. energy: -0.830
local terms energy: -361.008890
where:
bonds (distance) C4'-P energy: -75.016
bonds (distance) P-C4' energy: -61.586
flat angles C4'-P-C4' energy: -66.415
flat angles P-C4'-P energy: -54.515
tors. eta vs tors. theta energy: -103.477
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -1176.908327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.908327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.080082 (E_RNA)
where:
Base-Base interactions energy: -852.071
where: short stacking energy: -347.356
Base-Backbone interact. energy: -0.074
local terms energy: -328.935140
where:
bonds (distance) C4'-P energy: -54.643
bonds (distance) P-C4' energy: -48.564
flat angles C4'-P-C4' energy: -75.599
flat angles P-C4'-P energy: -48.450
tors. eta vs tors. theta energy: -101.678
Dist. restrs. and SS energy: 4.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -1072.305431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.305431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.338088 (E_RNA)
where:
Base-Base interactions energy: -754.350
where: short stacking energy: -317.190
Base-Backbone interact. energy: -0.013
local terms energy: -318.975339
where:
bonds (distance) C4'-P energy: -45.745
bonds (distance) P-C4' energy: -62.376
flat angles C4'-P-C4' energy: -73.090
flat angles P-C4'-P energy: -53.855
tors. eta vs tors. theta energy: -83.909
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: 6, replica: 5
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -1030.346118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.346118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.254610 (E_RNA)
where:
Base-Base interactions energy: -739.295
where: short stacking energy: -302.367
Base-Backbone interact. energy: -0.417
local terms energy: -291.541923
where:
bonds (distance) C4'-P energy: -52.507
bonds (distance) P-C4' energy: -39.493
flat angles C4'-P-C4' energy: -66.354
flat angles P-C4'-P energy: -52.865
tors. eta vs tors. theta energy: -80.323
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: 7, replica: 6
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -947.618960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.618960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.175108 (E_RNA)
where:
Base-Base interactions energy: -661.295
where: short stacking energy: -267.467
Base-Backbone interact. energy: -0.362
local terms energy: -290.518079
where:
bonds (distance) C4'-P energy: -50.697
bonds (distance) P-C4' energy: -66.228
flat angles C4'-P-C4' energy: -64.601
flat angles P-C4'-P energy: -32.675
tors. eta vs tors. theta energy: -76.317
Dist. restrs. and SS energy: 4.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -855.088188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.088188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.119124 (E_RNA)
where:
Base-Base interactions energy: -614.149
where: short stacking energy: -239.560
Base-Backbone interact. energy: 2.797
local terms energy: -258.767516
where:
bonds (distance) C4'-P energy: -47.782
bonds (distance) P-C4' energy: -53.022
flat angles C4'-P-C4' energy: -63.137
flat angles P-C4'-P energy: -33.585
tors. eta vs tors. theta energy: -61.242
Dist. restrs. and SS energy: 15.031 (S_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: 350
Temperature: 0.900000
Total energy: -1281.989798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.989798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.970079 (E_RNA)
where:
Base-Base interactions energy: -906.668
where: short stacking energy: -364.316
Base-Backbone interact. energy: -0.667
local terms energy: -375.634772
where:
bonds (distance) C4'-P energy: -63.296
bonds (distance) P-C4' energy: -65.033
flat angles C4'-P-C4' energy: -77.003
flat angles P-C4'-P energy: -61.611
tors. eta vs tors. theta energy: -108.691
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -1252.076668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.076668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.939820 (E_RNA)
where:
Base-Base interactions energy: -895.669
where: short stacking energy: -371.445
Base-Backbone interact. energy: -0.490
local terms energy: -356.781457
where:
bonds (distance) C4'-P energy: -58.380
bonds (distance) P-C4' energy: -65.322
flat angles C4'-P-C4' energy: -74.463
flat angles P-C4'-P energy: -51.241
tors. eta vs tors. theta energy: -107.375
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: 3, replica: 4
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -1190.067692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.067692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.836758 (E_RNA)
where:
Base-Base interactions energy: -833.156
where: short stacking energy: -348.094
Base-Backbone interact. energy: -0.425
local terms energy: -357.255745
where:
bonds (distance) C4'-P energy: -60.879
bonds (distance) P-C4' energy: -61.016
flat angles C4'-P-C4' energy: -74.389
flat angles P-C4'-P energy: -54.470
tors. eta vs tors. theta energy: -106.501
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: 8
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -1155.227126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.227126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.260094 (E_RNA)
where:
Base-Base interactions energy: -819.365
where: short stacking energy: -342.156
Base-Backbone interact. energy: 0.165
local terms energy: -340.060442
where:
bonds (distance) C4'-P energy: -54.791
bonds (distance) P-C4' energy: -61.375
flat angles C4'-P-C4' energy: -81.437
flat angles P-C4'-P energy: -43.821
tors. eta vs tors. theta energy: -98.636
Dist. restrs. and SS energy: 4.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -1081.348547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.348547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.424413 (E_RNA)
where:
Base-Base interactions energy: -751.354
where: short stacking energy: -309.616
Base-Backbone interact. energy: 0.288
local terms energy: -331.359280
where:
bonds (distance) C4'-P energy: -64.490
bonds (distance) P-C4' energy: -66.870
flat angles C4'-P-C4' energy: -66.627
flat angles P-C4'-P energy: -47.640
tors. eta vs tors. theta energy: -85.732
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -1044.729829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.729829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.697680 (E_RNA)
where:
Base-Base interactions energy: -745.839
where: short stacking energy: -292.442
Base-Backbone interact. energy: -0.885
local terms energy: -298.974030
where:
bonds (distance) C4'-P energy: -53.325
bonds (distance) P-C4' energy: -59.097
flat angles C4'-P-C4' energy: -68.306
flat angles P-C4'-P energy: -34.729
tors. eta vs tors. theta energy: -83.517
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -942.332428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.332428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.745616 (E_RNA)
where:
Base-Base interactions energy: -649.825
where: short stacking energy: -260.872
Base-Backbone interact. energy: 1.542
local terms energy: -298.463082
where:
bonds (distance) C4'-P energy: -54.504
bonds (distance) P-C4' energy: -57.898
flat angles C4'-P-C4' energy: -61.762
flat angles P-C4'-P energy: -55.351
tors. eta vs tors. theta energy: -68.949
Dist. restrs. and SS energy: 4.413 (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: 2
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -846.326959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.326959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.441650 (E_RNA)
where:
Base-Base interactions energy: -614.406
where: short stacking energy: -239.804
Base-Backbone interact. energy: 2.978
local terms energy: -250.013320
where:
bonds (distance) C4'-P energy: -45.437
bonds (distance) P-C4' energy: -46.614
flat angles C4'-P-C4' energy: -60.541
flat angles P-C4'-P energy: -36.324
tors. eta vs tors. theta energy: -61.097
Dist. restrs. and SS energy: 15.115 (S_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: 351
Temperature: 0.900000
Total energy: -1272.121344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.121344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.795325 (E_RNA)
where:
Base-Base interactions energy: -909.787
where: short stacking energy: -369.976
Base-Backbone interact. energy: -0.717
local terms energy: -362.291522
where:
bonds (distance) C4'-P energy: -62.953
bonds (distance) P-C4' energy: -62.599
flat angles C4'-P-C4' energy: -79.884
flat angles P-C4'-P energy: -53.449
tors. eta vs tors. theta energy: -103.406
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: 2, replica: 4
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -1251.215543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.215543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.927786 (E_RNA)
where:
Base-Base interactions energy: -888.902
where: short stacking energy: -367.482
Base-Backbone interact. energy: 0.782
local terms energy: -363.808517
where:
bonds (distance) C4'-P energy: -53.588
bonds (distance) P-C4' energy: -70.441
flat angles C4'-P-C4' energy: -80.240
flat angles P-C4'-P energy: -48.355
tors. eta vs tors. theta energy: -111.185
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -1252.647222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.647222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.935284 (E_RNA)
where:
Base-Base interactions energy: -891.117
where: short stacking energy: -360.972
Base-Backbone interact. energy: -0.293
local terms energy: -361.526169
where:
bonds (distance) C4'-P energy: -68.036
bonds (distance) P-C4' energy: -63.804
flat angles C4'-P-C4' energy: -72.291
flat angles P-C4'-P energy: -50.998
tors. eta vs tors. theta energy: -106.398
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: 4, replica: 8
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -1154.297234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.297234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.193341 (E_RNA)
where:
Base-Base interactions energy: -844.449
where: short stacking energy: -338.910
Base-Backbone interact. energy: -1.280
local terms energy: -312.464306
where:
bonds (distance) C4'-P energy: -43.535
bonds (distance) P-C4' energy: -56.576
flat angles C4'-P-C4' energy: -76.419
flat angles P-C4'-P energy: -38.138
tors. eta vs tors. theta energy: -97.797
Dist. restrs. and SS energy: 3.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -1090.075538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.075538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.028706 (E_RNA)
where:
Base-Base interactions energy: -762.613
where: short stacking energy: -334.292
Base-Backbone interact. energy: 0.459
local terms energy: -328.875375
where:
bonds (distance) C4'-P energy: -54.407
bonds (distance) P-C4' energy: -54.122
flat angles C4'-P-C4' energy: -78.401
flat angles P-C4'-P energy: -43.028
tors. eta vs tors. theta energy: -98.917
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: 6, replica: 5
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -1048.691080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.691080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.860039 (E_RNA)
where:
Base-Base interactions energy: -740.818
where: short stacking energy: -312.377
Base-Backbone interact. energy: -1.581
local terms energy: -307.461189
where:
bonds (distance) C4'-P energy: -54.157
bonds (distance) P-C4' energy: -58.024
flat angles C4'-P-C4' energy: -69.783
flat angles P-C4'-P energy: -39.035
tors. eta vs tors. theta energy: -86.462
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -982.612670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.612670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.156820 (E_RNA)
where:
Base-Base interactions energy: -692.642
where: short stacking energy: -273.968
Base-Backbone interact. energy: 0.020
local terms energy: -293.534997
where:
bonds (distance) C4'-P energy: -49.765
bonds (distance) P-C4' energy: -70.157
flat angles C4'-P-C4' energy: -65.969
flat angles P-C4'-P energy: -41.330
tors. eta vs tors. theta energy: -66.315
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: 8, replica: 2
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -839.594191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.594191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.820858 (E_RNA)
where:
Base-Base interactions energy: -595.722
where: short stacking energy: -229.926
Base-Backbone interact. energy: 0.951
local terms energy: -260.049990
where:
bonds (distance) C4'-P energy: -45.151
bonds (distance) P-C4' energy: -44.577
flat angles C4'-P-C4' energy: -70.115
flat angles P-C4'-P energy: -40.170
tors. eta vs tors. theta energy: -60.038
Dist. restrs. and SS energy: 15.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1295.214294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.214294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.027880 (E_RNA)
where:
Base-Base interactions energy: -932.526
where: short stacking energy: -368.261
Base-Backbone interact. energy: -0.698
local terms energy: -362.803840
where:
bonds (distance) C4'-P energy: -63.698
bonds (distance) P-C4' energy: -61.776
flat angles C4'-P-C4' energy: -76.091
flat angles P-C4'-P energy: -59.050
tors. eta vs tors. theta energy: -102.189
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: 2, replica: 4
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -1251.645371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.645371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.191936 (E_RNA)
where:
Base-Base interactions energy: -888.790
where: short stacking energy: -373.677
Base-Backbone interact. energy: -0.426
local terms energy: -362.976731
where:
bonds (distance) C4'-P energy: -60.617
bonds (distance) P-C4' energy: -63.433
flat angles C4'-P-C4' energy: -78.783
flat angles P-C4'-P energy: -53.743
tors. eta vs tors. theta energy: -106.401
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: 3, replica: 1
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -1233.927617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.927617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.198183 (E_RNA)
where:
Base-Base interactions energy: -882.470
where: short stacking energy: -360.837
Base-Backbone interact. energy: 3.916
local terms energy: -356.643316
where:
bonds (distance) C4'-P energy: -58.400
bonds (distance) P-C4' energy: -67.205
flat angles C4'-P-C4' energy: -73.537
flat angles P-C4'-P energy: -52.835
tors. eta vs tors. theta energy: -104.666
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -1150.004658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.004658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.335733 (E_RNA)
where:
Base-Base interactions energy: -815.312
where: short stacking energy: -332.593
Base-Backbone interact. energy: -1.412
local terms energy: -337.611658
where:
bonds (distance) C4'-P energy: -64.720
bonds (distance) P-C4' energy: -51.253
flat angles C4'-P-C4' energy: -69.423
flat angles P-C4'-P energy: -48.006
tors. eta vs tors. theta energy: -104.210
Dist. restrs. and SS energy: 4.331 (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: 3
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -1077.585999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.585999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.155758 (E_RNA)
where:
Base-Base interactions energy: -748.095
where: short stacking energy: -307.558
Base-Backbone interact. energy: 0.874
local terms energy: -330.935083
where:
bonds (distance) C4'-P energy: -59.159
bonds (distance) P-C4' energy: -54.575
flat angles C4'-P-C4' energy: -79.784
flat angles P-C4'-P energy: -46.717
tors. eta vs tors. theta energy: -90.700
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: 6, replica: 5
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -1023.291690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.291690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.605819 (E_RNA)
where:
Base-Base interactions energy: -729.563
where: short stacking energy: -303.522
Base-Backbone interact. energy: -0.120
local terms energy: -294.922631
where:
bonds (distance) C4'-P energy: -53.984
bonds (distance) P-C4' energy: -59.744
flat angles C4'-P-C4' energy: -60.691
flat angles P-C4'-P energy: -34.574
tors. eta vs tors. theta energy: -85.930
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -931.072277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.072277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.948539 (E_RNA)
where:
Base-Base interactions energy: -666.592
where: short stacking energy: -262.102
Base-Backbone interact. energy: 0.032
local terms energy: -268.388828
where:
bonds (distance) C4'-P energy: -49.009
bonds (distance) P-C4' energy: -61.496
flat angles C4'-P-C4' energy: -55.735
flat angles P-C4'-P energy: -38.189
tors. eta vs tors. theta energy: -63.960
Dist. restrs. and SS energy: 3.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -825.450285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.450285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.927585 (E_RNA)
where:
Base-Base interactions energy: -564.319
where: short stacking energy: -224.997
Base-Backbone interact. energy: 2.913
local terms energy: -277.521954
where:
bonds (distance) C4'-P energy: -64.149
bonds (distance) P-C4' energy: -47.841
flat angles C4'-P-C4' energy: -68.936
flat angles P-C4'-P energy: -49.148
tors. eta vs tors. theta energy: -47.447
Dist. restrs. and SS energy: 13.477 (S_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: 353
Temperature: 0.900000
Total energy: -1304.672592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.672592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.952573 (E_RNA)
where:
Base-Base interactions energy: -920.057
where: short stacking energy: -361.848
Base-Backbone interact. energy: -0.437
local terms energy: -385.459207
where:
bonds (distance) C4'-P energy: -67.403
bonds (distance) P-C4' energy: -76.143
flat angles C4'-P-C4' energy: -81.783
flat angles P-C4'-P energy: -57.650
tors. eta vs tors. theta energy: -102.480
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -1233.101984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.101984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.833377 (E_RNA)
where:
Base-Base interactions energy: -860.962
where: short stacking energy: -366.317
Base-Backbone interact. energy: -0.583
local terms energy: -372.288343
where:
bonds (distance) C4'-P energy: -68.703
bonds (distance) P-C4' energy: -66.708
flat angles C4'-P-C4' energy: -74.314
flat angles P-C4'-P energy: -55.684
tors. eta vs tors. theta energy: -106.879
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -1212.603722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.603722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.157680 (E_RNA)
where:
Base-Base interactions energy: -864.759
where: short stacking energy: -349.524
Base-Backbone interact. energy: -0.228
local terms energy: -348.170569
where:
bonds (distance) C4'-P energy: -55.423
bonds (distance) P-C4' energy: -65.076
flat angles C4'-P-C4' energy: -77.777
flat angles P-C4'-P energy: -50.273
tors. eta vs tors. theta energy: -99.622
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: 8
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -1164.943009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.943009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.974555 (E_RNA)
where:
Base-Base interactions energy: -845.951
where: short stacking energy: -340.891
Base-Backbone interact. energy: -0.417
local terms energy: -325.606469
where:
bonds (distance) C4'-P energy: -50.275
bonds (distance) P-C4' energy: -65.544
flat angles C4'-P-C4' energy: -62.041
flat angles P-C4'-P energy: -51.082
tors. eta vs tors. theta energy: -96.664
Dist. restrs. and SS energy: 7.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -1056.296796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.296796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.547052 (E_RNA)
where:
Base-Base interactions energy: -751.091
where: short stacking energy: -315.714
Base-Backbone interact. energy: -0.719
local terms energy: -305.737722
where:
bonds (distance) C4'-P energy: -51.337
bonds (distance) P-C4' energy: -52.444
flat angles C4'-P-C4' energy: -70.032
flat angles P-C4'-P energy: -42.008
tors. eta vs tors. theta energy: -89.917
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -1031.935369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.935369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.341741 (E_RNA)
where:
Base-Base interactions energy: -732.917
where: short stacking energy: -297.912
Base-Backbone interact. energy: 3.228
local terms energy: -303.652508
where:
bonds (distance) C4'-P energy: -59.249
bonds (distance) P-C4' energy: -52.633
flat angles C4'-P-C4' energy: -64.394
flat angles P-C4'-P energy: -44.609
tors. eta vs tors. theta energy: -82.767
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -923.782552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.782552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.402987 (E_RNA)
where:
Base-Base interactions energy: -657.047
where: short stacking energy: -260.499
Base-Backbone interact. energy: -0.633
local terms energy: -269.723842
where:
bonds (distance) C4'-P energy: -40.861
bonds (distance) P-C4' energy: -61.154
flat angles C4'-P-C4' energy: -62.712
flat angles P-C4'-P energy: -41.834
tors. eta vs tors. theta energy: -63.162
Dist. restrs. and SS energy: 3.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -811.435117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.435117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.564668 (E_RNA)
where:
Base-Base interactions energy: -555.207
where: short stacking energy: -219.490
Base-Backbone interact. energy: -0.586
local terms energy: -266.771707
where:
bonds (distance) C4'-P energy: -59.409
bonds (distance) P-C4' energy: -55.722
flat angles C4'-P-C4' energy: -60.284
flat angles P-C4'-P energy: -31.199
tors. eta vs tors. theta energy: -60.158
Dist. restrs. and SS energy: 11.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1280.117944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.117944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.824516 (E_RNA)
where:
Base-Base interactions energy: -911.895
where: short stacking energy: -372.731
Base-Backbone interact. energy: -0.120
local terms energy: -368.809864
where:
bonds (distance) C4'-P energy: -66.510
bonds (distance) P-C4' energy: -71.615
flat angles C4'-P-C4' energy: -75.328
flat angles P-C4'-P energy: -54.690
tors. eta vs tors. theta energy: -100.667
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: 2, replica: 4
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -1214.457246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.457246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.390623 (E_RNA)
where:
Base-Base interactions energy: -855.647
where: short stacking energy: -366.674
Base-Backbone interact. energy: 0.498
local terms energy: -360.241750
where:
bonds (distance) C4'-P energy: -70.590
bonds (distance) P-C4' energy: -64.759
flat angles C4'-P-C4' energy: -68.569
flat angles P-C4'-P energy: -51.947
tors. eta vs tors. theta energy: -104.377
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -1224.767365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.767365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.343812 (E_RNA)
where:
Base-Base interactions energy: -865.647
where: short stacking energy: -342.942
Base-Backbone interact. energy: 1.062
local terms energy: -360.758820
where:
bonds (distance) C4'-P energy: -69.683
bonds (distance) P-C4' energy: -61.724
flat angles C4'-P-C4' energy: -78.759
flat angles P-C4'-P energy: -51.041
tors. eta vs tors. theta energy: -99.552
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: 4, replica: 8
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -1163.619642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.619642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.423652 (E_RNA)
where:
Base-Base interactions energy: -833.844
where: short stacking energy: -331.993
Base-Backbone interact. energy: -1.752
local terms energy: -334.827603
where:
bonds (distance) C4'-P energy: -63.015
bonds (distance) P-C4' energy: -50.824
flat angles C4'-P-C4' energy: -65.562
flat angles P-C4'-P energy: -52.815
tors. eta vs tors. theta energy: -102.613
Dist. restrs. and SS energy: 6.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -1081.573890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.573890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.595556 (E_RNA)
where:
Base-Base interactions energy: -765.131
where: short stacking energy: -312.561
Base-Backbone interact. energy: -0.069
local terms energy: -317.395952
where:
bonds (distance) C4'-P energy: -53.995
bonds (distance) P-C4' energy: -65.956
flat angles C4'-P-C4' energy: -59.573
flat angles P-C4'-P energy: -45.608
tors. eta vs tors. theta energy: -92.265
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: 6, replica: 5
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -1037.151640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.151640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.517550 (E_RNA)
where:
Base-Base interactions energy: -726.290
where: short stacking energy: -308.103
Base-Backbone interact. energy: -0.379
local terms energy: -311.848598
where:
bonds (distance) C4'-P energy: -64.297
bonds (distance) P-C4' energy: -64.629
flat angles C4'-P-C4' energy: -56.653
flat angles P-C4'-P energy: -43.724
tors. eta vs tors. theta energy: -82.546
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: 7, replica: 6
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -938.892034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.892034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.354481 (E_RNA)
where:
Base-Base interactions energy: -673.465
where: short stacking energy: -271.082
Base-Backbone interact. energy: -0.178
local terms energy: -267.710923
where:
bonds (distance) C4'-P energy: -37.414
bonds (distance) P-C4' energy: -55.930
flat angles C4'-P-C4' energy: -63.996
flat angles P-C4'-P energy: -39.818
tors. eta vs tors. theta energy: -70.554
Dist. restrs. and SS energy: 2.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -867.818535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.818535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.680613 (E_RNA)
where:
Base-Base interactions energy: -629.896
where: short stacking energy: -252.883
Base-Backbone interact. energy: 2.422
local terms energy: -248.206679
where:
bonds (distance) C4'-P energy: -55.329
bonds (distance) P-C4' energy: -45.055
flat angles C4'-P-C4' energy: -48.637
flat angles P-C4'-P energy: -37.753
tors. eta vs tors. theta energy: -61.433
Dist. restrs. and SS energy: 7.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1293.826186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.826186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.711324 (E_RNA)
where:
Base-Base interactions energy: -928.680
where: short stacking energy: -365.407
Base-Backbone interact. energy: -0.554
local terms energy: -365.477444
where:
bonds (distance) C4'-P energy: -61.599
bonds (distance) P-C4' energy: -68.277
flat angles C4'-P-C4' energy: -78.877
flat angles P-C4'-P energy: -53.636
tors. eta vs tors. theta energy: -103.088
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -1223.442312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.442312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.256816 (E_RNA)
where:
Base-Base interactions energy: -849.583
where: short stacking energy: -363.138
Base-Backbone interact. energy: 1.547
local terms energy: -376.220905
where:
bonds (distance) C4'-P energy: -69.467
bonds (distance) P-C4' energy: -74.933
flat angles C4'-P-C4' energy: -75.212
flat angles P-C4'-P energy: -51.435
tors. eta vs tors. theta energy: -105.174
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: 3, replica: 1
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -1208.915660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.915660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.807605 (E_RNA)
where:
Base-Base interactions energy: -869.688
where: short stacking energy: -343.843
Base-Backbone interact. energy: -1.110
local terms energy: -339.009862
where:
bonds (distance) C4'-P energy: -60.035
bonds (distance) P-C4' energy: -69.534
flat angles C4'-P-C4' energy: -67.292
flat angles P-C4'-P energy: -48.033
tors. eta vs tors. theta energy: -94.116
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: 4, replica: 3
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -1089.759994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.759994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.643295 (E_RNA)
where:
Base-Base interactions energy: -781.650
where: short stacking energy: -326.440
Base-Backbone interact. energy: -0.322
local terms energy: -308.671661
where:
bonds (distance) C4'-P energy: -50.383
bonds (distance) P-C4' energy: -53.677
flat angles C4'-P-C4' energy: -68.741
flat angles P-C4'-P energy: -46.226
tors. eta vs tors. theta energy: -89.645
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: 5, replica: 8
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -1111.160738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.160738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.543644 (E_RNA)
where:
Base-Base interactions energy: -792.908
where: short stacking energy: -307.211
Base-Backbone interact. energy: -2.297
local terms energy: -322.339040
where:
bonds (distance) C4'-P energy: -54.296
bonds (distance) P-C4' energy: -59.654
flat angles C4'-P-C4' energy: -69.629
flat angles P-C4'-P energy: -47.016
tors. eta vs tors. theta energy: -91.743
Dist. restrs. and SS energy: 6.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -1071.811423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.811423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.160875 (E_RNA)
where:
Base-Base interactions energy: -767.645
where: short stacking energy: -309.017
Base-Backbone interact. energy: -1.118
local terms energy: -304.397469
where:
bonds (distance) C4'-P energy: -49.165
bonds (distance) P-C4' energy: -49.783
flat angles C4'-P-C4' energy: -70.979
flat angles P-C4'-P energy: -46.843
tors. eta vs tors. theta energy: -87.628
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: 7, replica: 6
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -948.336791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.336791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.409887 (E_RNA)
where:
Base-Base interactions energy: -653.483
where: short stacking energy: -257.450
Base-Backbone interact. energy: 2.307
local terms energy: -300.233215
where:
bonds (distance) C4'-P energy: -58.778
bonds (distance) P-C4' energy: -55.071
flat angles C4'-P-C4' energy: -68.665
flat angles P-C4'-P energy: -50.373
tors. eta vs tors. theta energy: -67.347
Dist. restrs. and SS energy: 3.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -838.052069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.052069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.572357 (E_RNA)
where:
Base-Base interactions energy: -595.724
where: short stacking energy: -236.934
Base-Backbone interact. energy: -0.141
local terms energy: -262.706838
where:
bonds (distance) C4'-P energy: -45.043
bonds (distance) P-C4' energy: -64.184
flat angles C4'-P-C4' energy: -46.262
flat angles P-C4'-P energy: -49.275
tors. eta vs tors. theta energy: -57.943
Dist. restrs. and SS energy: 20.520 (S_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: 356
Temperature: 0.900000
Total energy: -1281.630648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.630648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.060315 (E_RNA)
where:
Base-Base interactions energy: -912.762
where: short stacking energy: -366.997
Base-Backbone interact. energy: 0.656
local terms energy: -369.954395
where:
bonds (distance) C4'-P energy: -70.616
bonds (distance) P-C4' energy: -65.285
flat angles C4'-P-C4' energy: -75.663
flat angles P-C4'-P energy: -53.603
tors. eta vs tors. theta energy: -104.788
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: 2, replica: 4
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -1237.396812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.396812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.940017 (E_RNA)
where:
Base-Base interactions energy: -874.391
where: short stacking energy: -370.791
Base-Backbone interact. energy: 0.243
local terms energy: -363.791925
where:
bonds (distance) C4'-P energy: -54.053
bonds (distance) P-C4' energy: -68.986
flat angles C4'-P-C4' energy: -74.001
flat angles P-C4'-P energy: -53.024
tors. eta vs tors. theta energy: -113.728
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: 3, replica: 1
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -1186.501047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.501047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.822941 (E_RNA)
where:
Base-Base interactions energy: -835.397
where: short stacking energy: -339.058
Base-Backbone interact. energy: -1.027
local terms energy: -351.399292
where:
bonds (distance) C4'-P energy: -60.643
bonds (distance) P-C4' energy: -64.321
flat angles C4'-P-C4' energy: -76.765
flat angles P-C4'-P energy: -49.555
tors. eta vs tors. theta energy: -100.115
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -1112.313747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.313747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.082020 (E_RNA)
where:
Base-Base interactions energy: -764.576
where: short stacking energy: -322.443
Base-Backbone interact. energy: 2.142
local terms energy: -350.648217
where:
bonds (distance) C4'-P energy: -68.888
bonds (distance) P-C4' energy: -59.753
flat angles C4'-P-C4' energy: -75.903
flat angles P-C4'-P energy: -51.720
tors. eta vs tors. theta energy: -94.384
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -1135.423354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.423354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.359433 (E_RNA)
where:
Base-Base interactions energy: -829.445
where: short stacking energy: -315.939
Base-Backbone interact. energy: 2.622
local terms energy: -314.536144
where:
bonds (distance) C4'-P energy: -57.825
bonds (distance) P-C4' energy: -52.315
flat angles C4'-P-C4' energy: -60.368
flat angles P-C4'-P energy: -46.243
tors. eta vs tors. theta energy: -97.786
Dist. restrs. and SS energy: 5.936 (S_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: 356
Temperature: 1.221429
Total energy: -1045.457815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.457815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.199151 (E_RNA)
where:
Base-Base interactions energy: -750.290
where: short stacking energy: -301.881
Base-Backbone interact. energy: 1.693
local terms energy: -298.602040
where:
bonds (distance) C4'-P energy: -49.370
bonds (distance) P-C4' energy: -64.482
flat angles C4'-P-C4' energy: -68.959
flat angles P-C4'-P energy: -35.117
tors. eta vs tors. theta energy: -80.674
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -951.152318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.152318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.586619 (E_RNA)
where:
Base-Base interactions energy: -693.398
where: short stacking energy: -265.412
Base-Backbone interact. energy: -0.399
local terms energy: -261.789790
where:
bonds (distance) C4'-P energy: -51.761
bonds (distance) P-C4' energy: -46.984
flat angles C4'-P-C4' energy: -61.477
flat angles P-C4'-P energy: -31.613
tors. eta vs tors. theta energy: -69.954
Dist. restrs. and SS energy: 4.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -870.603393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.603393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.531656 (E_RNA)
where:
Base-Base interactions energy: -611.459
where: short stacking energy: -245.893
Base-Backbone interact. energy: -0.233
local terms energy: -267.840465
where:
bonds (distance) C4'-P energy: -49.034
bonds (distance) P-C4' energy: -54.705
flat angles C4'-P-C4' energy: -63.580
flat angles P-C4'-P energy: -33.404
tors. eta vs tors. theta energy: -67.118
Dist. restrs. and SS energy: 8.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1294.459803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.459803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.175093 (E_RNA)
where:
Base-Base interactions energy: -925.177
where: short stacking energy: -368.174
Base-Backbone interact. energy: -0.587
local terms energy: -369.411888
where:
bonds (distance) C4'-P energy: -72.469
bonds (distance) P-C4' energy: -68.764
flat angles C4'-P-C4' energy: -74.717
flat angles P-C4'-P energy: -47.378
tors. eta vs tors. theta energy: -106.084
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -1235.646150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.646150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.017129 (E_RNA)
where:
Base-Base interactions energy: -877.950
where: short stacking energy: -367.748
Base-Backbone interact. energy: -0.593
local terms energy: -357.474225
where:
bonds (distance) C4'-P energy: -68.297
bonds (distance) P-C4' energy: -60.705
flat angles C4'-P-C4' energy: -78.044
flat angles P-C4'-P energy: -48.672
tors. eta vs tors. theta energy: -101.756
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: 4
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -1202.282370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.282370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.662451 (E_RNA)
where:
Base-Base interactions energy: -840.621
where: short stacking energy: -356.761
Base-Backbone interact. energy: -0.127
local terms energy: -361.914207
where:
bonds (distance) C4'-P energy: -63.532
bonds (distance) P-C4' energy: -55.809
flat angles C4'-P-C4' energy: -77.172
flat angles P-C4'-P energy: -55.824
tors. eta vs tors. theta energy: -109.579
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: 8
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -1137.042921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.042921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.809400 (E_RNA)
where:
Base-Base interactions energy: -813.735
where: short stacking energy: -318.999
Base-Backbone interact. energy: -0.943
local terms energy: -328.130460
where:
bonds (distance) C4'-P energy: -61.576
bonds (distance) P-C4' energy: -62.154
flat angles C4'-P-C4' energy: -66.158
flat angles P-C4'-P energy: -36.999
tors. eta vs tors. theta energy: -101.245
Dist. restrs. and SS energy: 5.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -1075.192958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.192958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.459236 (E_RNA)
where:
Base-Base interactions energy: -750.654
where: short stacking energy: -314.706
Base-Backbone interact. energy: 0.510
local terms energy: -326.315640
where:
bonds (distance) C4'-P energy: -56.274
bonds (distance) P-C4' energy: -48.718
flat angles C4'-P-C4' energy: -73.746
flat angles P-C4'-P energy: -54.192
tors. eta vs tors. theta energy: -93.387
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -1054.373060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.373060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.799493 (E_RNA)
where:
Base-Base interactions energy: -764.993
where: short stacking energy: -304.865
Base-Backbone interact. energy: -1.000
local terms energy: -288.806949
where:
bonds (distance) C4'-P energy: -62.319
bonds (distance) P-C4' energy: -33.077
flat angles C4'-P-C4' energy: -68.941
flat angles P-C4'-P energy: -44.062
tors. eta vs tors. theta energy: -80.408
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: 6
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -968.795827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.795827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.112351 (E_RNA)
where:
Base-Base interactions energy: -691.758
where: short stacking energy: -280.820
Base-Backbone interact. energy: 0.089
local terms energy: -286.443383
where:
bonds (distance) C4'-P energy: -62.835
bonds (distance) P-C4' energy: -51.319
flat angles C4'-P-C4' energy: -65.098
flat angles P-C4'-P energy: -35.297
tors. eta vs tors. theta energy: -71.894
Dist. restrs. and SS energy: 9.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -881.262001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.262001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.441380 (E_RNA)
where:
Base-Base interactions energy: -613.470
where: short stacking energy: -252.784
Base-Backbone interact. energy: -0.613
local terms energy: -274.358621
where:
bonds (distance) C4'-P energy: -48.682
bonds (distance) P-C4' energy: -52.877
flat angles C4'-P-C4' energy: -57.376
flat angles P-C4'-P energy: -44.567
tors. eta vs tors. theta energy: -70.856
Dist. restrs. and SS energy: 7.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1280.011771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.011771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.549891 (E_RNA)
where:
Base-Base interactions energy: -904.772
where: short stacking energy: -365.633
Base-Backbone interact. energy: -0.437
local terms energy: -375.341293
where:
bonds (distance) C4'-P energy: -74.248
bonds (distance) P-C4' energy: -71.443
flat angles C4'-P-C4' energy: -74.161
flat angles P-C4'-P energy: -52.423
tors. eta vs tors. theta energy: -103.066
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: 2, replica: 1
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -1234.220440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.220440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.814157 (E_RNA)
where:
Base-Base interactions energy: -855.711
where: short stacking energy: -348.276
Base-Backbone interact. energy: -1.157
local terms energy: -377.946620
where:
bonds (distance) C4'-P energy: -70.346
bonds (distance) P-C4' energy: -73.205
flat angles C4'-P-C4' energy: -85.008
flat angles P-C4'-P energy: -49.390
tors. eta vs tors. theta energy: -99.998
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: 3, replica: 4
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -1208.048445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.048445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.632720 (E_RNA)
where:
Base-Base interactions energy: -858.170
where: short stacking energy: -361.427
Base-Backbone interact. energy: 0.919
local terms energy: -351.382400
where:
bonds (distance) C4'-P energy: -67.058
bonds (distance) P-C4' energy: -58.158
flat angles C4'-P-C4' energy: -69.107
flat angles P-C4'-P energy: -51.895
tors. eta vs tors. theta energy: -105.165
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: 4, replica: 8
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -1136.415986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.415986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.314690 (E_RNA)
where:
Base-Base interactions energy: -825.611
where: short stacking energy: -326.105
Base-Backbone interact. energy: -0.953
local terms energy: -315.750312
where:
bonds (distance) C4'-P energy: -55.259
bonds (distance) P-C4' energy: -55.620
flat angles C4'-P-C4' energy: -60.904
flat angles P-C4'-P energy: -47.091
tors. eta vs tors. theta energy: -96.877
Dist. restrs. and SS energy: 5.899 (S_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: 358
Temperature: 1.157143
Total energy: -1076.571182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.571182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.233518 (E_RNA)
where:
Base-Base interactions energy: -764.232
where: short stacking energy: -322.434
Base-Backbone interact. energy: -0.617
local terms energy: -312.384499
where:
bonds (distance) C4'-P energy: -61.579
bonds (distance) P-C4' energy: -44.308
flat angles C4'-P-C4' energy: -68.001
flat angles P-C4'-P energy: -44.160
tors. eta vs tors. theta energy: -94.336
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: 6, replica: 3
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -1044.303690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.303690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.313115 (E_RNA)
where:
Base-Base interactions energy: -737.989
where: short stacking energy: -289.177
Base-Backbone interact. energy: -1.008
local terms energy: -306.315479
where:
bonds (distance) C4'-P energy: -63.112
bonds (distance) P-C4' energy: -47.724
flat angles C4'-P-C4' energy: -65.359
flat angles P-C4'-P energy: -46.816
tors. eta vs tors. theta energy: -83.304
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: 7, replica: 6
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -941.466575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.466575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.901983 (E_RNA)
where:
Base-Base interactions energy: -661.541
where: short stacking energy: -261.347
Base-Backbone interact. energy: 1.391
local terms energy: -285.752389
where:
bonds (distance) C4'-P energy: -59.727
bonds (distance) P-C4' energy: -54.742
flat angles C4'-P-C4' energy: -57.854
flat angles P-C4'-P energy: -38.343
tors. eta vs tors. theta energy: -75.086
Dist. restrs. and SS energy: 4.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -828.611986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.611986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.781713 (E_RNA)
where:
Base-Base interactions energy: -583.087
where: short stacking energy: -233.467
Base-Backbone interact. energy: -2.400
local terms energy: -261.295212
where:
bonds (distance) C4'-P energy: -56.342
bonds (distance) P-C4' energy: -58.925
flat angles C4'-P-C4' energy: -54.343
flat angles P-C4'-P energy: -29.572
tors. eta vs tors. theta energy: -62.113
Dist. restrs. and SS energy: 18.170 (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: 7
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1297.281902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.281902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.204738 (E_RNA)
where:
Base-Base interactions energy: -923.026
where: short stacking energy: -365.908
Base-Backbone interact. energy: 0.228
local terms energy: -375.406735
where:
bonds (distance) C4'-P energy: -70.071
bonds (distance) P-C4' energy: -67.538
flat angles C4'-P-C4' energy: -77.548
flat angles P-C4'-P energy: -54.873
tors. eta vs tors. theta energy: -105.377
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: 2, replica: 1
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -1224.593108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.593108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.260745 (E_RNA)
where:
Base-Base interactions energy: -866.618
where: short stacking energy: -357.552
Base-Backbone interact. energy: -1.844
local terms energy: -356.798669
where:
bonds (distance) C4'-P energy: -50.287
bonds (distance) P-C4' energy: -69.407
flat angles C4'-P-C4' energy: -75.377
flat angles P-C4'-P energy: -56.994
tors. eta vs tors. theta energy: -104.734
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: 4
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -1211.091342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.091342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.102444 (E_RNA)
where:
Base-Base interactions energy: -854.590
where: short stacking energy: -354.102
Base-Backbone interact. energy: -0.177
local terms energy: -357.335722
where:
bonds (distance) C4'-P energy: -65.537
bonds (distance) P-C4' energy: -61.944
flat angles C4'-P-C4' energy: -70.471
flat angles P-C4'-P energy: -51.853
tors. eta vs tors. theta energy: -107.530
Dist. restrs. and SS energy: 1.011 (S_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: 359
Temperature: 1.092857
Total energy: -1157.406249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.406249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.927366 (E_RNA)
where:
Base-Base interactions energy: -819.801
where: short stacking energy: -326.275
Base-Backbone interact. energy: -0.203
local terms energy: -342.924068
where:
bonds (distance) C4'-P energy: -57.222
bonds (distance) P-C4' energy: -65.652
flat angles C4'-P-C4' energy: -77.365
flat angles P-C4'-P energy: -49.165
tors. eta vs tors. theta energy: -93.521
Dist. restrs. and SS energy: 5.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -1080.959915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.959915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.573135 (E_RNA)
where:
Base-Base interactions energy: -754.768
where: short stacking energy: -308.725
Base-Backbone interact. energy: -1.079
local terms energy: -325.726190
where:
bonds (distance) C4'-P energy: -64.699
bonds (distance) P-C4' energy: -56.887
flat angles C4'-P-C4' energy: -72.676
flat angles P-C4'-P energy: -45.420
tors. eta vs tors. theta energy: -86.044
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: 6, replica: 3
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -1088.011385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.011385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.883800 (E_RNA)
where:
Base-Base interactions energy: -766.654
where: short stacking energy: -321.338
Base-Backbone interact. energy: -0.846
local terms energy: -321.384054
where:
bonds (distance) C4'-P energy: -58.963
bonds (distance) P-C4' energy: -62.556
flat angles C4'-P-C4' energy: -64.338
flat angles P-C4'-P energy: -40.828
tors. eta vs tors. theta energy: -94.699
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: 7, replica: 6
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -954.174192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.174192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.860597 (E_RNA)
where:
Base-Base interactions energy: -675.859
where: short stacking energy: -265.308
Base-Backbone interact. energy: 6.893
local terms energy: -289.894677
where:
bonds (distance) C4'-P energy: -60.077
bonds (distance) P-C4' energy: -55.302
flat angles C4'-P-C4' energy: -55.858
flat angles P-C4'-P energy: -46.585
tors. eta vs tors. theta energy: -72.072
Dist. restrs. and SS energy: 4.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -827.356618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.356618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.686736 (E_RNA)
where:
Base-Base interactions energy: -575.207
where: short stacking energy: -234.162
Base-Backbone interact. energy: -1.768
local terms energy: -260.711729
where:
bonds (distance) C4'-P energy: -48.794
bonds (distance) P-C4' energy: -52.178
flat angles C4'-P-C4' energy: -58.239
flat angles P-C4'-P energy: -30.009
tors. eta vs tors. theta energy: -71.492
Dist. restrs. and SS energy: 10.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1290.409932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.409932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.841348 (E_RNA)
where:
Base-Base interactions energy: -921.922
where: short stacking energy: -374.276
Base-Backbone interact. energy: -2.008
local terms energy: -366.911199
where:
bonds (distance) C4'-P energy: -66.012
bonds (distance) P-C4' energy: -66.318
flat angles C4'-P-C4' energy: -71.398
flat angles P-C4'-P energy: -54.959
tors. eta vs tors. theta energy: -108.225
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: 1
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -1252.363454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.363454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.975175 (E_RNA)
where:
Base-Base interactions energy: -883.219
where: short stacking energy: -366.245
Base-Backbone interact. energy: -1.445
local terms energy: -368.311751
where:
bonds (distance) C4'-P energy: -62.141
bonds (distance) P-C4' energy: -63.190
flat angles C4'-P-C4' energy: -79.160
flat angles P-C4'-P energy: -56.320
tors. eta vs tors. theta energy: -107.500
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: 3, replica: 4
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -1213.967566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.967566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.782893 (E_RNA)
where:
Base-Base interactions energy: -848.912
where: short stacking energy: -353.390
Base-Backbone interact. energy: -0.483
local terms energy: -365.387643
where:
bonds (distance) C4'-P energy: -54.438
bonds (distance) P-C4' energy: -71.407
flat angles C4'-P-C4' energy: -77.925
flat angles P-C4'-P energy: -55.415
tors. eta vs tors. theta energy: -106.203
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: 4, replica: 8
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -1136.813017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.813017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.719576 (E_RNA)
where:
Base-Base interactions energy: -808.954
where: short stacking energy: -313.796
Base-Backbone interact. energy: -0.844
local terms energy: -332.921682
where:
bonds (distance) C4'-P energy: -58.183
bonds (distance) P-C4' energy: -56.940
flat angles C4'-P-C4' energy: -65.345
flat angles P-C4'-P energy: -55.090
tors. eta vs tors. theta energy: -97.364
Dist. restrs. and SS energy: 5.907 (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: 3
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -1119.161007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.161007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.333643 (E_RNA)
where:
Base-Base interactions energy: -779.174
where: short stacking energy: -335.027
Base-Backbone interact. energy: 1.184
local terms energy: -342.344193
where:
bonds (distance) C4'-P energy: -56.601
bonds (distance) P-C4' energy: -58.419
flat angles C4'-P-C4' energy: -71.097
flat angles P-C4'-P energy: -50.864
tors. eta vs tors. theta energy: -105.362
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -1054.762888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.762888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.182613 (E_RNA)
where:
Base-Base interactions energy: -750.222
where: short stacking energy: -302.068
Base-Backbone interact. energy: -1.202
local terms energy: -303.759001
where:
bonds (distance) C4'-P energy: -53.757
bonds (distance) P-C4' energy: -50.391
flat angles C4'-P-C4' energy: -69.977
flat angles P-C4'-P energy: -49.359
tors. eta vs tors. theta energy: -80.276
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: 6
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -953.856749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.856749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.155800 (E_RNA)
where:
Base-Base interactions energy: -695.542
where: short stacking energy: -268.187
Base-Backbone interact. energy: 0.089
local terms energy: -260.702125
where:
bonds (distance) C4'-P energy: -42.303
bonds (distance) P-C4' energy: -59.563
flat angles C4'-P-C4' energy: -57.643
flat angles P-C4'-P energy: -31.292
tors. eta vs tors. theta energy: -69.902
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -858.959917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.959917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.043659 (E_RNA)
where:
Base-Base interactions energy: -610.930
where: short stacking energy: -247.853
Base-Backbone interact. energy: 2.246
local terms energy: -261.359257
where:
bonds (distance) C4'-P energy: -46.364
bonds (distance) P-C4' energy: -53.637
flat angles C4'-P-C4' energy: -66.255
flat angles P-C4'-P energy: -33.152
tors. eta vs tors. theta energy: -61.951
Dist. restrs. and SS energy: 11.084 (S_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: 361
Temperature: 0.900000
Total energy: -1283.084201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.084201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.722304 (E_RNA)
where:
Base-Base interactions energy: -910.419
where: short stacking energy: -364.852
Base-Backbone interact. energy: 1.414
local terms energy: -374.717277
where:
bonds (distance) C4'-P energy: -66.668
bonds (distance) P-C4' energy: -62.985
flat angles C4'-P-C4' energy: -76.153
flat angles P-C4'-P energy: -66.072
tors. eta vs tors. theta energy: -102.840
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: 2, replica: 1
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -1248.964141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.964141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.507360 (E_RNA)
where:
Base-Base interactions energy: -875.783
where: short stacking energy: -377.521
Base-Backbone interact. energy: -2.431
local terms energy: -371.293070
where:
bonds (distance) C4'-P energy: -67.794
bonds (distance) P-C4' energy: -64.074
flat angles C4'-P-C4' energy: -81.463
flat angles P-C4'-P energy: -49.900
tors. eta vs tors. theta energy: -108.063
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: 3, replica: 4
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -1187.149142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.149142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.163815 (E_RNA)
where:
Base-Base interactions energy: -840.159
where: short stacking energy: -360.188
Base-Backbone interact. energy: -0.593
local terms energy: -347.411406
where:
bonds (distance) C4'-P energy: -57.102
bonds (distance) P-C4' energy: -62.566
flat angles C4'-P-C4' energy: -69.353
flat angles P-C4'-P energy: -50.786
tors. eta vs tors. theta energy: -107.604
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -1156.230272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.230272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.651513 (E_RNA)
where:
Base-Base interactions energy: -842.102
where: short stacking energy: -332.936
Base-Backbone interact. energy: 2.811
local terms energy: -323.360190
where:
bonds (distance) C4'-P energy: -54.050
bonds (distance) P-C4' energy: -56.319
flat angles C4'-P-C4' energy: -66.205
flat angles P-C4'-P energy: -48.374
tors. eta vs tors. theta energy: -98.414
Dist. restrs. and SS energy: 6.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -1144.946178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.946178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.521439 (E_RNA)
where:
Base-Base interactions energy: -790.470
where: short stacking energy: -337.512
Base-Backbone interact. energy: -0.226
local terms energy: -354.825632
where:
bonds (distance) C4'-P energy: -56.234
bonds (distance) P-C4' energy: -66.005
flat angles C4'-P-C4' energy: -74.721
flat angles P-C4'-P energy: -52.191
tors. eta vs tors. theta energy: -105.674
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: 5
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -1020.742563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.742563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.780854 (E_RNA)
where:
Base-Base interactions energy: -724.372
where: short stacking energy: -304.877
Base-Backbone interact. energy: -0.363
local terms energy: -297.045472
where:
bonds (distance) C4'-P energy: -50.484
bonds (distance) P-C4' energy: -44.359
flat angles C4'-P-C4' energy: -57.491
flat angles P-C4'-P energy: -57.483
tors. eta vs tors. theta energy: -87.229
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -926.358131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.358131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.619730 (E_RNA)
where:
Base-Base interactions energy: -651.936
where: short stacking energy: -241.060
Base-Backbone interact. energy: -0.204
local terms energy: -279.479912
where:
bonds (distance) C4'-P energy: -57.225
bonds (distance) P-C4' energy: -50.317
flat angles C4'-P-C4' energy: -62.325
flat angles P-C4'-P energy: -44.181
tors. eta vs tors. theta energy: -65.432
Dist. restrs. and SS energy: 5.262 (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: 2
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -844.765386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.765386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.168580 (E_RNA)
where:
Base-Base interactions energy: -610.395
where: short stacking energy: -243.344
Base-Backbone interact. energy: -1.323
local terms energy: -244.450509
where:
bonds (distance) C4'-P energy: -49.834
bonds (distance) P-C4' energy: -46.616
flat angles C4'-P-C4' energy: -59.827
flat angles P-C4'-P energy: -20.014
tors. eta vs tors. theta energy: -68.158
Dist. restrs. and SS energy: 11.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1292.554278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.554278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.812114 (E_RNA)
where:
Base-Base interactions energy: -919.543
where: short stacking energy: -376.956
Base-Backbone interact. energy: -1.020
local terms energy: -372.249221
where:
bonds (distance) C4'-P energy: -69.741
bonds (distance) P-C4' energy: -65.470
flat angles C4'-P-C4' energy: -77.378
flat angles P-C4'-P energy: -55.633
tors. eta vs tors. theta energy: -104.027
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: 1
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -1256.728800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.728800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.037269 (E_RNA)
where:
Base-Base interactions energy: -879.179
where: short stacking energy: -370.247
Base-Backbone interact. energy: -1.152
local terms energy: -376.706751
where:
bonds (distance) C4'-P energy: -60.081
bonds (distance) P-C4' energy: -68.860
flat angles C4'-P-C4' energy: -82.403
flat angles P-C4'-P energy: -60.117
tors. eta vs tors. theta energy: -105.245
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: 8
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -1187.891136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.891136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.664373 (E_RNA)
where:
Base-Base interactions energy: -855.502
where: short stacking energy: -335.255
Base-Backbone interact. energy: -0.990
local terms energy: -337.172011
where:
bonds (distance) C4'-P energy: -53.662
bonds (distance) P-C4' energy: -71.610
flat angles C4'-P-C4' energy: -68.591
flat angles P-C4'-P energy: -40.514
tors. eta vs tors. theta energy: -102.795
Dist. restrs. and SS energy: 5.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -1190.936197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.936197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.571846 (E_RNA)
where:
Base-Base interactions energy: -827.897
where: short stacking energy: -342.714
Base-Backbone interact. energy: 0.411
local terms energy: -364.086249
where:
bonds (distance) C4'-P energy: -63.797
bonds (distance) P-C4' energy: -69.211
flat angles C4'-P-C4' energy: -71.027
flat angles P-C4'-P energy: -53.323
tors. eta vs tors. theta energy: -106.729
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: 5, replica: 3
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -1116.555656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.555656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.288181 (E_RNA)
where:
Base-Base interactions energy: -800.012
where: short stacking energy: -325.142
Base-Backbone interact. energy: -0.194
local terms energy: -317.082723
where:
bonds (distance) C4'-P energy: -60.175
bonds (distance) P-C4' energy: -52.318
flat angles C4'-P-C4' energy: -64.912
flat angles P-C4'-P energy: -44.759
tors. eta vs tors. theta energy: -94.918
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: 6, replica: 5
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -1044.346879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.346879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.270211 (E_RNA)
where:
Base-Base interactions energy: -744.346
where: short stacking energy: -279.611
Base-Backbone interact. energy: -1.407
local terms energy: -299.517692
where:
bonds (distance) C4'-P energy: -54.147
bonds (distance) P-C4' energy: -57.143
flat angles C4'-P-C4' energy: -65.818
flat angles P-C4'-P energy: -44.078
tors. eta vs tors. theta energy: -78.332
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: 7, replica: 6
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -971.769057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.769057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.548374 (E_RNA)
where:
Base-Base interactions energy: -694.568
where: short stacking energy: -272.130
Base-Backbone interact. energy: 1.218
local terms energy: -282.198027
where:
bonds (distance) C4'-P energy: -51.602
bonds (distance) P-C4' energy: -51.389
flat angles C4'-P-C4' energy: -63.059
flat angles P-C4'-P energy: -44.059
tors. eta vs tors. theta energy: -72.090
Dist. restrs. and SS energy: 3.779 (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: 2
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -835.137048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.137048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.332895 (E_RNA)
where:
Base-Base interactions energy: -599.310
where: short stacking energy: -244.369
Base-Backbone interact. energy: 0.670
local terms energy: -245.692847
where:
bonds (distance) C4'-P energy: -56.988
bonds (distance) P-C4' energy: -48.630
flat angles C4'-P-C4' energy: -40.768
flat angles P-C4'-P energy: -37.672
tors. eta vs tors. theta energy: -61.635
Dist. restrs. and SS energy: 9.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1297.384792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.384792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.909806 (E_RNA)
where:
Base-Base interactions energy: -928.373
where: short stacking energy: -379.231
Base-Backbone interact. energy: -1.106
local terms energy: -368.430084
where:
bonds (distance) C4'-P energy: -68.591
bonds (distance) P-C4' energy: -63.051
flat angles C4'-P-C4' energy: -78.330
flat angles P-C4'-P energy: -50.548
tors. eta vs tors. theta energy: -107.910
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: 2, replica: 1
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -1238.554401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.554401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.085690 (E_RNA)
where:
Base-Base interactions energy: -865.508
where: short stacking energy: -359.356
Base-Backbone interact. energy: -1.586
local terms energy: -371.991438
where:
bonds (distance) C4'-P energy: -68.305
bonds (distance) P-C4' energy: -58.207
flat angles C4'-P-C4' energy: -81.151
flat angles P-C4'-P energy: -59.143
tors. eta vs tors. theta energy: -105.186
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: 8
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -1202.496785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.496785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.602808 (E_RNA)
where:
Base-Base interactions energy: -872.642
where: short stacking energy: -345.409
Base-Backbone interact. energy: 0.888
local terms energy: -335.848885
where:
bonds (distance) C4'-P energy: -56.183
bonds (distance) P-C4' energy: -64.674
flat angles C4'-P-C4' energy: -65.048
flat angles P-C4'-P energy: -40.969
tors. eta vs tors. theta energy: -108.974
Dist. restrs. and SS energy: 5.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -1117.284836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.284836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.812966 (E_RNA)
where:
Base-Base interactions energy: -779.954
where: short stacking energy: -319.290
Base-Backbone interact. energy: -0.303
local terms energy: -338.555883
where:
bonds (distance) C4'-P energy: -55.268
bonds (distance) P-C4' energy: -64.543
flat angles C4'-P-C4' energy: -71.951
flat angles P-C4'-P energy: -49.297
tors. eta vs tors. theta energy: -97.497
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -1121.943005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.943005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.916850 (E_RNA)
where:
Base-Base interactions energy: -779.457
where: short stacking energy: -329.312
Base-Backbone interact. energy: -1.576
local terms energy: -341.883763
where:
bonds (distance) C4'-P energy: -58.839
bonds (distance) P-C4' energy: -65.841
flat angles C4'-P-C4' energy: -66.711
flat angles P-C4'-P energy: -51.447
tors. eta vs tors. theta energy: -99.045
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: 6, replica: 5
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -1042.618872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.618872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.228757 (E_RNA)
where:
Base-Base interactions energy: -756.712
where: short stacking energy: -296.742
Base-Backbone interact. energy: -0.244
local terms energy: -287.272786
where:
bonds (distance) C4'-P energy: -48.421
bonds (distance) P-C4' energy: -51.126
flat angles C4'-P-C4' energy: -64.951
flat angles P-C4'-P energy: -44.153
tors. eta vs tors. theta energy: -78.621
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -951.222452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.222452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.870933 (E_RNA)
where:
Base-Base interactions energy: -692.072
where: short stacking energy: -270.578
Base-Backbone interact. energy: 1.913
local terms energy: -263.712795
where:
bonds (distance) C4'-P energy: -61.601
bonds (distance) P-C4' energy: -51.934
flat angles C4'-P-C4' energy: -56.407
flat angles P-C4'-P energy: -24.877
tors. eta vs tors. theta energy: -68.894
Dist. restrs. and SS energy: 2.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -852.263855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.263855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.638642 (E_RNA)
where:
Base-Base interactions energy: -620.293
where: short stacking energy: -251.367
Base-Backbone interact. energy: 1.145
local terms energy: -244.490995
where:
bonds (distance) C4'-P energy: -37.606
bonds (distance) P-C4' energy: -63.896
flat angles C4'-P-C4' energy: -53.768
flat angles P-C4'-P energy: -28.111
tors. eta vs tors. theta energy: -61.109
Dist. restrs. and SS energy: 11.375 (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: 7
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1291.755059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.755059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.139292 (E_RNA)
where:
Base-Base interactions energy: -907.170
where: short stacking energy: -361.652
Base-Backbone interact. energy: -0.767
local terms energy: -384.201893
where:
bonds (distance) C4'-P energy: -68.313
bonds (distance) P-C4' energy: -73.210
flat angles C4'-P-C4' energy: -82.703
flat angles P-C4'-P energy: -53.475
tors. eta vs tors. theta energy: -106.501
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: 2, replica: 1
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -1233.823525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.823525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.450293 (E_RNA)
where:
Base-Base interactions energy: -861.527
where: short stacking energy: -354.475
Base-Backbone interact. energy: 1.681
local terms energy: -374.604260
where:
bonds (distance) C4'-P energy: -63.089
bonds (distance) P-C4' energy: -69.039
flat angles C4'-P-C4' energy: -82.180
flat angles P-C4'-P energy: -55.890
tors. eta vs tors. theta energy: -104.406
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: 3, replica: 8
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -1207.430645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.430645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.799675 (E_RNA)
where:
Base-Base interactions energy: -858.435
where: short stacking energy: -360.851
Base-Backbone interact. energy: -1.082
local terms energy: -354.282789
where:
bonds (distance) C4'-P energy: -66.310
bonds (distance) P-C4' energy: -66.850
flat angles C4'-P-C4' energy: -76.209
flat angles P-C4'-P energy: -35.395
tors. eta vs tors. theta energy: -109.519
Dist. restrs. and SS energy: 6.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -1096.060213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.060213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.958005 (E_RNA)
where:
Base-Base interactions energy: -751.680
where: short stacking energy: -310.827
Base-Backbone interact. energy: -0.620
local terms energy: -345.048892
where:
bonds (distance) C4'-P energy: -68.994
bonds (distance) P-C4' energy: -67.052
flat angles C4'-P-C4' energy: -72.133
flat angles P-C4'-P energy: -45.991
tors. eta vs tors. theta energy: -90.879
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -1137.048378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.048378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.803299 (E_RNA)
where:
Base-Base interactions energy: -828.454
where: short stacking energy: -342.788
Base-Backbone interact. energy: 0.313
local terms energy: -309.661930
where:
bonds (distance) C4'-P energy: -56.254
bonds (distance) P-C4' energy: -39.003
flat angles C4'-P-C4' energy: -68.160
flat angles P-C4'-P energy: -46.273
tors. eta vs tors. theta energy: -99.972
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: 5
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -1066.550908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.550908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.392028 (E_RNA)
where:
Base-Base interactions energy: -758.316
where: short stacking energy: -314.211
Base-Backbone interact. energy: 3.642
local terms energy: -313.717894
where:
bonds (distance) C4'-P energy: -58.305
bonds (distance) P-C4' energy: -52.783
flat angles C4'-P-C4' energy: -62.408
flat angles P-C4'-P energy: -38.054
tors. eta vs tors. theta energy: -102.167
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -940.010332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.010332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.218151 (E_RNA)
where:
Base-Base interactions energy: -671.741
where: short stacking energy: -249.303
Base-Backbone interact. energy: -1.396
local terms energy: -269.081317
where:
bonds (distance) C4'-P energy: -43.296
bonds (distance) P-C4' energy: -66.471
flat angles C4'-P-C4' energy: -59.830
flat angles P-C4'-P energy: -40.611
tors. eta vs tors. theta energy: -58.875
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -782.779467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.779467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.756478 (E_RNA)
where:
Base-Base interactions energy: -585.691
where: short stacking energy: -230.214
Base-Backbone interact. energy: -0.461
local terms energy: -210.604075
where:
bonds (distance) C4'-P energy: -44.533
bonds (distance) P-C4' energy: -42.522
flat angles C4'-P-C4' energy: -50.543
flat angles P-C4'-P energy: -27.843
tors. eta vs tors. theta energy: -45.164
Dist. restrs. and SS energy: 13.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1276.503017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.503017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.142223 (E_RNA)
where:
Base-Base interactions energy: -898.533
where: short stacking energy: -360.128
Base-Backbone interact. energy: -1.398
local terms energy: -377.211213
where:
bonds (distance) C4'-P energy: -65.674
bonds (distance) P-C4' energy: -75.793
flat angles C4'-P-C4' energy: -74.445
flat angles P-C4'-P energy: -52.402
tors. eta vs tors. theta energy: -108.897
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: 2, replica: 8
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -1205.016872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.016872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.026385 (E_RNA)
where:
Base-Base interactions energy: -849.193
where: short stacking energy: -355.317
Base-Backbone interact. energy: -1.737
local terms energy: -360.096916
where:
bonds (distance) C4'-P energy: -59.052
bonds (distance) P-C4' energy: -63.139
flat angles C4'-P-C4' energy: -73.534
flat angles P-C4'-P energy: -58.998
tors. eta vs tors. theta energy: -105.374
Dist. restrs. and SS energy: 6.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -1193.510007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.510007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.311828 (E_RNA)
where:
Base-Base interactions energy: -850.766
where: short stacking energy: -337.579
Base-Backbone interact. energy: 1.134
local terms energy: -344.679337
where:
bonds (distance) C4'-P energy: -58.651
bonds (distance) P-C4' energy: -70.723
flat angles C4'-P-C4' energy: -73.645
flat angles P-C4'-P energy: -38.976
tors. eta vs tors. theta energy: -102.684
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: 4, replica: 4
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -1190.273907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.273907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.229215 (E_RNA)
where:
Base-Base interactions energy: -842.278
where: short stacking energy: -349.170
Base-Backbone interact. energy: -0.202
local terms energy: -348.748729
where:
bonds (distance) C4'-P energy: -60.976
bonds (distance) P-C4' energy: -59.621
flat angles C4'-P-C4' energy: -75.638
flat angles P-C4'-P energy: -52.621
tors. eta vs tors. theta energy: -99.893
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -1058.365977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.365977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.917015 (E_RNA)
where:
Base-Base interactions energy: -735.999
where: short stacking energy: -299.002
Base-Backbone interact. energy: -0.548
local terms energy: -322.370690
where:
bonds (distance) C4'-P energy: -54.728
bonds (distance) P-C4' energy: -62.230
flat angles C4'-P-C4' energy: -72.140
flat angles P-C4'-P energy: -46.157
tors. eta vs tors. theta energy: -87.116
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: 5
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -1039.767875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.767875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.777539 (E_RNA)
where:
Base-Base interactions energy: -733.233
where: short stacking energy: -290.688
Base-Backbone interact. energy: -0.864
local terms energy: -306.680381
where:
bonds (distance) C4'-P energy: -55.094
bonds (distance) P-C4' energy: -54.402
flat angles C4'-P-C4' energy: -70.906
flat angles P-C4'-P energy: -36.414
tors. eta vs tors. theta energy: -89.865
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: 7, replica: 6
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -936.704569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.704569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.363120 (E_RNA)
where:
Base-Base interactions energy: -666.778
where: short stacking energy: -269.243
Base-Backbone interact. energy: 2.036
local terms energy: -276.620819
where:
bonds (distance) C4'-P energy: -42.550
bonds (distance) P-C4' energy: -57.394
flat angles C4'-P-C4' energy: -70.099
flat angles P-C4'-P energy: -28.630
tors. eta vs tors. theta energy: -77.948
Dist. restrs. and SS energy: 4.659 (S_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: 365
Temperature: 1.350000
Total energy: -833.492695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.492695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.362374 (E_RNA)
where:
Base-Base interactions energy: -581.952
where: short stacking energy: -239.648
Base-Backbone interact. energy: 0.482
local terms energy: -263.891558
where:
bonds (distance) C4'-P energy: -64.731
bonds (distance) P-C4' energy: -49.637
flat angles C4'-P-C4' energy: -45.921
flat angles P-C4'-P energy: -43.784
tors. eta vs tors. theta energy: -59.818
Dist. restrs. and SS energy: 11.870 (S_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: 366
Temperature: 0.900000
Total energy: -1283.490296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.490296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.709423 (E_RNA)
where:
Base-Base interactions energy: -914.089
where: short stacking energy: -364.711
Base-Backbone interact. energy: -1.039
local terms energy: -369.581561
where:
bonds (distance) C4'-P energy: -74.724
bonds (distance) P-C4' energy: -62.124
flat angles C4'-P-C4' energy: -77.992
flat angles P-C4'-P energy: -51.107
tors. eta vs tors. theta energy: -103.634
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -1194.570892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.570892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.637893 (E_RNA)
where:
Base-Base interactions energy: -847.963
where: short stacking energy: -341.059
Base-Backbone interact. energy: -1.781
local terms energy: -349.893806
where:
bonds (distance) C4'-P energy: -64.039
bonds (distance) P-C4' energy: -68.196
flat angles C4'-P-C4' energy: -70.381
flat angles P-C4'-P energy: -46.935
tors. eta vs tors. theta energy: -100.342
Dist. restrs. and SS energy: 5.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -1198.000515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.000515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.214319 (E_RNA)
where:
Base-Base interactions energy: -867.887
where: short stacking energy: -352.881
Base-Backbone interact. energy: -0.872
local terms energy: -330.454946
where:
bonds (distance) C4'-P energy: -52.070
bonds (distance) P-C4' energy: -66.093
flat angles C4'-P-C4' energy: -70.434
flat angles P-C4'-P energy: -46.132
tors. eta vs tors. theta energy: -95.726
Dist. restrs. and SS energy: 1.214 (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: 4
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -1195.561346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.561346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.386670 (E_RNA)
where:
Base-Base interactions energy: -836.045
where: short stacking energy: -359.559
Base-Backbone interact. energy: -0.365
local terms energy: -359.976557
where:
bonds (distance) C4'-P energy: -65.339
bonds (distance) P-C4' energy: -55.904
flat angles C4'-P-C4' energy: -80.003
flat angles P-C4'-P energy: -51.882
tors. eta vs tors. theta energy: -106.848
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: 5, replica: 5
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -1094.857771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.857771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.917156 (E_RNA)
where:
Base-Base interactions energy: -748.139
where: short stacking energy: -319.456
Base-Backbone interact. energy: 0.176
local terms energy: -348.954229
where:
bonds (distance) C4'-P energy: -63.894
bonds (distance) P-C4' energy: -57.438
flat angles C4'-P-C4' energy: -74.974
flat angles P-C4'-P energy: -56.654
tors. eta vs tors. theta energy: -95.994
Dist. restrs. and SS energy: 2.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -1044.446009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.446009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.367888 (E_RNA)
where:
Base-Base interactions energy: -743.700
where: short stacking energy: -299.026
Base-Backbone interact. energy: -1.688
local terms energy: -300.122148
where:
bonds (distance) C4'-P energy: -55.232
bonds (distance) P-C4' energy: -64.662
flat angles C4'-P-C4' energy: -60.025
flat angles P-C4'-P energy: -40.537
tors. eta vs tors. theta energy: -79.666
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -958.306790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.306790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.736841 (E_RNA)
where:
Base-Base interactions energy: -687.165
where: short stacking energy: -262.446
Base-Backbone interact. energy: -1.160
local terms energy: -275.410988
where:
bonds (distance) C4'-P energy: -56.316
bonds (distance) P-C4' energy: -49.467
flat angles C4'-P-C4' energy: -67.854
flat angles P-C4'-P energy: -35.370
tors. eta vs tors. theta energy: -66.404
Dist. restrs. and SS energy: 5.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -830.303531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.303531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.588560 (E_RNA)
where:
Base-Base interactions energy: -566.322
where: short stacking energy: -220.252
Base-Backbone interact. energy: -0.942
local terms energy: -273.324041
where:
bonds (distance) C4'-P energy: -57.500
bonds (distance) P-C4' energy: -44.480
flat angles C4'-P-C4' energy: -66.134
flat angles P-C4'-P energy: -39.674
tors. eta vs tors. theta energy: -65.537
Dist. restrs. and SS energy: 10.285 (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: 7
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1296.578381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.578381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.811493 (E_RNA)
where:
Base-Base interactions energy: -923.302
where: short stacking energy: -367.634
Base-Backbone interact. energy: -1.222
local terms energy: -372.288205
where:
bonds (distance) C4'-P energy: -68.265
bonds (distance) P-C4' energy: -63.711
flat angles C4'-P-C4' energy: -77.402
flat angles P-C4'-P energy: -58.848
tors. eta vs tors. theta energy: -104.061
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: 2, replica: 8
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -1204.017858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.017858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.855385 (E_RNA)
where:
Base-Base interactions energy: -848.688
where: short stacking energy: -337.505
Base-Backbone interact. energy: -1.523
local terms energy: -358.644227
where:
bonds (distance) C4'-P energy: -58.531
bonds (distance) P-C4' energy: -70.182
flat angles C4'-P-C4' energy: -79.254
flat angles P-C4'-P energy: -48.942
tors. eta vs tors. theta energy: -101.734
Dist. restrs. and SS energy: 4.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -1205.035432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.035432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.895489 (E_RNA)
where:
Base-Base interactions energy: -850.422
where: short stacking energy: -335.815
Base-Backbone interact. energy: 0.156
local terms energy: -355.629910
where:
bonds (distance) C4'-P energy: -67.971
bonds (distance) P-C4' energy: -68.106
flat angles C4'-P-C4' energy: -67.457
flat angles P-C4'-P energy: -55.721
tors. eta vs tors. theta energy: -96.376
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: 4, replica: 4
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -1193.777160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.777160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.285326 (E_RNA)
where:
Base-Base interactions energy: -854.465
where: short stacking energy: -365.373
Base-Backbone interact. energy: 1.742
local terms energy: -342.561484
where:
bonds (distance) C4'-P energy: -61.455
bonds (distance) P-C4' energy: -59.615
flat angles C4'-P-C4' energy: -67.677
flat angles P-C4'-P energy: -50.874
tors. eta vs tors. theta energy: -102.940
Dist. restrs. and SS energy: 1.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -1090.707548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.707548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.376366 (E_RNA)
where:
Base-Base interactions energy: -774.475
where: short stacking energy: -316.960
Base-Backbone interact. energy: -1.289
local terms energy: -315.611659
where:
bonds (distance) C4'-P energy: -47.003
bonds (distance) P-C4' energy: -60.160
flat angles C4'-P-C4' energy: -69.118
flat angles P-C4'-P energy: -44.984
tors. eta vs tors. theta energy: -94.346
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: 6, replica: 3
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -1035.562508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.562508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.495477 (E_RNA)
where:
Base-Base interactions energy: -751.472
where: short stacking energy: -301.835
Base-Backbone interact. energy: -1.836
local terms energy: -283.477082
where:
bonds (distance) C4'-P energy: -46.987
bonds (distance) P-C4' energy: -52.650
flat angles C4'-P-C4' energy: -57.897
flat angles P-C4'-P energy: -42.439
tors. eta vs tors. theta energy: -83.504
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -967.656590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.656590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.434251 (E_RNA)
where:
Base-Base interactions energy: -696.103
where: short stacking energy: -287.907
Base-Backbone interact. energy: -1.283
local terms energy: -274.048302
where:
bonds (distance) C4'-P energy: -48.058
bonds (distance) P-C4' energy: -52.100
flat angles C4'-P-C4' energy: -61.266
flat angles P-C4'-P energy: -45.029
tors. eta vs tors. theta energy: -67.595
Dist. restrs. and SS energy: 3.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -812.946112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.946112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.449053 (E_RNA)
where:
Base-Base interactions energy: -575.475
where: short stacking energy: -242.327
Base-Backbone interact. energy: -0.685
local terms energy: -265.289205
where:
bonds (distance) C4'-P energy: -53.474
bonds (distance) P-C4' energy: -50.810
flat angles C4'-P-C4' energy: -60.828
flat angles P-C4'-P energy: -44.330
tors. eta vs tors. theta energy: -55.847
Dist. restrs. and SS energy: 28.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1307.630606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.630606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.459707 (E_RNA)
where:
Base-Base interactions energy: -918.654
where: short stacking energy: -370.480
Base-Backbone interact. energy: -0.955
local terms energy: -388.850791
where:
bonds (distance) C4'-P energy: -66.851
bonds (distance) P-C4' energy: -70.266
flat angles C4'-P-C4' energy: -85.086
flat angles P-C4'-P energy: -55.438
tors. eta vs tors. theta energy: -111.210
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -1214.954306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.954306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.373627 (E_RNA)
where:
Base-Base interactions energy: -876.582
where: short stacking energy: -348.823
Base-Backbone interact. energy: -2.040
local terms energy: -341.751531
where:
bonds (distance) C4'-P energy: -64.862
bonds (distance) P-C4' energy: -59.320
flat angles C4'-P-C4' energy: -62.846
flat angles P-C4'-P energy: -54.006
tors. eta vs tors. theta energy: -100.717
Dist. restrs. and SS energy: 5.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -1212.033829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.033829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.253043 (E_RNA)
where:
Base-Base interactions energy: -862.410
where: short stacking energy: -354.359
Base-Backbone interact. energy: -0.774
local terms energy: -350.069211
where:
bonds (distance) C4'-P energy: -65.043
bonds (distance) P-C4' energy: -58.006
flat angles C4'-P-C4' energy: -74.409
flat angles P-C4'-P energy: -53.937
tors. eta vs tors. theta energy: -98.674
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: 4, replica: 4
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -1151.161594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.161594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.821701 (E_RNA)
where:
Base-Base interactions energy: -820.105
where: short stacking energy: -327.131
Base-Backbone interact. energy: -0.413
local terms energy: -331.303476
where:
bonds (distance) C4'-P energy: -57.747
bonds (distance) P-C4' energy: -69.049
flat angles C4'-P-C4' energy: -66.414
flat angles P-C4'-P energy: -43.426
tors. eta vs tors. theta energy: -94.667
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: 5, replica: 5
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -1101.454667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.454667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.816366 (E_RNA)
where:
Base-Base interactions energy: -776.000
where: short stacking energy: -334.165
Base-Backbone interact. energy: 1.920
local terms energy: -327.736957
where:
bonds (distance) C4'-P energy: -57.668
bonds (distance) P-C4' energy: -64.663
flat angles C4'-P-C4' energy: -66.392
flat angles P-C4'-P energy: -47.082
tors. eta vs tors. theta energy: -91.932
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: 6, replica: 3
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -1049.464857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.464857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.549141 (E_RNA)
where:
Base-Base interactions energy: -752.763
where: short stacking energy: -306.351
Base-Backbone interact. energy: 0.563
local terms energy: -299.349447
where:
bonds (distance) C4'-P energy: -54.883
bonds (distance) P-C4' energy: -54.690
flat angles C4'-P-C4' energy: -56.740
flat angles P-C4'-P energy: -48.451
tors. eta vs tors. theta energy: -84.585
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -816.761768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.761768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.886138 (E_RNA)
where:
Base-Base interactions energy: -567.464
where: short stacking energy: -237.650
Base-Backbone interact. energy: 1.105
local terms energy: -266.527076
where:
bonds (distance) C4'-P energy: -57.116
bonds (distance) P-C4' energy: -57.862
flat angles C4'-P-C4' energy: -54.613
flat angles P-C4'-P energy: -38.835
tors. eta vs tors. theta energy: -58.101
Dist. restrs. and SS energy: 16.124 (S_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: 1.350000
Total energy: -902.579566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.579566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.509481 (E_RNA)
where:
Base-Base interactions energy: -651.676
where: short stacking energy: -254.966
Base-Backbone interact. energy: 1.159
local terms energy: -257.991900
where:
bonds (distance) C4'-P energy: -39.981
bonds (distance) P-C4' energy: -53.244
flat angles C4'-P-C4' energy: -63.421
flat angles P-C4'-P energy: -36.211
tors. eta vs tors. theta energy: -65.135
Dist. restrs. and SS energy: 5.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1295.290161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.290161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.709893 (E_RNA)
where:
Base-Base interactions energy: -920.903
where: short stacking energy: -374.405
Base-Backbone interact. energy: -0.599
local terms energy: -374.207433
where:
bonds (distance) C4'-P energy: -61.477
bonds (distance) P-C4' energy: -63.404
flat angles C4'-P-C4' energy: -78.216
flat angles P-C4'-P energy: -58.836
tors. eta vs tors. theta energy: -112.274
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: 2, replica: 1
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -1246.120603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.120603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.676606 (E_RNA)
where:
Base-Base interactions energy: -868.424
where: short stacking energy: -367.349
Base-Backbone interact. energy: -0.835
local terms energy: -377.417869
where:
bonds (distance) C4'-P energy: -68.413
bonds (distance) P-C4' energy: -65.798
flat angles C4'-P-C4' energy: -83.986
flat angles P-C4'-P energy: -54.896
tors. eta vs tors. theta energy: -104.325
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: 3, replica: 8
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -1199.672926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.672926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.587041 (E_RNA)
where:
Base-Base interactions energy: -861.081
where: short stacking energy: -334.999
Base-Backbone interact. energy: -0.530
local terms energy: -343.976366
where:
bonds (distance) C4'-P energy: -57.423
bonds (distance) P-C4' energy: -71.206
flat angles C4'-P-C4' energy: -64.392
flat angles P-C4'-P energy: -47.541
tors. eta vs tors. theta energy: -103.414
Dist. restrs. and SS energy: 5.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -1106.883594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.883594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.643902 (E_RNA)
where:
Base-Base interactions energy: -769.385
where: short stacking energy: -321.852
Base-Backbone interact. energy: -0.975
local terms energy: -337.283619
where:
bonds (distance) C4'-P energy: -63.107
bonds (distance) P-C4' energy: -63.892
flat angles C4'-P-C4' energy: -67.087
flat angles P-C4'-P energy: -49.625
tors. eta vs tors. theta energy: -93.573
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: 5, replica: 4
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -1134.235243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.235243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.583395 (E_RNA)
where:
Base-Base interactions energy: -807.012
where: short stacking energy: -328.270
Base-Backbone interact. energy: -0.718
local terms energy: -327.853481
where:
bonds (distance) C4'-P energy: -61.408
bonds (distance) P-C4' energy: -58.421
flat angles C4'-P-C4' energy: -70.935
flat angles P-C4'-P energy: -39.617
tors. eta vs tors. theta energy: -97.474
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -1030.552720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.552720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.301615 (E_RNA)
where:
Base-Base interactions energy: -734.936
where: short stacking energy: -305.648
Base-Backbone interact. energy: -0.284
local terms energy: -296.171302
where:
bonds (distance) C4'-P energy: -46.342
bonds (distance) P-C4' energy: -57.475
flat angles C4'-P-C4' energy: -66.277
flat angles P-C4'-P energy: -44.976
tors. eta vs tors. theta energy: -81.101
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -834.594398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.594398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.984695 (E_RNA)
where:
Base-Base interactions energy: -579.360
where: short stacking energy: -241.140
Base-Backbone interact. energy: -2.711
local terms energy: -263.913630
where:
bonds (distance) C4'-P energy: -60.221
bonds (distance) P-C4' energy: -56.935
flat angles C4'-P-C4' energy: -60.914
flat angles P-C4'-P energy: -35.197
tors. eta vs tors. theta energy: -50.647
Dist. restrs. and SS energy: 11.390 (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: 6
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -935.735433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.735433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.135546 (E_RNA)
where:
Base-Base interactions energy: -678.582
where: short stacking energy: -279.187
Base-Backbone interact. energy: -0.359
local terms energy: -262.194292
where:
bonds (distance) C4'-P energy: -56.031
bonds (distance) P-C4' energy: -49.936
flat angles C4'-P-C4' energy: -52.159
flat angles P-C4'-P energy: -35.556
tors. eta vs tors. theta energy: -68.512
Dist. restrs. and SS energy: 5.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1264.970477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.970477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.737415 (E_RNA)
where:
Base-Base interactions energy: -889.534
where: short stacking energy: -364.421
Base-Backbone interact. energy: -0.526
local terms energy: -375.677105
where:
bonds (distance) C4'-P energy: -65.918
bonds (distance) P-C4' energy: -66.771
flat angles C4'-P-C4' energy: -78.131
flat angles P-C4'-P energy: -56.249
tors. eta vs tors. theta energy: -108.608
Dist. restrs. and SS energy: 0.767 (S_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: 370
Temperature: 0.964286
Total energy: -1278.115431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.115431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.634098 (E_RNA)
where:
Base-Base interactions energy: -915.455
where: short stacking energy: -367.011
Base-Backbone interact. energy: -0.636
local terms energy: -362.543154
where:
bonds (distance) C4'-P energy: -60.406
bonds (distance) P-C4' energy: -65.395
flat angles C4'-P-C4' energy: -76.669
flat angles P-C4'-P energy: -51.039
tors. eta vs tors. theta energy: -109.035
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: 3, replica: 8
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -1178.521425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.521425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.618774 (E_RNA)
where:
Base-Base interactions energy: -857.634
where: short stacking energy: -339.830
Base-Backbone interact. energy: -0.575
local terms energy: -326.410343
where:
bonds (distance) C4'-P energy: -63.158
bonds (distance) P-C4' energy: -50.386
flat angles C4'-P-C4' energy: -71.528
flat angles P-C4'-P energy: -38.921
tors. eta vs tors. theta energy: -102.417
Dist. restrs. and SS energy: 6.097 (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: 5
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -1122.557336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.557336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.003384 (E_RNA)
where:
Base-Base interactions energy: -785.122
where: short stacking energy: -318.562
Base-Backbone interact. energy: -0.073
local terms energy: -337.809043
where:
bonds (distance) C4'-P energy: -66.818
bonds (distance) P-C4' energy: -67.725
flat angles C4'-P-C4' energy: -69.340
flat angles P-C4'-P energy: -47.392
tors. eta vs tors. theta energy: -86.534
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: 4
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -1147.362826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.362826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.833443 (E_RNA)
where:
Base-Base interactions energy: -821.775
where: short stacking energy: -331.992
Base-Backbone interact. energy: -0.538
local terms energy: -326.520570
where:
bonds (distance) C4'-P energy: -54.953
bonds (distance) P-C4' energy: -59.812
flat angles C4'-P-C4' energy: -70.575
flat angles P-C4'-P energy: -43.206
tors. eta vs tors. theta energy: -97.975
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -1036.452936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.452936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.387780 (E_RNA)
where:
Base-Base interactions energy: -719.600
where: short stacking energy: -283.652
Base-Backbone interact. energy: -0.887
local terms energy: -317.901390
where:
bonds (distance) C4'-P energy: -57.431
bonds (distance) P-C4' energy: -57.123
flat angles C4'-P-C4' energy: -70.079
flat angles P-C4'-P energy: -46.421
tors. eta vs tors. theta energy: -86.848
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -929.354949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.354949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.149017 (E_RNA)
where:
Base-Base interactions energy: -682.172
where: short stacking energy: -273.438
Base-Backbone interact. energy: 0.257
local terms energy: -253.233891
where:
bonds (distance) C4'-P energy: -50.926
bonds (distance) P-C4' energy: -29.419
flat angles C4'-P-C4' energy: -60.800
flat angles P-C4'-P energy: -45.106
tors. eta vs tors. theta energy: -66.983
Dist. restrs. and SS energy: 5.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -816.706743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.706743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.178064 (E_RNA)
where:
Base-Base interactions energy: -584.548
where: short stacking energy: -231.234
Base-Backbone interact. energy: 2.804
local terms energy: -253.434534
where:
bonds (distance) C4'-P energy: -49.499
bonds (distance) P-C4' energy: -57.822
flat angles C4'-P-C4' energy: -58.816
flat angles P-C4'-P energy: -40.420
tors. eta vs tors. theta energy: -46.876
Dist. restrs. and SS energy: 18.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1260.431458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.431458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.486625 (E_RNA)
where:
Base-Base interactions energy: -894.079
where: short stacking energy: -373.880
Base-Backbone interact. energy: 0.059
local terms energy: -367.466342
where:
bonds (distance) C4'-P energy: -67.651
bonds (distance) P-C4' energy: -65.512
flat angles C4'-P-C4' energy: -74.156
flat angles P-C4'-P energy: -52.125
tors. eta vs tors. theta energy: -108.021
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -1283.327221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.327221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.124377 (E_RNA)
where:
Base-Base interactions energy: -922.747
where: short stacking energy: -375.756
Base-Backbone interact. energy: -0.621
local terms energy: -360.757287
where:
bonds (distance) C4'-P energy: -60.761
bonds (distance) P-C4' energy: -60.253
flat angles C4'-P-C4' energy: -74.689
flat angles P-C4'-P energy: -57.069
tors. eta vs tors. theta energy: -107.985
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -1169.088604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.088604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.388409 (E_RNA)
where:
Base-Base interactions energy: -840.756
where: short stacking energy: -329.646
Base-Backbone interact. energy: -0.749
local terms energy: -331.883888
where:
bonds (distance) C4'-P energy: -51.269
bonds (distance) P-C4' energy: -62.540
flat angles C4'-P-C4' energy: -70.919
flat angles P-C4'-P energy: -47.782
tors. eta vs tors. theta energy: -99.375
Dist. restrs. and SS energy: 4.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -1148.719705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.719705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.130896 (E_RNA)
where:
Base-Base interactions energy: -823.891
where: short stacking energy: -343.109
Base-Backbone interact. energy: 0.991
local terms energy: -326.231002
where:
bonds (distance) C4'-P energy: -49.274
bonds (distance) P-C4' energy: -55.307
flat angles C4'-P-C4' energy: -69.260
flat angles P-C4'-P energy: -50.511
tors. eta vs tors. theta energy: -101.879
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: 371
Temperature: 1.157143
Total energy: -1101.851616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.851616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.078912 (E_RNA)
where:
Base-Base interactions energy: -788.801
where: short stacking energy: -317.291
Base-Backbone interact. energy: 1.305
local terms energy: -314.582794
where:
bonds (distance) C4'-P energy: -56.694
bonds (distance) P-C4' energy: -47.931
flat angles C4'-P-C4' energy: -67.476
flat angles P-C4'-P energy: -51.528
tors. eta vs tors. theta energy: -90.955
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: 3
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -994.627475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.627475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.296159 (E_RNA)
where:
Base-Base interactions energy: -716.603
where: short stacking energy: -272.213
Base-Backbone interact. energy: -1.348
local terms energy: -278.466324
where:
bonds (distance) C4'-P energy: -53.768
bonds (distance) P-C4' energy: -49.897
flat angles C4'-P-C4' energy: -53.712
flat angles P-C4'-P energy: -47.121
tors. eta vs tors. theta energy: -73.967
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -944.739696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.739696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.240209 (E_RNA)
where:
Base-Base interactions energy: -696.887
where: short stacking energy: -278.503
Base-Backbone interact. energy: 1.016
local terms energy: -254.369415
where:
bonds (distance) C4'-P energy: -41.633
bonds (distance) P-C4' energy: -54.698
flat angles C4'-P-C4' energy: -47.447
flat angles P-C4'-P energy: -40.114
tors. eta vs tors. theta energy: -70.477
Dist. restrs. and SS energy: 5.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -815.443760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.443760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.359591 (E_RNA)
where:
Base-Base interactions energy: -579.903
where: short stacking energy: -237.658
Base-Backbone interact. energy: -1.070
local terms energy: -250.386039
where:
bonds (distance) C4'-P energy: -54.672
bonds (distance) P-C4' energy: -43.368
flat angles C4'-P-C4' energy: -56.113
flat angles P-C4'-P energy: -41.410
tors. eta vs tors. theta energy: -54.822
Dist. restrs. and SS energy: 15.916 (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: 7
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1285.166000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.166000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.556071 (E_RNA)
where:
Base-Base interactions energy: -911.257
where: short stacking energy: -367.763
Base-Backbone interact. energy: -0.891
local terms energy: -373.408041
where:
bonds (distance) C4'-P energy: -66.091
bonds (distance) P-C4' energy: -67.948
flat angles C4'-P-C4' energy: -76.742
flat angles P-C4'-P energy: -56.158
tors. eta vs tors. theta energy: -106.469
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: 1
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -1273.383941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.383941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.034330 (E_RNA)
where:
Base-Base interactions energy: -890.081
where: short stacking energy: -362.394
Base-Backbone interact. energy: -1.081
local terms energy: -382.872486
where:
bonds (distance) C4'-P energy: -71.305
bonds (distance) P-C4' energy: -68.193
flat angles C4'-P-C4' energy: -77.484
flat angles P-C4'-P energy: -58.187
tors. eta vs tors. theta energy: -107.704
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: 372
Temperature: 1.028571
Total energy: -1191.092509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.092509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.785163 (E_RNA)
where:
Base-Base interactions energy: -850.789
where: short stacking energy: -341.206
Base-Backbone interact. energy: -2.324
local terms energy: -343.671654
where:
bonds (distance) C4'-P energy: -52.754
bonds (distance) P-C4' energy: -69.749
flat angles C4'-P-C4' energy: -68.815
flat angles P-C4'-P energy: -48.890
tors. eta vs tors. theta energy: -103.464
Dist. restrs. and SS energy: 5.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -1179.869008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.869008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.617414 (E_RNA)
where:
Base-Base interactions energy: -824.675
where: short stacking energy: -342.501
Base-Backbone interact. energy: -0.702
local terms energy: -355.240593
where:
bonds (distance) C4'-P energy: -70.516
bonds (distance) P-C4' energy: -59.644
flat angles C4'-P-C4' energy: -76.558
flat angles P-C4'-P energy: -46.615
tors. eta vs tors. theta energy: -101.908
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: 5, replica: 5
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -1127.811857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.811857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.905908 (E_RNA)
where:
Base-Base interactions energy: -789.773
where: short stacking energy: -327.394
Base-Backbone interact. energy: 0.040
local terms energy: -339.173206
where:
bonds (distance) C4'-P energy: -64.482
bonds (distance) P-C4' energy: -55.582
flat angles C4'-P-C4' energy: -77.548
flat angles P-C4'-P energy: -44.660
tors. eta vs tors. theta energy: -96.901
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -1064.228892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.228892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.476649 (E_RNA)
where:
Base-Base interactions energy: -752.198
where: short stacking energy: -305.157
Base-Backbone interact. energy: -0.289
local terms energy: -312.035120
where:
bonds (distance) C4'-P energy: -54.612
bonds (distance) P-C4' energy: -52.685
flat angles C4'-P-C4' energy: -69.518
flat angles P-C4'-P energy: -49.961
tors. eta vs tors. theta energy: -85.260
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -886.222929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.222929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.830469 (E_RNA)
where:
Base-Base interactions energy: -628.606
where: short stacking energy: -234.976
Base-Backbone interact. energy: -1.273
local terms energy: -259.951436
where:
bonds (distance) C4'-P energy: -45.368
bonds (distance) P-C4' energy: -55.203
flat angles C4'-P-C4' energy: -57.317
flat angles P-C4'-P energy: -46.738
tors. eta vs tors. theta energy: -55.325
Dist. restrs. and SS energy: 3.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -832.419597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.419597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.547398 (E_RNA)
where:
Base-Base interactions energy: -594.727
where: short stacking energy: -237.513
Base-Backbone interact. energy: 1.589
local terms energy: -250.408462
where:
bonds (distance) C4'-P energy: -48.495
bonds (distance) P-C4' energy: -54.678
flat angles C4'-P-C4' energy: -48.555
flat angles P-C4'-P energy: -43.075
tors. eta vs tors. theta energy: -55.606
Dist. restrs. and SS energy: 11.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1284.886982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.886982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.842236 (E_RNA)
where:
Base-Base interactions energy: -921.767
where: short stacking energy: -376.285
Base-Backbone interact. energy: -0.932
local terms energy: -363.143100
where:
bonds (distance) C4'-P energy: -69.659
bonds (distance) P-C4' energy: -64.656
flat angles C4'-P-C4' energy: -65.329
flat angles P-C4'-P energy: -57.696
tors. eta vs tors. theta energy: -105.803
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -1242.697381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.697381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.174100 (E_RNA)
where:
Base-Base interactions energy: -878.133
where: short stacking energy: -361.086
Base-Backbone interact. energy: -0.197
local terms energy: -364.843896
where:
bonds (distance) C4'-P energy: -66.703
bonds (distance) P-C4' energy: -57.048
flat angles C4'-P-C4' energy: -78.945
flat angles P-C4'-P energy: -57.534
tors. eta vs tors. theta energy: -104.613
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: 3, replica: 8
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -1177.876692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.876692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.211513 (E_RNA)
where:
Base-Base interactions energy: -846.016
where: short stacking energy: -342.522
Base-Backbone interact. energy: -0.275
local terms energy: -337.920335
where:
bonds (distance) C4'-P energy: -59.165
bonds (distance) P-C4' energy: -49.348
flat angles C4'-P-C4' energy: -77.437
flat angles P-C4'-P energy: -44.881
tors. eta vs tors. theta energy: -107.089
Dist. restrs. and SS energy: 6.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -1196.948078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.948078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.583759 (E_RNA)
where:
Base-Base interactions energy: -853.223
where: short stacking energy: -359.126
Base-Backbone interact. energy: -1.020
local terms energy: -343.340579
where:
bonds (distance) C4'-P energy: -65.124
bonds (distance) P-C4' energy: -52.786
flat angles C4'-P-C4' energy: -71.558
flat angles P-C4'-P energy: -46.332
tors. eta vs tors. theta energy: -107.541
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: 5, replica: 5
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -1119.948221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.948221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.120268 (E_RNA)
where:
Base-Base interactions energy: -810.217
where: short stacking energy: -335.122
Base-Backbone interact. energy: -0.521
local terms energy: -310.382383
where:
bonds (distance) C4'-P energy: -54.872
bonds (distance) P-C4' energy: -51.387
flat angles C4'-P-C4' energy: -63.186
flat angles P-C4'-P energy: -46.396
tors. eta vs tors. theta energy: -94.541
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -1042.187839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.187839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.489457 (E_RNA)
where:
Base-Base interactions energy: -749.908
where: short stacking energy: -321.887
Base-Backbone interact. energy: -0.721
local terms energy: -292.859996
where:
bonds (distance) C4'-P energy: -52.844
bonds (distance) P-C4' energy: -51.618
flat angles C4'-P-C4' energy: -60.274
flat angles P-C4'-P energy: -41.048
tors. eta vs tors. theta energy: -87.076
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -870.787893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.787893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.785470 (E_RNA)
where:
Base-Base interactions energy: -616.605
where: short stacking energy: -234.449
Base-Backbone interact. energy: -0.285
local terms energy: -260.895136
where:
bonds (distance) C4'-P energy: -47.418
bonds (distance) P-C4' energy: -56.355
flat angles C4'-P-C4' energy: -61.894
flat angles P-C4'-P energy: -28.666
tors. eta vs tors. theta energy: -66.562
Dist. restrs. and SS energy: 6.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -841.167053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.167053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.505294 (E_RNA)
where:
Base-Base interactions energy: -580.904
where: short stacking energy: -245.789
Base-Backbone interact. energy: -2.377
local terms energy: -272.224011
where:
bonds (distance) C4'-P energy: -53.320
bonds (distance) P-C4' energy: -65.810
flat angles C4'-P-C4' energy: -57.383
flat angles P-C4'-P energy: -41.102
tors. eta vs tors. theta energy: -54.609
Dist. restrs. and SS energy: 14.338 (S_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: 374
Temperature: 0.900000
Total energy: -1264.542796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.542796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.275118 (E_RNA)
where:
Base-Base interactions energy: -893.048
where: short stacking energy: -376.040
Base-Backbone interact. energy: -1.115
local terms energy: -371.112442
where:
bonds (distance) C4'-P energy: -57.093
bonds (distance) P-C4' energy: -65.484
flat angles C4'-P-C4' energy: -76.937
flat angles P-C4'-P energy: -59.076
tors. eta vs tors. theta energy: -112.521
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: 2, replica: 7
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -1269.212989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.212989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.788734 (E_RNA)
where:
Base-Base interactions energy: -911.914
where: short stacking energy: -363.493
Base-Backbone interact. energy: -0.017
local terms energy: -357.857652
where:
bonds (distance) C4'-P energy: -59.732
bonds (distance) P-C4' energy: -70.986
flat angles C4'-P-C4' energy: -83.001
flat angles P-C4'-P energy: -43.458
tors. eta vs tors. theta energy: -100.681
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -1198.848174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.848174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.446662 (E_RNA)
where:
Base-Base interactions energy: -857.408
where: short stacking energy: -367.197
Base-Backbone interact. energy: -2.511
local terms energy: -339.527679
where:
bonds (distance) C4'-P energy: -61.552
bonds (distance) P-C4' energy: -57.183
flat angles C4'-P-C4' energy: -68.174
flat angles P-C4'-P energy: -46.279
tors. eta vs tors. theta energy: -106.340
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: 4, replica: 8
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -1155.795649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.795649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.662699 (E_RNA)
where:
Base-Base interactions energy: -809.662
where: short stacking energy: -338.243
Base-Backbone interact. energy: -0.624
local terms energy: -351.376891
where:
bonds (distance) C4'-P energy: -60.933
bonds (distance) P-C4' energy: -63.625
flat angles C4'-P-C4' energy: -69.883
flat angles P-C4'-P energy: -50.176
tors. eta vs tors. theta energy: -106.759
Dist. restrs. and SS energy: 5.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -1080.221399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.221399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.123399 (E_RNA)
where:
Base-Base interactions energy: -762.455
where: short stacking energy: -313.002
Base-Backbone interact. energy: 1.060
local terms energy: -319.884047
where:
bonds (distance) C4'-P energy: -48.769
bonds (distance) P-C4' energy: -57.643
flat angles C4'-P-C4' energy: -78.618
flat angles P-C4'-P energy: -44.627
tors. eta vs tors. theta energy: -90.227
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -1065.447534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.447534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.764413 (E_RNA)
where:
Base-Base interactions energy: -751.110
where: short stacking energy: -310.319
Base-Backbone interact. energy: 0.260
local terms energy: -315.914107
where:
bonds (distance) C4'-P energy: -62.730
bonds (distance) P-C4' energy: -59.019
flat angles C4'-P-C4' energy: -65.098
flat angles P-C4'-P energy: -38.281
tors. eta vs tors. theta energy: -90.786
Dist. restrs. and SS energy: 1.317 (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: 6
=====================================
Write number: 374
Temperature: 1.285714
Total energy: -915.562052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.562052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.312357 (E_RNA)
where:
Base-Base interactions energy: -652.629
where: short stacking energy: -253.162
Base-Backbone interact. energy: 1.219
local terms energy: -270.902028
where:
bonds (distance) C4'-P energy: -54.744
bonds (distance) P-C4' energy: -49.355
flat angles C4'-P-C4' energy: -64.718
flat angles P-C4'-P energy: -39.401
tors. eta vs tors. theta energy: -62.684
Dist. restrs. and SS energy: 6.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -783.895755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.895755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.530160 (E_RNA)
where:
Base-Base interactions energy: -550.442
where: short stacking energy: -205.882
Base-Backbone interact. energy: -1.821
local terms energy: -248.266440
where:
bonds (distance) C4'-P energy: -51.922
bonds (distance) P-C4' energy: -62.646
flat angles C4'-P-C4' energy: -61.150
flat angles P-C4'-P energy: -26.076
tors. eta vs tors. theta energy: -46.473
Dist. restrs. and SS energy: 16.634 (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: 1
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1275.998205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.998205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.685048 (E_RNA)
where:
Base-Base interactions energy: -913.736
where: short stacking energy: -382.348
Base-Backbone interact. energy: -1.060
local terms energy: -361.888929
where:
bonds (distance) C4'-P energy: -65.676
bonds (distance) P-C4' energy: -54.830
flat angles C4'-P-C4' energy: -78.220
flat angles P-C4'-P energy: -53.562
tors. eta vs tors. theta energy: -109.601
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: 2, replica: 7
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -1284.117038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.117038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.617286 (E_RNA)
where:
Base-Base interactions energy: -920.318
where: short stacking energy: -373.369
Base-Backbone interact. energy: 0.825
local terms energy: -365.123916
where:
bonds (distance) C4'-P energy: -55.926
bonds (distance) P-C4' energy: -72.197
flat angles C4'-P-C4' energy: -79.846
flat angles P-C4'-P energy: -51.908
tors. eta vs tors. theta energy: -105.246
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: 3, replica: 4
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -1203.850791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.850791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.876174 (E_RNA)
where:
Base-Base interactions energy: -842.766
where: short stacking energy: -351.754
Base-Backbone interact. energy: 0.242
local terms energy: -362.352242
where:
bonds (distance) C4'-P energy: -59.228
bonds (distance) P-C4' energy: -60.580
flat angles C4'-P-C4' energy: -80.105
flat angles P-C4'-P energy: -60.334
tors. eta vs tors. theta energy: -102.105
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: 4, replica: 8
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -1148.173131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.173131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.222653 (E_RNA)
where:
Base-Base interactions energy: -836.698
where: short stacking energy: -330.265
Base-Backbone interact. energy: -0.776
local terms energy: -316.748888
where:
bonds (distance) C4'-P energy: -54.901
bonds (distance) P-C4' energy: -47.689
flat angles C4'-P-C4' energy: -70.892
flat angles P-C4'-P energy: -44.208
tors. eta vs tors. theta energy: -99.059
Dist. restrs. and SS energy: 6.050 (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: 3
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -1105.832604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.832604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.926813 (E_RNA)
where:
Base-Base interactions energy: -782.537
where: short stacking energy: -314.376
Base-Backbone interact. energy: -1.303
local terms energy: -323.086476
where:
bonds (distance) C4'-P energy: -61.134
bonds (distance) P-C4' energy: -50.351
flat angles C4'-P-C4' energy: -67.412
flat angles P-C4'-P energy: -58.741
tors. eta vs tors. theta energy: -85.448
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -1083.435850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.435850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.276460 (E_RNA)
where:
Base-Base interactions energy: -764.830
where: short stacking energy: -302.283
Base-Backbone interact. energy: 0.065
local terms energy: -320.511548
where:
bonds (distance) C4'-P energy: -50.909
bonds (distance) P-C4' energy: -55.805
flat angles C4'-P-C4' energy: -75.049
flat angles P-C4'-P energy: -45.800
tors. eta vs tors. theta energy: -92.948
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -911.626052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.626052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.810671 (E_RNA)
where:
Base-Base interactions energy: -653.562
where: short stacking energy: -269.394
Base-Backbone interact. energy: -1.695
local terms energy: -261.713674
where:
bonds (distance) C4'-P energy: -45.701
bonds (distance) P-C4' energy: -54.467
flat angles C4'-P-C4' energy: -64.669
flat angles P-C4'-P energy: -34.226
tors. eta vs tors. theta energy: -62.651
Dist. restrs. and SS energy: 4.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -801.786421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.786421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.415746 (E_RNA)
where:
Base-Base interactions energy: -585.126
where: short stacking energy: -236.547
Base-Backbone interact. energy: -0.015
local terms energy: -238.274952
where:
bonds (distance) C4'-P energy: -40.791
bonds (distance) P-C4' energy: -54.666
flat angles C4'-P-C4' energy: -58.117
flat angles P-C4'-P energy: -26.555
tors. eta vs tors. theta energy: -58.147
Dist. restrs. and SS energy: 21.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1310.257088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.257088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.984208 (E_RNA)
where:
Base-Base interactions energy: -934.492
where: short stacking energy: -376.357
Base-Backbone interact. energy: -0.472
local terms energy: -376.020885
where:
bonds (distance) C4'-P energy: -72.225
bonds (distance) P-C4' energy: -63.806
flat angles C4'-P-C4' energy: -76.682
flat angles P-C4'-P energy: -59.517
tors. eta vs tors. theta energy: -103.790
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: 1
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -1231.984664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.984664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.128076 (E_RNA)
where:
Base-Base interactions energy: -888.607
where: short stacking energy: -365.110
Base-Backbone interact. energy: -1.000
local terms energy: -343.521354
where:
bonds (distance) C4'-P energy: -46.447
bonds (distance) P-C4' energy: -64.808
flat angles C4'-P-C4' energy: -78.058
flat angles P-C4'-P energy: -50.364
tors. eta vs tors. theta energy: -103.844
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: 3, replica: 8
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -1185.845618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.845618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.796056 (E_RNA)
where:
Base-Base interactions energy: -846.798
where: short stacking energy: -339.919
Base-Backbone interact. energy: -0.986
local terms energy: -344.012643
where:
bonds (distance) C4'-P energy: -63.989
bonds (distance) P-C4' energy: -60.371
flat angles C4'-P-C4' energy: -71.909
flat angles P-C4'-P energy: -48.976
tors. eta vs tors. theta energy: -98.768
Dist. restrs. and SS energy: 5.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -1185.247732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.247732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.944130 (E_RNA)
where:
Base-Base interactions energy: -839.600
where: short stacking energy: -335.231
Base-Backbone interact. energy: -1.581
local terms energy: -344.762881
where:
bonds (distance) C4'-P energy: -53.014
bonds (distance) P-C4' energy: -53.318
flat angles C4'-P-C4' energy: -77.609
flat angles P-C4'-P energy: -57.804
tors. eta vs tors. theta energy: -103.018
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: 5, replica: 3
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -1095.297165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.297165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.211323 (E_RNA)
where:
Base-Base interactions energy: -767.636
where: short stacking energy: -315.571
Base-Backbone interact. energy: -0.998
local terms energy: -327.730244
where:
bonds (distance) C4'-P energy: -49.607
bonds (distance) P-C4' energy: -67.377
flat angles C4'-P-C4' energy: -72.981
flat angles P-C4'-P energy: -42.549
tors. eta vs tors. theta energy: -95.217
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -1069.176037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.176037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.665321 (E_RNA)
where:
Base-Base interactions energy: -760.072
where: short stacking energy: -307.206
Base-Backbone interact. energy: -0.004
local terms energy: -310.589234
where:
bonds (distance) C4'-P energy: -54.197
bonds (distance) P-C4' energy: -51.909
flat angles C4'-P-C4' energy: -66.064
flat angles P-C4'-P energy: -51.290
tors. eta vs tors. theta energy: -87.130
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -936.737898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.737898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.194584 (E_RNA)
where:
Base-Base interactions energy: -670.967
where: short stacking energy: -266.417
Base-Backbone interact. energy: 4.749
local terms energy: -273.976641
where:
bonds (distance) C4'-P energy: -58.363
bonds (distance) P-C4' energy: -50.935
flat angles C4'-P-C4' energy: -63.059
flat angles P-C4'-P energy: -41.421
tors. eta vs tors. theta energy: -60.199
Dist. restrs. and SS energy: 3.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -858.884686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.884686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.307970 (E_RNA)
where:
Base-Base interactions energy: -620.765
where: short stacking energy: -256.206
Base-Backbone interact. energy: -0.735
local terms energy: -245.808324
where:
bonds (distance) C4'-P energy: -48.346
bonds (distance) P-C4' energy: -50.821
flat angles C4'-P-C4' energy: -51.405
flat angles P-C4'-P energy: -27.632
tors. eta vs tors. theta energy: -67.604
Dist. restrs. and SS energy: 8.423 (S_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: 377
Temperature: 0.900000
Total energy: -1312.069220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.069220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.336727 (E_RNA)
where:
Base-Base interactions energy: -929.125
where: short stacking energy: -373.493
Base-Backbone interact. energy: -1.056
local terms energy: -382.155178
where:
bonds (distance) C4'-P energy: -64.963
bonds (distance) P-C4' energy: -75.225
flat angles C4'-P-C4' energy: -72.393
flat angles P-C4'-P energy: -60.156
tors. eta vs tors. theta energy: -109.417
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: 2, replica: 1
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -1240.858762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.858762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.931285 (E_RNA)
where:
Base-Base interactions energy: -879.537
where: short stacking energy: -362.222
Base-Backbone interact. energy: -0.436
local terms energy: -361.958258
where:
bonds (distance) C4'-P energy: -64.843
bonds (distance) P-C4' energy: -63.575
flat angles C4'-P-C4' energy: -74.815
flat angles P-C4'-P energy: -47.942
tors. eta vs tors. theta energy: -110.784
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: 3, replica: 8
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -1171.164151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.164151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.786760 (E_RNA)
where:
Base-Base interactions energy: -816.377
where: short stacking energy: -324.847
Base-Backbone interact. energy: -0.753
local terms energy: -360.656883
where:
bonds (distance) C4'-P energy: -68.796
bonds (distance) P-C4' energy: -63.621
flat angles C4'-P-C4' energy: -76.692
flat angles P-C4'-P energy: -52.521
tors. eta vs tors. theta energy: -99.026
Dist. restrs. and SS energy: 6.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -1175.118213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.118213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.111262 (E_RNA)
where:
Base-Base interactions energy: -853.348
where: short stacking energy: -340.089
Base-Backbone interact. energy: -1.348
local terms energy: -321.415452
where:
bonds (distance) C4'-P energy: -52.795
bonds (distance) P-C4' energy: -48.898
flat angles C4'-P-C4' energy: -70.817
flat angles P-C4'-P energy: -49.629
tors. eta vs tors. theta energy: -99.277
Dist. restrs. and SS energy: 0.993 (S_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: 377
Temperature: 1.157143
Total energy: -1085.031620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.031620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.128256 (E_RNA)
where:
Base-Base interactions energy: -773.180
where: short stacking energy: -319.958
Base-Backbone interact. energy: -0.877
local terms energy: -313.273763
where:
bonds (distance) C4'-P energy: -55.261
bonds (distance) P-C4' energy: -59.548
flat angles C4'-P-C4' energy: -67.982
flat angles P-C4'-P energy: -49.004
tors. eta vs tors. theta energy: -81.480
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -1037.636960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.636960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.189071 (E_RNA)
where:
Base-Base interactions energy: -720.168
where: short stacking energy: -303.914
Base-Backbone interact. energy: -0.115
local terms energy: -317.905496
where:
bonds (distance) C4'-P energy: -62.510
bonds (distance) P-C4' energy: -67.779
flat angles C4'-P-C4' energy: -65.672
flat angles P-C4'-P energy: -41.467
tors. eta vs tors. theta energy: -80.477
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: 6
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -905.488104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.488104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.707046 (E_RNA)
where:
Base-Base interactions energy: -638.417
where: short stacking energy: -253.449
Base-Backbone interact. energy: 0.388
local terms energy: -274.677944
where:
bonds (distance) C4'-P energy: -58.068
bonds (distance) P-C4' energy: -52.577
flat angles C4'-P-C4' energy: -67.505
flat angles P-C4'-P energy: -34.769
tors. eta vs tors. theta energy: -61.759
Dist. restrs. and SS energy: 7.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -830.181774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.181774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.276477 (E_RNA)
where:
Base-Base interactions energy: -584.245
where: short stacking energy: -225.391
Base-Backbone interact. energy: 1.974
local terms energy: -257.005579
where:
bonds (distance) C4'-P energy: -64.231
bonds (distance) P-C4' energy: -59.485
flat angles C4'-P-C4' energy: -56.343
flat angles P-C4'-P energy: -29.480
tors. eta vs tors. theta energy: -47.467
Dist. restrs. and SS energy: 9.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1307.748719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.748719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.315390 (E_RNA)
where:
Base-Base interactions energy: -940.162
where: short stacking energy: -385.638
Base-Backbone interact. energy: -0.597
local terms energy: -367.556756
where:
bonds (distance) C4'-P energy: -69.909
bonds (distance) P-C4' energy: -61.317
flat angles C4'-P-C4' energy: -78.053
flat angles P-C4'-P energy: -51.466
tors. eta vs tors. theta energy: -106.812
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: 2, replica: 1
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -1246.824281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.824281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.282080 (E_RNA)
where:
Base-Base interactions energy: -886.782
where: short stacking energy: -373.638
Base-Backbone interact. energy: -0.336
local terms energy: -360.164064
where:
bonds (distance) C4'-P energy: -63.649
bonds (distance) P-C4' energy: -64.326
flat angles C4'-P-C4' energy: -68.793
flat angles P-C4'-P energy: -47.586
tors. eta vs tors. theta energy: -115.809
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: 8
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -1186.465417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.465417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.746269 (E_RNA)
where:
Base-Base interactions energy: -861.037
where: short stacking energy: -352.591
Base-Backbone interact. energy: 1.585
local terms energy: -331.294106
where:
bonds (distance) C4'-P energy: -56.724
bonds (distance) P-C4' energy: -72.774
flat angles C4'-P-C4' energy: -65.448
flat angles P-C4'-P energy: -33.577
tors. eta vs tors. theta energy: -102.771
Dist. restrs. and SS energy: 4.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -1166.224363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.224363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.324075 (E_RNA)
where:
Base-Base interactions energy: -835.033
where: short stacking energy: -337.565
Base-Backbone interact. energy: -0.146
local terms energy: -332.144826
where:
bonds (distance) C4'-P energy: -61.401
bonds (distance) P-C4' energy: -55.464
flat angles C4'-P-C4' energy: -71.163
flat angles P-C4'-P energy: -43.557
tors. eta vs tors. theta energy: -100.560
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -1109.769629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.769629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.556130 (E_RNA)
where:
Base-Base interactions energy: -798.342
where: short stacking energy: -334.506
Base-Backbone interact. energy: 0.380
local terms energy: -314.020320
where:
bonds (distance) C4'-P energy: -54.310
bonds (distance) P-C4' energy: -57.342
flat angles C4'-P-C4' energy: -66.383
flat angles P-C4'-P energy: -45.548
tors. eta vs tors. theta energy: -90.439
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -1049.062031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.062031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.122879 (E_RNA)
where:
Base-Base interactions energy: -726.534
where: short stacking energy: -289.353
Base-Backbone interact. energy: -0.669
local terms energy: -322.919251
where:
bonds (distance) C4'-P energy: -56.699
bonds (distance) P-C4' energy: -72.595
flat angles C4'-P-C4' energy: -69.224
flat angles P-C4'-P energy: -44.667
tors. eta vs tors. theta energy: -79.735
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: 7, replica: 6
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -921.938885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.938885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.282348 (E_RNA)
where:
Base-Base interactions energy: -666.259
where: short stacking energy: -274.448
Base-Backbone interact. energy: -1.241
local terms energy: -260.782413
where:
bonds (distance) C4'-P energy: -50.516
bonds (distance) P-C4' energy: -49.621
flat angles C4'-P-C4' energy: -51.987
flat angles P-C4'-P energy: -38.705
tors. eta vs tors. theta energy: -69.954
Dist. restrs. and SS energy: 6.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -824.182702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.182702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.345016 (E_RNA)
where:
Base-Base interactions energy: -600.262
where: short stacking energy: -256.936
Base-Backbone interact. energy: -0.913
local terms energy: -238.170356
where:
bonds (distance) C4'-P energy: -55.723
bonds (distance) P-C4' energy: -47.668
flat angles C4'-P-C4' energy: -49.059
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -63.217
Dist. restrs. and SS energy: 15.162 (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: 7
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1292.931537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.931537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.153811 (E_RNA)
where:
Base-Base interactions energy: -925.070
where: short stacking energy: -363.171
Base-Backbone interact. energy: -0.868
local terms energy: -367.215706
where:
bonds (distance) C4'-P energy: -67.584
bonds (distance) P-C4' energy: -69.167
flat angles C4'-P-C4' energy: -75.742
flat angles P-C4'-P energy: -53.358
tors. eta vs tors. theta energy: -101.365
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: 1
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -1244.904151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.904151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.687355 (E_RNA)
where:
Base-Base interactions energy: -875.768
where: short stacking energy: -372.003
Base-Backbone interact. energy: -0.385
local terms energy: -369.535217
where:
bonds (distance) C4'-P energy: -60.205
bonds (distance) P-C4' energy: -68.158
flat angles C4'-P-C4' energy: -79.323
flat angles P-C4'-P energy: -51.697
tors. eta vs tors. theta energy: -110.152
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: 3, replica: 8
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -1184.727004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.727004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.887082 (E_RNA)
where:
Base-Base interactions energy: -850.768
where: short stacking energy: -350.358
Base-Backbone interact. energy: -0.590
local terms energy: -339.529159
where:
bonds (distance) C4'-P energy: -63.593
bonds (distance) P-C4' energy: -62.374
flat angles C4'-P-C4' energy: -75.155
flat angles P-C4'-P energy: -38.533
tors. eta vs tors. theta energy: -99.874
Dist. restrs. and SS energy: 6.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -1185.634281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.634281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.472950 (E_RNA)
where:
Base-Base interactions energy: -847.553
where: short stacking energy: -358.281
Base-Backbone interact. energy: -1.240
local terms energy: -337.679882
where:
bonds (distance) C4'-P energy: -52.423
bonds (distance) P-C4' energy: -59.989
flat angles C4'-P-C4' energy: -74.087
flat angles P-C4'-P energy: -46.181
tors. eta vs tors. theta energy: -105.001
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: 5, replica: 3
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -1072.917399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.917399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.826620 (E_RNA)
where:
Base-Base interactions energy: -758.218
where: short stacking energy: -310.663
Base-Backbone interact. energy: -2.039
local terms energy: -316.564927
where:
bonds (distance) C4'-P energy: -53.440
bonds (distance) P-C4' energy: -66.030
flat angles C4'-P-C4' energy: -62.564
flat angles P-C4'-P energy: -50.096
tors. eta vs tors. theta energy: -84.435
Dist. restrs. and SS energy: 1.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -963.135549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.135549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.285897 (E_RNA)
where:
Base-Base interactions energy: -694.104
where: short stacking energy: -289.920
Base-Backbone interact. energy: 0.302
local terms energy: -273.484297
where:
bonds (distance) C4'-P energy: -57.956
bonds (distance) P-C4' energy: -47.515
flat angles C4'-P-C4' energy: -59.755
flat angles P-C4'-P energy: -33.134
tors. eta vs tors. theta energy: -75.125
Dist. restrs. and SS energy: 4.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -1015.507828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.507828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.633992 (E_RNA)
where:
Base-Base interactions energy: -724.030
where: short stacking energy: -295.953
Base-Backbone interact. energy: -0.203
local terms energy: -293.400615
where:
bonds (distance) C4'-P energy: -48.392
bonds (distance) P-C4' energy: -47.112
flat angles C4'-P-C4' energy: -70.616
flat angles P-C4'-P energy: -44.636
tors. eta vs tors. theta energy: -82.645
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: 8, replica: 2
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -837.158157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.158157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.330407 (E_RNA)
where:
Base-Base interactions energy: -617.129
where: short stacking energy: -257.353
Base-Backbone interact. energy: 1.042
local terms energy: -233.243327
where:
bonds (distance) C4'-P energy: -35.728
bonds (distance) P-C4' energy: -44.929
flat angles C4'-P-C4' energy: -62.869
flat angles P-C4'-P energy: -33.175
tors. eta vs tors. theta energy: -56.542
Dist. restrs. and SS energy: 12.172 (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: 7
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1316.663204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.663204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.421588 (E_RNA)
where:
Base-Base interactions energy: -939.926
where: short stacking energy: -378.063
Base-Backbone interact. energy: -1.061
local terms energy: -376.434711
where:
bonds (distance) C4'-P energy: -71.568
bonds (distance) P-C4' energy: -65.012
flat angles C4'-P-C4' energy: -80.485
flat angles P-C4'-P energy: -50.250
tors. eta vs tors. theta energy: -109.120
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: 2, replica: 1
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -1235.499834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.499834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.400237 (E_RNA)
where:
Base-Base interactions energy: -874.046
where: short stacking energy: -368.015
Base-Backbone interact. energy: -0.996
local terms energy: -361.358431
where:
bonds (distance) C4'-P energy: -64.919
bonds (distance) P-C4' energy: -68.483
flat angles C4'-P-C4' energy: -78.518
flat angles P-C4'-P energy: -42.982
tors. eta vs tors. theta energy: -106.457
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: 3, replica: 8
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -1182.807456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.807456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.217464 (E_RNA)
where:
Base-Base interactions energy: -849.079
where: short stacking energy: -346.389
Base-Backbone interact. energy: 1.573
local terms energy: -339.711364
where:
bonds (distance) C4'-P energy: -56.577
bonds (distance) P-C4' energy: -63.962
flat angles C4'-P-C4' energy: -72.520
flat angles P-C4'-P energy: -49.699
tors. eta vs tors. theta energy: -96.953
Dist. restrs. and SS energy: 4.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -1157.112025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.112025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.574391 (E_RNA)
where:
Base-Base interactions energy: -839.336
where: short stacking energy: -350.832
Base-Backbone interact. energy: -0.304
local terms energy: -317.935037
where:
bonds (distance) C4'-P energy: -48.586
bonds (distance) P-C4' energy: -48.291
flat angles C4'-P-C4' energy: -71.757
flat angles P-C4'-P energy: -44.438
tors. eta vs tors. theta energy: -104.862
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: 5, replica: 3
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -1086.071252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.071252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.413779 (E_RNA)
where:
Base-Base interactions energy: -765.896
where: short stacking energy: -325.567
Base-Backbone interact. energy: -1.139
local terms energy: -322.826038
where:
bonds (distance) C4'-P energy: -50.547
bonds (distance) P-C4' energy: -56.836
flat angles C4'-P-C4' energy: -71.195
flat angles P-C4'-P energy: -52.615
tors. eta vs tors. theta energy: -91.634
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -949.686615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.686615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.036318 (E_RNA)
where:
Base-Base interactions energy: -653.776
where: short stacking energy: -255.447
Base-Backbone interact. energy: -0.762
local terms energy: -300.498624
where:
bonds (distance) C4'-P energy: -65.188
bonds (distance) P-C4' energy: -60.768
flat angles C4'-P-C4' energy: -66.795
flat angles P-C4'-P energy: -40.164
tors. eta vs tors. theta energy: -67.583
Dist. restrs. and SS energy: 5.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -1038.256134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.256134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.900865 (E_RNA)
where:
Base-Base interactions energy: -749.702
where: short stacking energy: -310.068
Base-Backbone interact. energy: -0.738
local terms energy: -288.460873
where:
bonds (distance) C4'-P energy: -45.553
bonds (distance) P-C4' energy: -55.636
flat angles C4'-P-C4' energy: -67.341
flat angles P-C4'-P energy: -33.052
tors. eta vs tors. theta energy: -86.879
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: 8, replica: 2
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -830.890676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.890676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.799570 (E_RNA)
where:
Base-Base interactions energy: -580.301
where: short stacking energy: -224.894
Base-Backbone interact. energy: -0.532
local terms energy: -262.966896
where:
bonds (distance) C4'-P energy: -56.701
bonds (distance) P-C4' energy: -69.446
flat angles C4'-P-C4' energy: -45.139
flat angles P-C4'-P energy: -32.852
tors. eta vs tors. theta energy: -58.829
Dist. restrs. and SS energy: 12.909 (S_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: 381
Temperature: 0.900000
Total energy: -1305.338693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.338693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.032355 (E_RNA)
where:
Base-Base interactions energy: -937.598
where: short stacking energy: -377.770
Base-Backbone interact. energy: -1.736
local terms energy: -366.698262
where:
bonds (distance) C4'-P energy: -65.384
bonds (distance) P-C4' energy: -65.232
flat angles C4'-P-C4' energy: -79.807
flat angles P-C4'-P energy: -50.260
tors. eta vs tors. theta energy: -106.015
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: 381
Temperature: 0.964286
Total energy: -1246.641626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.641626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.194692 (E_RNA)
where:
Base-Base interactions energy: -872.643
where: short stacking energy: -375.061
Base-Backbone interact. energy: -1.525
local terms energy: -374.026725
where:
bonds (distance) C4'-P energy: -68.811
bonds (distance) P-C4' energy: -62.338
flat angles C4'-P-C4' energy: -79.148
flat angles P-C4'-P energy: -53.929
tors. eta vs tors. theta energy: -109.800
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -1184.433018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.433018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.590454 (E_RNA)
where:
Base-Base interactions energy: -836.057
where: short stacking energy: -331.871
Base-Backbone interact. energy: -0.749
local terms energy: -351.783734
where:
bonds (distance) C4'-P energy: -63.258
bonds (distance) P-C4' energy: -66.188
flat angles C4'-P-C4' energy: -70.885
flat angles P-C4'-P energy: -48.428
tors. eta vs tors. theta energy: -103.026
Dist. restrs. and SS energy: 4.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -1171.270454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.270454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.158293 (E_RNA)
where:
Base-Base interactions energy: -861.355
where: short stacking energy: -356.727
Base-Backbone interact. energy: -2.091
local terms energy: -308.712246
where:
bonds (distance) C4'-P energy: -53.702
bonds (distance) P-C4' energy: -55.040
flat angles C4'-P-C4' energy: -64.304
flat angles P-C4'-P energy: -36.335
tors. eta vs tors. theta energy: -99.332
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -1081.769856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.769856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.207262 (E_RNA)
where:
Base-Base interactions energy: -775.171
where: short stacking energy: -307.883
Base-Backbone interact. energy: -0.395
local terms energy: -309.209210
where:
bonds (distance) C4'-P energy: -59.571
bonds (distance) P-C4' energy: -55.272
flat angles C4'-P-C4' energy: -63.850
flat angles P-C4'-P energy: -36.591
tors. eta vs tors. theta energy: -93.925
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -1085.405137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.405137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.249100 (E_RNA)
where:
Base-Base interactions energy: -769.180
where: short stacking energy: -324.896
Base-Backbone interact. energy: -1.242
local terms energy: -315.826363
where:
bonds (distance) C4'-P energy: -60.755
bonds (distance) P-C4' energy: -62.038
flat angles C4'-P-C4' energy: -70.207
flat angles P-C4'-P energy: -31.645
tors. eta vs tors. theta energy: -91.181
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: 7, replica: 6
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -947.485955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.485955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.736532 (E_RNA)
where:
Base-Base interactions energy: -671.447
where: short stacking energy: -271.227
Base-Backbone interact. energy: 0.338
local terms energy: -281.628251
where:
bonds (distance) C4'-P energy: -57.510
bonds (distance) P-C4' energy: -57.779
flat angles C4'-P-C4' energy: -56.230
flat angles P-C4'-P energy: -43.726
tors. eta vs tors. theta energy: -66.383
Dist. restrs. and SS energy: 5.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -817.575232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.575232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.544620 (E_RNA)
where:
Base-Base interactions energy: -570.119
where: short stacking energy: -221.179
Base-Backbone interact. energy: 0.621
local terms energy: -262.046531
where:
bonds (distance) C4'-P energy: -64.844
bonds (distance) P-C4' energy: -41.439
flat angles C4'-P-C4' energy: -60.073
flat angles P-C4'-P energy: -36.628
tors. eta vs tors. theta energy: -59.062
Dist. restrs. and SS energy: 13.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1309.184513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.184513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.607033 (E_RNA)
where:
Base-Base interactions energy: -939.991
where: short stacking energy: -374.994
Base-Backbone interact. energy: -0.833
local terms energy: -368.783045
where:
bonds (distance) C4'-P energy: -60.406
bonds (distance) P-C4' energy: -69.462
flat angles C4'-P-C4' energy: -78.747
flat angles P-C4'-P energy: -52.996
tors. eta vs tors. theta energy: -107.172
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: 1
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -1248.919388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.919388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.714957 (E_RNA)
where:
Base-Base interactions energy: -879.524
where: short stacking energy: -367.240
Base-Backbone interact. energy: -0.994
local terms energy: -369.197045
where:
bonds (distance) C4'-P energy: -67.356
bonds (distance) P-C4' energy: -72.963
flat angles C4'-P-C4' energy: -72.769
flat angles P-C4'-P energy: -49.260
tors. eta vs tors. theta energy: -106.849
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -1174.976809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.976809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.881746 (E_RNA)
where:
Base-Base interactions energy: -843.248
where: short stacking energy: -337.804
Base-Backbone interact. energy: -0.981
local terms energy: -334.652861
where:
bonds (distance) C4'-P energy: -56.671
bonds (distance) P-C4' energy: -53.136
flat angles C4'-P-C4' energy: -72.678
flat angles P-C4'-P energy: -51.781
tors. eta vs tors. theta energy: -100.387
Dist. restrs. and SS energy: 3.905 (S_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: 382
Temperature: 1.092857
Total energy: -1144.546199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.546199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.423883 (E_RNA)
where:
Base-Base interactions energy: -806.690
where: short stacking energy: -326.851
Base-Backbone interact. energy: -0.642
local terms energy: -338.092134
where:
bonds (distance) C4'-P energy: -51.670
bonds (distance) P-C4' energy: -66.723
flat angles C4'-P-C4' energy: -75.236
flat angles P-C4'-P energy: -49.230
tors. eta vs tors. theta energy: -95.233
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: 5, replica: 5
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -1120.742616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.742616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.670459 (E_RNA)
where:
Base-Base interactions energy: -792.392
where: short stacking energy: -324.745
Base-Backbone interact. energy: -0.039
local terms energy: -329.239141
where:
bonds (distance) C4'-P energy: -66.799
bonds (distance) P-C4' energy: -59.983
flat angles C4'-P-C4' energy: -64.735
flat angles P-C4'-P energy: -44.122
tors. eta vs tors. theta energy: -93.599
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -1052.292026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.292026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.297125 (E_RNA)
where:
Base-Base interactions energy: -740.451
where: short stacking energy: -294.955
Base-Backbone interact. energy: -0.488
local terms energy: -314.883843
where:
bonds (distance) C4'-P energy: -50.698
bonds (distance) P-C4' energy: -63.555
flat angles C4'-P-C4' energy: -63.069
flat angles P-C4'-P energy: -51.128
tors. eta vs tors. theta energy: -86.433
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -940.507388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.507388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.220509 (E_RNA)
where:
Base-Base interactions energy: -672.239
where: short stacking energy: -275.530
Base-Backbone interact. energy: 1.631
local terms energy: -272.611676
where:
bonds (distance) C4'-P energy: -54.577
bonds (distance) P-C4' energy: -58.069
flat angles C4'-P-C4' energy: -62.003
flat angles P-C4'-P energy: -30.334
tors. eta vs tors. theta energy: -67.628
Dist. restrs. and SS energy: 2.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -793.769365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.769365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.001512 (E_RNA)
where:
Base-Base interactions energy: -592.527
where: short stacking energy: -228.886
Base-Backbone interact. energy: 1.313
local terms energy: -213.787557
where:
bonds (distance) C4'-P energy: -43.942
bonds (distance) P-C4' energy: -41.861
flat angles C4'-P-C4' energy: -57.671
flat angles P-C4'-P energy: -19.877
tors. eta vs tors. theta energy: -50.437
Dist. restrs. and SS energy: 11.232 (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: 7
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1309.001469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.001469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.639339 (E_RNA)
where:
Base-Base interactions energy: -915.168
where: short stacking energy: -364.138
Base-Backbone interact. energy: -1.401
local terms energy: -393.070295
where:
bonds (distance) C4'-P energy: -66.221
bonds (distance) P-C4' energy: -72.066
flat angles C4'-P-C4' energy: -84.715
flat angles P-C4'-P energy: -63.393
tors. eta vs tors. theta energy: -106.676
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: 2, replica: 1
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -1275.342445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.342445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.162080 (E_RNA)
where:
Base-Base interactions energy: -894.787
where: short stacking energy: -364.744
Base-Backbone interact. energy: -1.303
local terms energy: -380.072214
where:
bonds (distance) C4'-P energy: -69.562
bonds (distance) P-C4' energy: -66.309
flat angles C4'-P-C4' energy: -84.941
flat angles P-C4'-P energy: -49.252
tors. eta vs tors. theta energy: -110.009
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: 3, replica: 8
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -1185.679733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.679733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.996621 (E_RNA)
where:
Base-Base interactions energy: -841.992
where: short stacking energy: -331.087
Base-Backbone interact. energy: -0.492
local terms energy: -347.512193
where:
bonds (distance) C4'-P energy: -52.822
bonds (distance) P-C4' energy: -69.878
flat angles C4'-P-C4' energy: -74.186
flat angles P-C4'-P energy: -48.164
tors. eta vs tors. theta energy: -102.462
Dist. restrs. and SS energy: 4.317 (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: 4
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -1160.925421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.925421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.724714 (E_RNA)
where:
Base-Base interactions energy: -825.683
where: short stacking energy: -343.616
Base-Backbone interact. energy: -0.621
local terms energy: -335.420853
where:
bonds (distance) C4'-P energy: -68.425
bonds (distance) P-C4' energy: -63.802
flat angles C4'-P-C4' energy: -69.120
flat angles P-C4'-P energy: -38.952
tors. eta vs tors. theta energy: -95.121
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: 5
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -1152.500884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.500884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.711378 (E_RNA)
where:
Base-Base interactions energy: -802.873
where: short stacking energy: -334.861
Base-Backbone interact. energy: -1.056
local terms energy: -349.782484
where:
bonds (distance) C4'-P energy: -61.363
bonds (distance) P-C4' energy: -69.482
flat angles C4'-P-C4' energy: -65.332
flat angles P-C4'-P energy: -50.860
tors. eta vs tors. theta energy: -102.746
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -1059.749562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.749562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.574728 (E_RNA)
where:
Base-Base interactions energy: -741.590
where: short stacking energy: -305.833
Base-Backbone interact. energy: -1.675
local terms energy: -317.388023
where:
bonds (distance) C4'-P energy: -46.523
bonds (distance) P-C4' energy: -70.070
flat angles C4'-P-C4' energy: -76.663
flat angles P-C4'-P energy: -35.543
tors. eta vs tors. theta energy: -88.588
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -937.197129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.197129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.376123 (E_RNA)
where:
Base-Base interactions energy: -679.769
where: short stacking energy: -280.317
Base-Backbone interact. energy: 0.039
local terms energy: -262.645694
where:
bonds (distance) C4'-P energy: -53.689
bonds (distance) P-C4' energy: -43.120
flat angles C4'-P-C4' energy: -67.798
flat angles P-C4'-P energy: -32.310
tors. eta vs tors. theta energy: -65.729
Dist. restrs. and SS energy: 5.179 (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: 2
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -820.843741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.843741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.254606 (E_RNA)
where:
Base-Base interactions energy: -581.998
where: short stacking energy: -241.055
Base-Backbone interact. energy: 1.682
local terms energy: -260.938301
where:
bonds (distance) C4'-P energy: -46.803
bonds (distance) P-C4' energy: -53.945
flat angles C4'-P-C4' energy: -53.644
flat angles P-C4'-P energy: -43.125
tors. eta vs tors. theta energy: -63.422
Dist. restrs. and SS energy: 20.411 (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: 7
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1289.086889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.086889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.412046 (E_RNA)
where:
Base-Base interactions energy: -915.642
where: short stacking energy: -365.309
Base-Backbone interact. energy: -0.316
local terms energy: -374.454290
where:
bonds (distance) C4'-P energy: -75.254
bonds (distance) P-C4' energy: -61.513
flat angles C4'-P-C4' energy: -73.908
flat angles P-C4'-P energy: -55.494
tors. eta vs tors. theta energy: -108.285
Dist. restrs. and SS energy: 1.325 (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: 1
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -1244.157154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.157154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.674408 (E_RNA)
where:
Base-Base interactions energy: -863.879
where: short stacking energy: -356.900
Base-Backbone interact. energy: -0.524
local terms energy: -380.271577
where:
bonds (distance) C4'-P energy: -70.040
bonds (distance) P-C4' energy: -72.487
flat angles C4'-P-C4' energy: -75.481
flat angles P-C4'-P energy: -57.106
tors. eta vs tors. theta energy: -105.157
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: 4
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -1195.398175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.398175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.872216 (E_RNA)
where:
Base-Base interactions energy: -859.730
where: short stacking energy: -357.824
Base-Backbone interact. energy: 0.692
local terms energy: -337.834508
where:
bonds (distance) C4'-P energy: -61.944
bonds (distance) P-C4' energy: -54.815
flat angles C4'-P-C4' energy: -75.997
flat angles P-C4'-P energy: -47.143
tors. eta vs tors. theta energy: -97.936
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -1177.302356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.302356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.151922 (E_RNA)
where:
Base-Base interactions energy: -837.838
where: short stacking energy: -339.135
Base-Backbone interact. energy: -0.705
local terms energy: -342.608213
where:
bonds (distance) C4'-P energy: -57.708
bonds (distance) P-C4' energy: -61.932
flat angles C4'-P-C4' energy: -78.565
flat angles P-C4'-P energy: -47.842
tors. eta vs tors. theta energy: -96.561
Dist. restrs. and SS energy: 3.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -1143.973423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.973423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.828419 (E_RNA)
where:
Base-Base interactions energy: -807.127
where: short stacking energy: -335.797
Base-Backbone interact. energy: 0.248
local terms energy: -337.948969
where:
bonds (distance) C4'-P energy: -69.285
bonds (distance) P-C4' energy: -55.853
flat angles C4'-P-C4' energy: -70.950
flat angles P-C4'-P energy: -41.234
tors. eta vs tors. theta energy: -100.626
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: 6, replica: 3
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -1034.231809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.231809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.026671 (E_RNA)
where:
Base-Base interactions energy: -730.586
where: short stacking energy: -301.020
Base-Backbone interact. energy: -0.885
local terms energy: -303.555702
where:
bonds (distance) C4'-P energy: -49.567
bonds (distance) P-C4' energy: -45.506
flat angles C4'-P-C4' energy: -69.032
flat angles P-C4'-P energy: -49.757
tors. eta vs tors. theta energy: -89.693
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -919.452759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.452759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.987612 (E_RNA)
where:
Base-Base interactions energy: -646.642
where: short stacking energy: -257.102
Base-Backbone interact. energy: -0.978
local terms energy: -275.367122
where:
bonds (distance) C4'-P energy: -45.169
bonds (distance) P-C4' energy: -64.086
flat angles C4'-P-C4' energy: -58.320
flat angles P-C4'-P energy: -40.248
tors. eta vs tors. theta energy: -67.545
Dist. restrs. and SS energy: 3.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -840.123057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.123057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.521870 (E_RNA)
where:
Base-Base interactions energy: -596.722
where: short stacking energy: -230.337
Base-Backbone interact. energy: 3.694
local terms energy: -262.494326
where:
bonds (distance) C4'-P energy: -61.099
bonds (distance) P-C4' energy: -55.435
flat angles C4'-P-C4' energy: -56.567
flat angles P-C4'-P energy: -29.525
tors. eta vs tors. theta energy: -59.869
Dist. restrs. and SS energy: 15.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -1280.075229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.075229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.000088 (E_RNA)
where:
Base-Base interactions energy: -924.061
where: short stacking energy: -379.846
Base-Backbone interact. energy: -1.015
local terms energy: -355.924899
where:
bonds (distance) C4'-P energy: -68.248
bonds (distance) P-C4' energy: -59.129
flat angles C4'-P-C4' energy: -69.621
flat angles P-C4'-P energy: -53.612
tors. eta vs tors. theta energy: -105.316
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: 2, replica: 1
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -1251.981878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.981878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.766864 (E_RNA)
where:
Base-Base interactions energy: -881.588
where: short stacking energy: -365.147
Base-Backbone interact. energy: 0.019
local terms energy: -371.198620
where:
bonds (distance) C4'-P energy: -56.222
bonds (distance) P-C4' energy: -69.727
flat angles C4'-P-C4' energy: -82.660
flat angles P-C4'-P energy: -55.969
tors. eta vs tors. theta energy: -106.621
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: 3, replica: 4
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -1197.679863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.679863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.515737 (E_RNA)
where:
Base-Base interactions energy: -850.449
where: short stacking energy: -340.007
Base-Backbone interact. energy: -1.708
local terms energy: -346.358362
where:
bonds (distance) C4'-P energy: -63.133
bonds (distance) P-C4' energy: -59.130
flat angles C4'-P-C4' energy: -73.509
flat angles P-C4'-P energy: -50.032
tors. eta vs tors. theta energy: -100.554
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: 4, replica: 8
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -1160.474117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.474117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.651905 (E_RNA)
where:
Base-Base interactions energy: -828.219
where: short stacking energy: -330.490
Base-Backbone interact. energy: -2.422
local terms energy: -336.010988
where:
bonds (distance) C4'-P energy: -61.832
bonds (distance) P-C4' energy: -61.372
flat angles C4'-P-C4' energy: -67.646
flat angles P-C4'-P energy: -48.834
tors. eta vs tors. theta energy: -96.327
Dist. restrs. and SS energy: 6.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -1113.856026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.856026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.863877 (E_RNA)
where:
Base-Base interactions energy: -801.712
where: short stacking energy: -322.447
Base-Backbone interact. energy: -0.530
local terms energy: -316.621400
where:
bonds (distance) C4'-P energy: -60.392
bonds (distance) P-C4' energy: -55.647
flat angles C4'-P-C4' energy: -67.842
flat angles P-C4'-P energy: -41.207
tors. eta vs tors. theta energy: -91.533
Dist. restrs. and SS energy: 5.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -1046.781760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.781760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.501888 (E_RNA)
where:
Base-Base interactions energy: -738.613
where: short stacking energy: -290.167
Base-Backbone interact. energy: -0.742
local terms energy: -308.146939
where:
bonds (distance) C4'-P energy: -54.164
bonds (distance) P-C4' energy: -69.454
flat angles C4'-P-C4' energy: -64.090
flat angles P-C4'-P energy: -35.938
tors. eta vs tors. theta energy: -84.502
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: 7, replica: 6
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -921.477486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.477486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.129437 (E_RNA)
where:
Base-Base interactions energy: -673.106
where: short stacking energy: -265.879
Base-Backbone interact. energy: 0.716
local terms energy: -255.740133
where:
bonds (distance) C4'-P energy: -38.407
bonds (distance) P-C4' energy: -61.392
flat angles C4'-P-C4' energy: -61.163
flat angles P-C4'-P energy: -26.562
tors. eta vs tors. theta energy: -68.216
Dist. restrs. and SS energy: 6.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -849.297940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.297940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.574216 (E_RNA)
where:
Base-Base interactions energy: -614.287
where: short stacking energy: -236.225
Base-Backbone interact. energy: 1.247
local terms energy: -247.534000
where:
bonds (distance) C4'-P energy: -50.650
bonds (distance) P-C4' energy: -44.817
flat angles C4'-P-C4' energy: -56.803
flat angles P-C4'-P energy: -31.919
tors. eta vs tors. theta energy: -63.346
Dist. restrs. and SS energy: 11.276 (S_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: 386
Temperature: 0.900000
Total energy: -1274.931399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.931399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.615751 (E_RNA)
where:
Base-Base interactions energy: -910.586
where: short stacking energy: -364.274
Base-Backbone interact. energy: -0.550
local terms energy: -364.479447
where:
bonds (distance) C4'-P energy: -69.126
bonds (distance) P-C4' energy: -66.469
flat angles C4'-P-C4' energy: -75.821
flat angles P-C4'-P energy: -54.049
tors. eta vs tors. theta energy: -99.015
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: 2, replica: 1
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -1236.356388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.356388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.893509 (E_RNA)
where:
Base-Base interactions energy: -876.751
where: short stacking energy: -374.053
Base-Backbone interact. energy: -0.097
local terms energy: -360.045969
where:
bonds (distance) C4'-P energy: -65.451
bonds (distance) P-C4' energy: -57.428
flat angles C4'-P-C4' energy: -77.435
flat angles P-C4'-P energy: -48.116
tors. eta vs tors. theta energy: -111.617
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: 3, replica: 4
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -1211.743159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.743159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.717404 (E_RNA)
where:
Base-Base interactions energy: -859.634
where: short stacking energy: -364.285
Base-Backbone interact. energy: -0.953
local terms energy: -353.130338
where:
bonds (distance) C4'-P energy: -54.806
bonds (distance) P-C4' energy: -64.015
flat angles C4'-P-C4' energy: -75.718
flat angles P-C4'-P energy: -53.479
tors. eta vs tors. theta energy: -105.112
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -1137.857829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.857829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.780171 (E_RNA)
where:
Base-Base interactions energy: -808.971
where: short stacking energy: -331.606
Base-Backbone interact. energy: -0.102
local terms energy: -336.707558
where:
bonds (distance) C4'-P energy: -68.972
bonds (distance) P-C4' energy: -50.477
flat angles C4'-P-C4' energy: -74.700
flat angles P-C4'-P energy: -44.230
tors. eta vs tors. theta energy: -98.328
Dist. restrs. and SS energy: 7.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -1069.650007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.650007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.833142 (E_RNA)
where:
Base-Base interactions energy: -765.680
where: short stacking energy: -317.639
Base-Backbone interact. energy: -1.048
local terms energy: -304.509659
where:
bonds (distance) C4'-P energy: -43.143
bonds (distance) P-C4' energy: -68.736
flat angles C4'-P-C4' energy: -64.663
flat angles P-C4'-P energy: -40.160
tors. eta vs tors. theta energy: -87.807
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -1070.787170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.787170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.201030 (E_RNA)
where:
Base-Base interactions energy: -750.507
where: short stacking energy: -306.665
Base-Backbone interact. energy: 0.242
local terms energy: -321.935602
where:
bonds (distance) C4'-P energy: -56.359
bonds (distance) P-C4' energy: -57.943
flat angles C4'-P-C4' energy: -66.495
flat angles P-C4'-P energy: -45.723
tors. eta vs tors. theta energy: -95.415
Dist. restrs. and SS energy: 1.414 (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: 386
Temperature: 1.285714
Total energy: -961.061922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.061922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.863014 (E_RNA)
where:
Base-Base interactions energy: -684.286
where: short stacking energy: -286.019
Base-Backbone interact. energy: -1.197
local terms energy: -280.380057
where:
bonds (distance) C4'-P energy: -52.099
bonds (distance) P-C4' energy: -51.212
flat angles C4'-P-C4' energy: -62.668
flat angles P-C4'-P energy: -42.105
tors. eta vs tors. theta energy: -72.295
Dist. restrs. and SS energy: 4.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -837.899891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.899891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.375907 (E_RNA)
where:
Base-Base interactions energy: -599.064
where: short stacking energy: -239.814
Base-Backbone interact. energy: 1.825
local terms energy: -250.137794
where:
bonds (distance) C4'-P energy: -45.767
bonds (distance) P-C4' energy: -48.741
flat angles C4'-P-C4' energy: -65.170
flat angles P-C4'-P energy: -33.437
tors. eta vs tors. theta energy: -57.023
Dist. restrs. and SS energy: 9.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1287.480426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.480426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.326056 (E_RNA)
where:
Base-Base interactions energy: -905.394
where: short stacking energy: -354.049
Base-Backbone interact. energy: -0.241
local terms energy: -382.691198
where:
bonds (distance) C4'-P energy: -62.747
bonds (distance) P-C4' energy: -72.841
flat angles C4'-P-C4' energy: -83.419
flat angles P-C4'-P energy: -56.440
tors. eta vs tors. theta energy: -107.244
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: 2, replica: 1
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -1235.834593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.834593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.163999 (E_RNA)
where:
Base-Base interactions energy: -872.769
where: short stacking energy: -372.347
Base-Backbone interact. energy: -1.109
local terms energy: -362.285762
where:
bonds (distance) C4'-P energy: -55.060
bonds (distance) P-C4' energy: -66.822
flat angles C4'-P-C4' energy: -79.562
flat angles P-C4'-P energy: -55.225
tors. eta vs tors. theta energy: -105.618
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: 4
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -1220.556806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.556806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.884788 (E_RNA)
where:
Base-Base interactions energy: -852.611
where: short stacking energy: -352.610
Base-Backbone interact. energy: -1.079
local terms energy: -368.194652
where:
bonds (distance) C4'-P energy: -66.313
bonds (distance) P-C4' energy: -68.358
flat angles C4'-P-C4' energy: -76.160
flat angles P-C4'-P energy: -55.847
tors. eta vs tors. theta energy: -101.517
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -1121.804228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.804228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.584166 (E_RNA)
where:
Base-Base interactions energy: -809.792
where: short stacking energy: -322.726
Base-Backbone interact. energy: -0.356
local terms energy: -319.436744
where:
bonds (distance) C4'-P energy: -48.781
bonds (distance) P-C4' energy: -59.584
flat angles C4'-P-C4' energy: -67.042
flat angles P-C4'-P energy: -47.584
tors. eta vs tors. theta energy: -96.446
Dist. restrs. and SS energy: 7.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -1078.978204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.978204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.478829 (E_RNA)
where:
Base-Base interactions energy: -776.859
where: short stacking energy: -330.705
Base-Backbone interact. energy: -0.150
local terms energy: -302.469741
where:
bonds (distance) C4'-P energy: -49.681
bonds (distance) P-C4' energy: -55.406
flat angles C4'-P-C4' energy: -75.698
flat angles P-C4'-P energy: -32.678
tors. eta vs tors. theta energy: -89.007
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: 5
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -1066.074368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.074368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.612780 (E_RNA)
where:
Base-Base interactions energy: -755.397
where: short stacking energy: -284.440
Base-Backbone interact. energy: 0.696
local terms energy: -311.912033
where:
bonds (distance) C4'-P energy: -59.478
bonds (distance) P-C4' energy: -59.953
flat angles C4'-P-C4' energy: -60.232
flat angles P-C4'-P energy: -42.158
tors. eta vs tors. theta energy: -90.092
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: 6
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -966.226106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.226106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.709989 (E_RNA)
where:
Base-Base interactions energy: -682.270
where: short stacking energy: -272.885
Base-Backbone interact. energy: -1.598
local terms energy: -286.842504
where:
bonds (distance) C4'-P energy: -38.380
bonds (distance) P-C4' energy: -52.829
flat angles C4'-P-C4' energy: -62.890
flat angles P-C4'-P energy: -48.835
tors. eta vs tors. theta energy: -83.908
Dist. restrs. and SS energy: 4.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -839.172539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.172539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.438343 (E_RNA)
where:
Base-Base interactions energy: -602.334
where: short stacking energy: -226.532
Base-Backbone interact. energy: 1.245
local terms energy: -250.349308
where:
bonds (distance) C4'-P energy: -43.209
bonds (distance) P-C4' energy: -70.264
flat angles C4'-P-C4' energy: -55.037
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -59.494
Dist. restrs. and SS energy: 12.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1300.722270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.722270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.356100 (E_RNA)
where:
Base-Base interactions energy: -936.010
where: short stacking energy: -370.899
Base-Backbone interact. energy: -0.699
local terms energy: -364.646441
where:
bonds (distance) C4'-P energy: -66.456
bonds (distance) P-C4' energy: -65.164
flat angles C4'-P-C4' energy: -81.106
flat angles P-C4'-P energy: -47.789
tors. eta vs tors. theta energy: -104.132
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: 2, replica: 1
=====================================
Write number: 388
Temperature: 0.964286
Total energy: -1226.584395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.584395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.144481 (E_RNA)
where:
Base-Base interactions energy: -870.888
where: short stacking energy: -352.877
Base-Backbone interact. energy: -2.175
local terms energy: -354.081049
where:
bonds (distance) C4'-P energy: -58.787
bonds (distance) P-C4' energy: -56.042
flat angles C4'-P-C4' energy: -77.927
flat angles P-C4'-P energy: -56.775
tors. eta vs tors. theta energy: -104.550
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: 3, replica: 4
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -1194.976176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.976176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.762724 (E_RNA)
where:
Base-Base interactions energy: -853.533
where: short stacking energy: -360.888
Base-Backbone interact. energy: -1.259
local terms energy: -340.971343
where:
bonds (distance) C4'-P energy: -53.108
bonds (distance) P-C4' energy: -55.919
flat angles C4'-P-C4' energy: -69.001
flat angles P-C4'-P energy: -57.547
tors. eta vs tors. theta energy: -105.396
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: 8
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -1144.272814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.272814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.107308 (E_RNA)
where:
Base-Base interactions energy: -808.675
where: short stacking energy: -325.330
Base-Backbone interact. energy: -1.472
local terms energy: -339.960282
where:
bonds (distance) C4'-P energy: -62.218
bonds (distance) P-C4' energy: -67.255
flat angles C4'-P-C4' energy: -73.998
flat angles P-C4'-P energy: -39.501
tors. eta vs tors. theta energy: -96.988
Dist. restrs. and SS energy: 5.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -1075.137735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.137735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.962303 (E_RNA)
where:
Base-Base interactions energy: -774.831
where: short stacking energy: -321.913
Base-Backbone interact. energy: 0.564
local terms energy: -301.695677
where:
bonds (distance) C4'-P energy: -56.811
bonds (distance) P-C4' energy: -53.921
flat angles C4'-P-C4' energy: -63.518
flat angles P-C4'-P energy: -41.577
tors. eta vs tors. theta energy: -85.869
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: 6, replica: 5
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -1081.253695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.253695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.276338 (E_RNA)
where:
Base-Base interactions energy: -774.995
where: short stacking energy: -317.823
Base-Backbone interact. energy: -1.398
local terms energy: -305.883297
where:
bonds (distance) C4'-P energy: -51.425
bonds (distance) P-C4' energy: -54.189
flat angles C4'-P-C4' energy: -62.887
flat angles P-C4'-P energy: -48.652
tors. eta vs tors. theta energy: -88.730
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -946.356960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.356960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.155504 (E_RNA)
where:
Base-Base interactions energy: -653.889
where: short stacking energy: -263.851
Base-Backbone interact. energy: -2.443
local terms energy: -294.823804
where:
bonds (distance) C4'-P energy: -53.540
bonds (distance) P-C4' energy: -66.858
flat angles C4'-P-C4' energy: -54.737
flat angles P-C4'-P energy: -45.259
tors. eta vs tors. theta energy: -74.430
Dist. restrs. and SS energy: 4.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -829.250910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.250910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.512749 (E_RNA)
where:
Base-Base interactions energy: -588.338
where: short stacking energy: -224.591
Base-Backbone interact. energy: -0.236
local terms energy: -251.938813
where:
bonds (distance) C4'-P energy: -49.688
bonds (distance) P-C4' energy: -54.091
flat angles C4'-P-C4' energy: -55.315
flat angles P-C4'-P energy: -30.229
tors. eta vs tors. theta energy: -62.615
Dist. restrs. and SS energy: 11.262 (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: 7
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1287.565133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.565133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.794759 (E_RNA)
where:
Base-Base interactions energy: -914.013
where: short stacking energy: -358.481
Base-Backbone interact. energy: -1.941
local terms energy: -371.840929
where:
bonds (distance) C4'-P energy: -72.200
bonds (distance) P-C4' energy: -62.557
flat angles C4'-P-C4' energy: -77.096
flat angles P-C4'-P energy: -53.300
tors. eta vs tors. theta energy: -106.688
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: 2, replica: 1
=====================================
Write number: 389
Temperature: 0.964286
Total energy: -1238.151371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.151371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.930584 (E_RNA)
where:
Base-Base interactions energy: -872.057
where: short stacking energy: -348.298
Base-Backbone interact. energy: -0.879
local terms energy: -365.994995
where:
bonds (distance) C4'-P energy: -68.805
bonds (distance) P-C4' energy: -70.863
flat angles C4'-P-C4' energy: -76.368
flat angles P-C4'-P energy: -51.385
tors. eta vs tors. theta energy: -98.574
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: 3, replica: 4
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -1203.297348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.297348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.746222 (E_RNA)
where:
Base-Base interactions energy: -855.380
where: short stacking energy: -332.867
Base-Backbone interact. energy: -1.281
local terms energy: -347.084264
where:
bonds (distance) C4'-P energy: -64.969
bonds (distance) P-C4' energy: -58.736
flat angles C4'-P-C4' energy: -76.089
flat angles P-C4'-P energy: -49.060
tors. eta vs tors. theta energy: -98.230
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: 8
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -1178.140105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.140105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.664855 (E_RNA)
where:
Base-Base interactions energy: -832.717
where: short stacking energy: -344.889
Base-Backbone interact. energy: -2.397
local terms energy: -348.550816
where:
bonds (distance) C4'-P energy: -50.865
bonds (distance) P-C4' energy: -71.994
flat angles C4'-P-C4' energy: -70.867
flat angles P-C4'-P energy: -51.109
tors. eta vs tors. theta energy: -103.716
Dist. restrs. and SS energy: 5.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -1079.019601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.019601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.706305 (E_RNA)
where:
Base-Base interactions energy: -752.440
where: short stacking energy: -315.292
Base-Backbone interact. energy: -1.005
local terms energy: -328.262155
where:
bonds (distance) C4'-P energy: -51.714
bonds (distance) P-C4' energy: -56.984
flat angles C4'-P-C4' energy: -62.826
flat angles P-C4'-P energy: -55.597
tors. eta vs tors. theta energy: -101.141
Dist. restrs. and SS energy: 2.687 (S_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: 389
Temperature: 1.221429
Total energy: -1078.383940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.383940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.636738 (E_RNA)
where:
Base-Base interactions energy: -774.053
where: short stacking energy: -314.039
Base-Backbone interact. energy: 0.734
local terms energy: -306.317436
where:
bonds (distance) C4'-P energy: -50.133
bonds (distance) P-C4' energy: -58.093
flat angles C4'-P-C4' energy: -64.495
flat angles P-C4'-P energy: -41.463
tors. eta vs tors. theta energy: -92.133
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: 7, replica: 6
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -965.088810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.088810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.385259 (E_RNA)
where:
Base-Base interactions energy: -685.262
where: short stacking energy: -273.900
Base-Backbone interact. energy: -0.178
local terms energy: -281.944822
where:
bonds (distance) C4'-P energy: -44.246
bonds (distance) P-C4' energy: -55.883
flat angles C4'-P-C4' energy: -62.597
flat angles P-C4'-P energy: -40.822
tors. eta vs tors. theta energy: -78.397
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -800.815287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.815287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.457912 (E_RNA)
where:
Base-Base interactions energy: -566.139
where: short stacking energy: -234.486
Base-Backbone interact. energy: -0.109
local terms energy: -253.210139
where:
bonds (distance) C4'-P energy: -48.530
bonds (distance) P-C4' energy: -51.919
flat angles C4'-P-C4' energy: -54.991
flat angles P-C4'-P energy: -38.790
tors. eta vs tors. theta energy: -58.980
Dist. restrs. and SS energy: 18.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1245.032202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.032202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.928321 (E_RNA)
where:
Base-Base interactions energy: -881.806
where: short stacking energy: -351.263
Base-Backbone interact. energy: -0.163
local terms energy: -363.959371
where:
bonds (distance) C4'-P energy: -60.229
bonds (distance) P-C4' energy: -63.979
flat angles C4'-P-C4' energy: -79.387
flat angles P-C4'-P energy: -56.171
tors. eta vs tors. theta energy: -104.193
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: 2, replica: 7
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -1249.925062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.925062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.036009 (E_RNA)
where:
Base-Base interactions energy: -872.489
where: short stacking energy: -352.788
Base-Backbone interact. energy: -1.053
local terms energy: -377.493952
where:
bonds (distance) C4'-P energy: -68.652
bonds (distance) P-C4' energy: -71.093
flat angles C4'-P-C4' energy: -76.859
flat angles P-C4'-P energy: -56.985
tors. eta vs tors. theta energy: -103.905
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: 3, replica: 4
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -1193.469525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.469525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.599204 (E_RNA)
where:
Base-Base interactions energy: -851.891
where: short stacking energy: -343.117
Base-Backbone interact. energy: -0.688
local terms energy: -342.019418
where:
bonds (distance) C4'-P energy: -48.350
bonds (distance) P-C4' energy: -71.011
flat angles C4'-P-C4' energy: -68.633
flat angles P-C4'-P energy: -47.926
tors. eta vs tors. theta energy: -106.099
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -1150.840586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.840586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.796477 (E_RNA)
where:
Base-Base interactions energy: -850.203
where: short stacking energy: -330.877
Base-Backbone interact. energy: -0.937
local terms energy: -305.656172
where:
bonds (distance) C4'-P energy: -61.302
bonds (distance) P-C4' energy: -57.784
flat angles C4'-P-C4' energy: -53.957
flat angles P-C4'-P energy: -34.181
tors. eta vs tors. theta energy: -98.432
Dist. restrs. and SS energy: 5.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -1092.246892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.246892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.987596 (E_RNA)
where:
Base-Base interactions energy: -763.922
where: short stacking energy: -297.417
Base-Backbone interact. energy: -0.772
local terms energy: -328.293562
where:
bonds (distance) C4'-P energy: -61.280
bonds (distance) P-C4' energy: -63.330
flat angles C4'-P-C4' energy: -62.611
flat angles P-C4'-P energy: -48.806
tors. eta vs tors. theta energy: -92.267
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: 6, replica: 3
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -1055.918702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.918702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.264232 (E_RNA)
where:
Base-Base interactions energy: -746.082
where: short stacking energy: -312.107
Base-Backbone interact. energy: -0.742
local terms energy: -310.440379
where:
bonds (distance) C4'-P energy: -44.374
bonds (distance) P-C4' energy: -57.514
flat angles C4'-P-C4' energy: -67.450
flat angles P-C4'-P energy: -45.696
tors. eta vs tors. theta energy: -95.406
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -943.694265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.694265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.358018 (E_RNA)
where:
Base-Base interactions energy: -685.431
where: short stacking energy: -270.380
Base-Backbone interact. energy: -1.263
local terms energy: -264.663873
where:
bonds (distance) C4'-P energy: -56.543
bonds (distance) P-C4' energy: -51.942
flat angles C4'-P-C4' energy: -51.035
flat angles P-C4'-P energy: -38.767
tors. eta vs tors. theta energy: -66.377
Dist. restrs. and SS energy: 7.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -802.616109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.616109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.123616 (E_RNA)
where:
Base-Base interactions energy: -572.829
where: short stacking energy: -230.351
Base-Backbone interact. energy: -1.149
local terms energy: -237.145679
where:
bonds (distance) C4'-P energy: -58.394
bonds (distance) P-C4' energy: -51.994
flat angles C4'-P-C4' energy: -37.489
flat angles P-C4'-P energy: -32.233
tors. eta vs tors. theta energy: -57.036
Dist. restrs. and SS energy: 8.508 (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: 1
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1252.063698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.063698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.800070 (E_RNA)
where:
Base-Base interactions energy: -889.927
where: short stacking energy: -369.233
Base-Backbone interact. energy: 1.136
local terms energy: -364.008584
where:
bonds (distance) C4'-P energy: -56.151
bonds (distance) P-C4' energy: -60.176
flat angles C4'-P-C4' energy: -85.131
flat angles P-C4'-P energy: -59.785
tors. eta vs tors. theta energy: -102.765
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: 2, replica: 7
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -1271.348926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.348926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.264620 (E_RNA)
where:
Base-Base interactions energy: -895.036
where: short stacking energy: -357.942
Base-Backbone interact. energy: -1.614
local terms energy: -376.614155
where:
bonds (distance) C4'-P energy: -73.209
bonds (distance) P-C4' energy: -65.706
flat angles C4'-P-C4' energy: -82.294
flat angles P-C4'-P energy: -54.719
tors. eta vs tors. theta energy: -100.685
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -1195.899810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.899810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.068869 (E_RNA)
where:
Base-Base interactions energy: -861.992
where: short stacking energy: -346.309
Base-Backbone interact. energy: -0.632
local terms energy: -335.444681
where:
bonds (distance) C4'-P energy: -63.614
bonds (distance) P-C4' energy: -48.765
flat angles C4'-P-C4' energy: -76.769
flat angles P-C4'-P energy: -51.360
tors. eta vs tors. theta energy: -94.936
Dist. restrs. and SS energy: 2.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -1165.574961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.574961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.252324 (E_RNA)
where:
Base-Base interactions energy: -831.050
where: short stacking energy: -341.052
Base-Backbone interact. energy: 0.330
local terms energy: -339.531414
where:
bonds (distance) C4'-P energy: -57.379
bonds (distance) P-C4' energy: -61.567
flat angles C4'-P-C4' energy: -73.424
flat angles P-C4'-P energy: -49.201
tors. eta vs tors. theta energy: -97.960
Dist. restrs. and SS energy: 4.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -1088.803737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.803737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.083306 (E_RNA)
where:
Base-Base interactions energy: -773.253
where: short stacking energy: -319.307
Base-Backbone interact. energy: 0.984
local terms energy: -317.814960
where:
bonds (distance) C4'-P energy: -55.482
bonds (distance) P-C4' energy: -59.691
flat angles C4'-P-C4' energy: -70.504
flat angles P-C4'-P energy: -38.344
tors. eta vs tors. theta energy: -93.793
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -1040.061464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.061464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.164724 (E_RNA)
where:
Base-Base interactions energy: -734.263
where: short stacking energy: -296.295
Base-Backbone interact. energy: -0.849
local terms energy: -306.052857
where:
bonds (distance) C4'-P energy: -51.362
bonds (distance) P-C4' energy: -51.829
flat angles C4'-P-C4' energy: -66.180
flat angles P-C4'-P energy: -49.555
tors. eta vs tors. theta energy: -87.127
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: 7, replica: 6
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -951.214543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.214543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.399262 (E_RNA)
where:
Base-Base interactions energy: -669.132
where: short stacking energy: -273.174
Base-Backbone interact. energy: -0.014
local terms energy: -285.252605
where:
bonds (distance) C4'-P energy: -62.297
bonds (distance) P-C4' energy: -46.571
flat angles C4'-P-C4' energy: -68.628
flat angles P-C4'-P energy: -34.667
tors. eta vs tors. theta energy: -73.089
Dist. restrs. and SS energy: 3.185 (S_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: 1.350000
Total energy: -805.941995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.941995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.116764 (E_RNA)
where:
Base-Base interactions energy: -579.235
where: short stacking energy: -233.554
Base-Backbone interact. energy: 1.728
local terms energy: -238.609734
where:
bonds (distance) C4'-P energy: -54.477
bonds (distance) P-C4' energy: -54.645
flat angles C4'-P-C4' energy: -49.994
flat angles P-C4'-P energy: -23.740
tors. eta vs tors. theta energy: -55.755
Dist. restrs. and SS energy: 10.175 (S_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: 392
Temperature: 0.900000
Total energy: -1291.502211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.502211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.008262 (E_RNA)
where:
Base-Base interactions energy: -934.009
where: short stacking energy: -368.579
Base-Backbone interact. energy: -0.238
local terms energy: -357.761276
where:
bonds (distance) C4'-P energy: -65.612
bonds (distance) P-C4' energy: -56.908
flat angles C4'-P-C4' energy: -72.926
flat angles P-C4'-P energy: -58.543
tors. eta vs tors. theta energy: -103.772
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: 2, replica: 1
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -1269.198228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.198228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.757715 (E_RNA)
where:
Base-Base interactions energy: -890.358
where: short stacking energy: -357.969
Base-Backbone interact. energy: -0.902
local terms energy: -378.497800
where:
bonds (distance) C4'-P energy: -73.946
bonds (distance) P-C4' energy: -70.070
flat angles C4'-P-C4' energy: -79.632
flat angles P-C4'-P energy: -49.792
tors. eta vs tors. theta energy: -105.058
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: 4
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -1170.367389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.367389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.026712 (E_RNA)
where:
Base-Base interactions energy: -823.098
where: short stacking energy: -313.869
Base-Backbone interact. energy: -1.626
local terms energy: -347.302748
where:
bonds (distance) C4'-P energy: -66.510
bonds (distance) P-C4' energy: -63.729
flat angles C4'-P-C4' energy: -70.980
flat angles P-C4'-P energy: -51.637
tors. eta vs tors. theta energy: -94.446
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -1154.891512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.891512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.457181 (E_RNA)
where:
Base-Base interactions energy: -825.245
where: short stacking energy: -323.071
Base-Backbone interact. energy: 0.312
local terms energy: -336.524426
where:
bonds (distance) C4'-P energy: -54.383
bonds (distance) P-C4' energy: -62.249
flat angles C4'-P-C4' energy: -72.266
flat angles P-C4'-P energy: -54.900
tors. eta vs tors. theta energy: -92.727
Dist. restrs. and SS energy: 6.566 (S_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: 392
Temperature: 1.157143
Total energy: -1094.880472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.880472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.326350 (E_RNA)
where:
Base-Base interactions energy: -772.153
where: short stacking energy: -303.696
Base-Backbone interact. energy: -2.091
local terms energy: -322.082452
where:
bonds (distance) C4'-P energy: -68.223
bonds (distance) P-C4' energy: -55.052
flat angles C4'-P-C4' energy: -65.959
flat angles P-C4'-P energy: -42.936
tors. eta vs tors. theta energy: -89.911
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -1077.913933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.913933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.314214 (E_RNA)
where:
Base-Base interactions energy: -789.597
where: short stacking energy: -312.456
Base-Backbone interact. energy: 2.059
local terms energy: -291.776947
where:
bonds (distance) C4'-P energy: -47.126
bonds (distance) P-C4' energy: -54.753
flat angles C4'-P-C4' energy: -57.898
flat angles P-C4'-P energy: -47.110
tors. eta vs tors. theta energy: -84.890
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -952.000844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.000844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.388000 (E_RNA)
where:
Base-Base interactions energy: -680.164
where: short stacking energy: -271.443
Base-Backbone interact. energy: -0.250
local terms energy: -274.974083
where:
bonds (distance) C4'-P energy: -57.829
bonds (distance) P-C4' energy: -51.571
flat angles C4'-P-C4' energy: -61.895
flat angles P-C4'-P energy: -36.831
tors. eta vs tors. theta energy: -66.848
Dist. restrs. and SS energy: 3.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -792.261345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.261345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.159009 (E_RNA)
where:
Base-Base interactions energy: -566.851
where: short stacking energy: -245.522
Base-Backbone interact. energy: -0.960
local terms energy: -241.347674
where:
bonds (distance) C4'-P energy: -40.692
bonds (distance) P-C4' energy: -48.686
flat angles C4'-P-C4' energy: -55.410
flat angles P-C4'-P energy: -33.461
tors. eta vs tors. theta energy: -63.098
Dist. restrs. and SS energy: 16.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -1288.153968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.153968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.658453 (E_RNA)
where:
Base-Base interactions energy: -921.473
where: short stacking energy: -356.388
Base-Backbone interact. energy: -1.480
local terms energy: -365.706153
where:
bonds (distance) C4'-P energy: -68.386
bonds (distance) P-C4' energy: -62.808
flat angles C4'-P-C4' energy: -77.435
flat angles P-C4'-P energy: -56.885
tors. eta vs tors. theta energy: -100.193
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: 2, replica: 1
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -1243.993616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.993616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.774801 (E_RNA)
where:
Base-Base interactions energy: -886.066
where: short stacking energy: -351.799
Base-Backbone interact. energy: -0.956
local terms energy: -357.752541
where:
bonds (distance) C4'-P energy: -63.260
bonds (distance) P-C4' energy: -61.528
flat angles C4'-P-C4' energy: -77.973
flat angles P-C4'-P energy: -50.281
tors. eta vs tors. theta energy: -104.710
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: 3, replica: 4
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -1215.876615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.876615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.414117 (E_RNA)
where:
Base-Base interactions energy: -863.089
where: short stacking energy: -347.895
Base-Backbone interact. energy: 0.813
local terms energy: -354.138102
where:
bonds (distance) C4'-P energy: -64.315
bonds (distance) P-C4' energy: -64.713
flat angles C4'-P-C4' energy: -77.119
flat angles P-C4'-P energy: -52.320
tors. eta vs tors. theta energy: -95.671
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: 5
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -1146.231387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.231387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.280414 (E_RNA)
where:
Base-Base interactions energy: -823.450
where: short stacking energy: -331.870
Base-Backbone interact. energy: -0.811
local terms energy: -323.019395
where:
bonds (distance) C4'-P energy: -58.617
bonds (distance) P-C4' energy: -70.820
flat angles C4'-P-C4' energy: -61.897
flat angles P-C4'-P energy: -34.841
tors. eta vs tors. theta energy: -96.843
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: 5, replica: 8
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -1134.725375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.725375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.295196 (E_RNA)
where:
Base-Base interactions energy: -806.394
where: short stacking energy: -312.565
Base-Backbone interact. energy: -1.843
local terms energy: -335.057653
where:
bonds (distance) C4'-P energy: -66.881
bonds (distance) P-C4' energy: -67.491
flat angles C4'-P-C4' energy: -59.425
flat angles P-C4'-P energy: -49.452
tors. eta vs tors. theta energy: -91.808
Dist. restrs. and SS energy: 8.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -1069.080719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.080719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.038007 (E_RNA)
where:
Base-Base interactions energy: -770.617
where: short stacking energy: -315.203
Base-Backbone interact. energy: -0.295
local terms energy: -299.126632
where:
bonds (distance) C4'-P energy: -56.045
bonds (distance) P-C4' energy: -54.575
flat angles C4'-P-C4' energy: -63.617
flat angles P-C4'-P energy: -38.201
tors. eta vs tors. theta energy: -86.689
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -948.758837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.758837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.204243 (E_RNA)
where:
Base-Base interactions energy: -704.249
where: short stacking energy: -274.009
Base-Backbone interact. energy: 2.879
local terms energy: -252.834007
where:
bonds (distance) C4'-P energy: -41.496
bonds (distance) P-C4' energy: -44.908
flat angles C4'-P-C4' energy: -57.719
flat angles P-C4'-P energy: -36.258
tors. eta vs tors. theta energy: -72.453
Dist. restrs. and SS energy: 5.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -788.031293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.031293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.205144 (E_RNA)
where:
Base-Base interactions energy: -570.127
where: short stacking energy: -238.761
Base-Backbone interact. energy: -0.297
local terms energy: -235.780709
where:
bonds (distance) C4'-P energy: -48.036
bonds (distance) P-C4' energy: -64.623
flat angles C4'-P-C4' energy: -56.322
flat angles P-C4'-P energy: -20.104
tors. eta vs tors. theta energy: -46.695
Dist. restrs. and SS energy: 18.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1266.376817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.376817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.219862 (E_RNA)
where:
Base-Base interactions energy: -894.861
where: short stacking energy: -366.733
Base-Backbone interact. energy: -1.124
local terms energy: -371.234415
where:
bonds (distance) C4'-P energy: -63.529
bonds (distance) P-C4' energy: -66.028
flat angles C4'-P-C4' energy: -78.320
flat angles P-C4'-P energy: -59.985
tors. eta vs tors. theta energy: -103.372
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: 2, replica: 1
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -1242.882014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.882014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.915294 (E_RNA)
where:
Base-Base interactions energy: -880.548
where: short stacking energy: -350.605
Base-Backbone interact. energy: -0.205
local terms energy: -363.162861
where:
bonds (distance) C4'-P energy: -63.116
bonds (distance) P-C4' energy: -70.270
flat angles C4'-P-C4' energy: -77.662
flat angles P-C4'-P energy: -41.912
tors. eta vs tors. theta energy: -110.203
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: 3, replica: 5
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -1158.660889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.660889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.473021 (E_RNA)
where:
Base-Base interactions energy: -811.676
where: short stacking energy: -338.183
Base-Backbone interact. energy: -1.856
local terms energy: -345.941438
where:
bonds (distance) C4'-P energy: -63.370
bonds (distance) P-C4' energy: -63.495
flat angles C4'-P-C4' energy: -78.790
flat angles P-C4'-P energy: -41.826
tors. eta vs tors. theta energy: -98.460
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: 4, replica: 4
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -1155.200932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.200932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.302474 (E_RNA)
where:
Base-Base interactions energy: -833.207
where: short stacking energy: -335.064
Base-Backbone interact. energy: -1.785
local terms energy: -321.310607
where:
bonds (distance) C4'-P energy: -56.087
bonds (distance) P-C4' energy: -59.133
flat angles C4'-P-C4' energy: -71.473
flat angles P-C4'-P energy: -43.779
tors. eta vs tors. theta energy: -90.839
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: 5, replica: 8
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -1094.475561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.475561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.678783 (E_RNA)
where:
Base-Base interactions energy: -783.139
where: short stacking energy: -308.040
Base-Backbone interact. energy: 5.600
local terms energy: -322.139483
where:
bonds (distance) C4'-P energy: -56.025
bonds (distance) P-C4' energy: -53.667
flat angles C4'-P-C4' energy: -68.128
flat angles P-C4'-P energy: -53.329
tors. eta vs tors. theta energy: -90.991
Dist. restrs. and SS energy: 5.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -1049.343063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.343063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.094749 (E_RNA)
where:
Base-Base interactions energy: -754.043
where: short stacking energy: -324.407
Base-Backbone interact. energy: -0.833
local terms energy: -296.218282
where:
bonds (distance) C4'-P energy: -51.489
bonds (distance) P-C4' energy: -61.673
flat angles C4'-P-C4' energy: -60.618
flat angles P-C4'-P energy: -27.755
tors. eta vs tors. theta energy: -94.684
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -950.131118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.131118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.454183 (E_RNA)
where:
Base-Base interactions energy: -677.837
where: short stacking energy: -274.256
Base-Backbone interact. energy: 3.730
local terms energy: -281.347707
where:
bonds (distance) C4'-P energy: -56.935
bonds (distance) P-C4' energy: -55.579
flat angles C4'-P-C4' energy: -56.534
flat angles P-C4'-P energy: -42.194
tors. eta vs tors. theta energy: -70.106
Dist. restrs. and SS energy: 5.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -796.427561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.427561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.697434 (E_RNA)
where:
Base-Base interactions energy: -544.101
where: short stacking energy: -226.658
Base-Backbone interact. energy: 1.577
local terms energy: -268.172785
where:
bonds (distance) C4'-P energy: -37.829
bonds (distance) P-C4' energy: -68.824
flat angles C4'-P-C4' energy: -61.991
flat angles P-C4'-P energy: -37.619
tors. eta vs tors. theta energy: -61.910
Dist. restrs. and SS energy: 14.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1305.777828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.777828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.512119 (E_RNA)
where:
Base-Base interactions energy: -935.078
where: short stacking energy: -373.537
Base-Backbone interact. energy: -1.375
local terms energy: -370.059437
where:
bonds (distance) C4'-P energy: -68.170
bonds (distance) P-C4' energy: -60.213
flat angles C4'-P-C4' energy: -75.558
flat angles P-C4'-P energy: -60.840
tors. eta vs tors. theta energy: -105.278
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: 2, replica: 1
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -1257.940522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.940522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.351955 (E_RNA)
where:
Base-Base interactions energy: -902.986
where: short stacking energy: -360.503
Base-Backbone interact. energy: -0.665
local terms energy: -354.700927
where:
bonds (distance) C4'-P energy: -48.325
bonds (distance) P-C4' energy: -69.852
flat angles C4'-P-C4' energy: -69.700
flat angles P-C4'-P energy: -59.923
tors. eta vs tors. theta energy: -106.901
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: 5
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -1142.448168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.448168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.266495 (E_RNA)
where:
Base-Base interactions energy: -813.684
where: short stacking energy: -334.688
Base-Backbone interact. energy: 0.910
local terms energy: -330.492482
where:
bonds (distance) C4'-P energy: -57.011
bonds (distance) P-C4' energy: -45.868
flat angles C4'-P-C4' energy: -68.301
flat angles P-C4'-P energy: -60.063
tors. eta vs tors. theta energy: -99.250
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: 4, replica: 4
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -1170.190568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.190568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.496362 (E_RNA)
where:
Base-Base interactions energy: -842.849
where: short stacking energy: -330.381
Base-Backbone interact. energy: -0.549
local terms energy: -327.098184
where:
bonds (distance) C4'-P energy: -52.766
bonds (distance) P-C4' energy: -60.544
flat angles C4'-P-C4' energy: -76.663
flat angles P-C4'-P energy: -44.428
tors. eta vs tors. theta energy: -92.697
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: 8
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -1099.738608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.738608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.975989 (E_RNA)
where:
Base-Base interactions energy: -786.511
where: short stacking energy: -307.823
Base-Backbone interact. energy: -1.168
local terms energy: -325.297122
where:
bonds (distance) C4'-P energy: -60.147
bonds (distance) P-C4' energy: -57.914
flat angles C4'-P-C4' energy: -66.685
flat angles P-C4'-P energy: -49.437
tors. eta vs tors. theta energy: -91.113
Dist. restrs. and SS energy: 13.237 (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: 3
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -1043.000803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.000803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.552007 (E_RNA)
where:
Base-Base interactions energy: -735.629
where: short stacking energy: -300.881
Base-Backbone interact. energy: 0.481
local terms energy: -309.403267
where:
bonds (distance) C4'-P energy: -46.437
bonds (distance) P-C4' energy: -62.593
flat angles C4'-P-C4' energy: -73.853
flat angles P-C4'-P energy: -39.108
tors. eta vs tors. theta energy: -87.412
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -959.123121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.123121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.605209 (E_RNA)
where:
Base-Base interactions energy: -678.794
where: short stacking energy: -278.362
Base-Backbone interact. energy: -0.735
local terms energy: -284.076084
where:
bonds (distance) C4'-P energy: -56.591
bonds (distance) P-C4' energy: -43.319
flat angles C4'-P-C4' energy: -70.689
flat angles P-C4'-P energy: -39.026
tors. eta vs tors. theta energy: -74.452
Dist. restrs. and SS energy: 4.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -845.276858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.276858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.579132 (E_RNA)
where:
Base-Base interactions energy: -601.400
where: short stacking energy: -244.690
Base-Backbone interact. energy: -0.295
local terms energy: -260.884389
where:
bonds (distance) C4'-P energy: -52.123
bonds (distance) P-C4' energy: -61.396
flat angles C4'-P-C4' energy: -55.021
flat angles P-C4'-P energy: -35.510
tors. eta vs tors. theta energy: -56.834
Dist. restrs. and SS energy: 17.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1303.191313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.191313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.146222 (E_RNA)
where:
Base-Base interactions energy: -935.161
where: short stacking energy: -376.066
Base-Backbone interact. energy: -0.093
local terms energy: -368.892041
where:
bonds (distance) C4'-P energy: -62.650
bonds (distance) P-C4' energy: -70.229
flat angles C4'-P-C4' energy: -73.667
flat angles P-C4'-P energy: -55.315
tors. eta vs tors. theta energy: -107.031
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -1226.561703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.561703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.021374 (E_RNA)
where:
Base-Base interactions energy: -884.966
where: short stacking energy: -347.559
Base-Backbone interact. energy: -2.015
local terms energy: -340.040154
where:
bonds (distance) C4'-P energy: -61.290
bonds (distance) P-C4' energy: -66.803
flat angles C4'-P-C4' energy: -77.069
flat angles P-C4'-P energy: -44.151
tors. eta vs tors. theta energy: -90.728
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: 4
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -1187.811788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.811788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.518740 (E_RNA)
where:
Base-Base interactions energy: -849.710
where: short stacking energy: -326.914
Base-Backbone interact. energy: 0.215
local terms energy: -339.023496
where:
bonds (distance) C4'-P energy: -52.151
bonds (distance) P-C4' energy: -62.185
flat angles C4'-P-C4' energy: -71.387
flat angles P-C4'-P energy: -55.378
tors. eta vs tors. theta energy: -97.922
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: 4, replica: 5
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -1167.832058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.832058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.413523 (E_RNA)
where:
Base-Base interactions energy: -815.620
where: short stacking energy: -321.646
Base-Backbone interact. energy: 1.277
local terms energy: -354.070474
where:
bonds (distance) C4'-P energy: -65.003
bonds (distance) P-C4' energy: -68.364
flat angles C4'-P-C4' energy: -74.681
flat angles P-C4'-P energy: -50.398
tors. eta vs tors. theta energy: -95.624
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: 8
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -1068.843123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.843123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.579006 (E_RNA)
where:
Base-Base interactions energy: -754.523
where: short stacking energy: -314.838
Base-Backbone interact. energy: 1.135
local terms energy: -328.191042
where:
bonds (distance) C4'-P energy: -53.472
bonds (distance) P-C4' energy: -58.314
flat angles C4'-P-C4' energy: -74.253
flat angles P-C4'-P energy: -51.795
tors. eta vs tors. theta energy: -90.357
Dist. restrs. and SS energy: 12.736 (S_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: 396
Temperature: 1.221429
Total energy: -1025.293306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.293306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.558399 (E_RNA)
where:
Base-Base interactions energy: -725.099
where: short stacking energy: -291.049
Base-Backbone interact. energy: -1.707
local terms energy: -300.752538
where:
bonds (distance) C4'-P energy: -46.647
bonds (distance) P-C4' energy: -59.652
flat angles C4'-P-C4' energy: -71.615
flat angles P-C4'-P energy: -34.772
tors. eta vs tors. theta energy: -88.067
Dist. restrs. and SS energy: 2.265 (S_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: 396
Temperature: 1.285714
Total energy: -947.974286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.974286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.860166 (E_RNA)
where:
Base-Base interactions energy: -649.550
where: short stacking energy: -259.162
Base-Backbone interact. energy: 0.913
local terms energy: -304.223220
where:
bonds (distance) C4'-P energy: -66.389
bonds (distance) P-C4' energy: -67.181
flat angles C4'-P-C4' energy: -58.825
flat angles P-C4'-P energy: -35.441
tors. eta vs tors. theta energy: -76.387
Dist. restrs. and SS energy: 4.886 (S_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: 396
Temperature: 1.350000
Total energy: -837.247800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.247800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.569746 (E_RNA)
where:
Base-Base interactions energy: -588.646
where: short stacking energy: -231.635
Base-Backbone interact. energy: 1.729
local terms energy: -261.653261
where:
bonds (distance) C4'-P energy: -66.048
bonds (distance) P-C4' energy: -55.456
flat angles C4'-P-C4' energy: -59.611
flat angles P-C4'-P energy: -29.294
tors. eta vs tors. theta energy: -51.244
Dist. restrs. and SS energy: 11.322 (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: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1308.211603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.211603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.857434 (E_RNA)
where:
Base-Base interactions energy: -928.408
where: short stacking energy: -371.596
Base-Backbone interact. energy: -1.550
local terms energy: -378.899172
where:
bonds (distance) C4'-P energy: -66.205
bonds (distance) P-C4' energy: -70.100
flat angles C4'-P-C4' energy: -80.341
flat angles P-C4'-P energy: -53.602
tors. eta vs tors. theta energy: -108.651
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: 1
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -1259.653345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.653345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.548475 (E_RNA)
where:
Base-Base interactions energy: -890.075
where: short stacking energy: -359.151
Base-Backbone interact. energy: -1.269
local terms energy: -369.204757
where:
bonds (distance) C4'-P energy: -68.984
bonds (distance) P-C4' energy: -65.753
flat angles C4'-P-C4' energy: -79.209
flat angles P-C4'-P energy: -52.815
tors. eta vs tors. theta energy: -102.444
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -1191.229064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.229064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.182578 (E_RNA)
where:
Base-Base interactions energy: -829.530
where: short stacking energy: -343.208
Base-Backbone interact. energy: -0.970
local terms energy: -361.682634
where:
bonds (distance) C4'-P energy: -67.486
bonds (distance) P-C4' energy: -69.867
flat angles C4'-P-C4' energy: -79.360
flat angles P-C4'-P energy: -51.070
tors. eta vs tors. theta energy: -93.899
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -1144.638942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.638942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.886758 (E_RNA)
where:
Base-Base interactions energy: -801.794
where: short stacking energy: -323.013
Base-Backbone interact. energy: -1.838
local terms energy: -342.255406
where:
bonds (distance) C4'-P energy: -57.756
bonds (distance) P-C4' energy: -61.309
flat angles C4'-P-C4' energy: -77.756
flat angles P-C4'-P energy: -49.686
tors. eta vs tors. theta energy: -95.749
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -1099.201975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.201975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.125302 (E_RNA)
where:
Base-Base interactions energy: -789.299
where: short stacking energy: -315.796
Base-Backbone interact. energy: -0.072
local terms energy: -319.754390
where:
bonds (distance) C4'-P energy: -55.122
bonds (distance) P-C4' energy: -53.656
flat angles C4'-P-C4' energy: -73.450
flat angles P-C4'-P energy: -42.244
tors. eta vs tors. theta energy: -95.282
Dist. restrs. and SS energy: 9.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -978.144182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.144182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.849201 (E_RNA)
where:
Base-Base interactions energy: -711.041
where: short stacking energy: -291.091
Base-Backbone interact. energy: 0.649
local terms energy: -270.457719
where:
bonds (distance) C4'-P energy: -56.237
bonds (distance) P-C4' energy: -62.944
flat angles C4'-P-C4' energy: -62.294
flat angles P-C4'-P energy: -23.090
tors. eta vs tors. theta energy: -65.892
Dist. restrs. and SS energy: 2.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -1015.894677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.894677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.414838 (E_RNA)
where:
Base-Base interactions energy: -733.338
where: short stacking energy: -302.147
Base-Backbone interact. energy: -1.131
local terms energy: -281.946352
where:
bonds (distance) C4'-P energy: -42.184
bonds (distance) P-C4' energy: -45.149
flat angles C4'-P-C4' energy: -72.511
flat angles P-C4'-P energy: -37.020
tors. eta vs tors. theta energy: -85.082
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: 2
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -841.747076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.747076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.896275 (E_RNA)
where:
Base-Base interactions energy: -592.803
where: short stacking energy: -238.554
Base-Backbone interact. energy: -0.078
local terms energy: -256.015117
where:
bonds (distance) C4'-P energy: -41.183
bonds (distance) P-C4' energy: -61.689
flat angles C4'-P-C4' energy: -59.141
flat angles P-C4'-P energy: -36.096
tors. eta vs tors. theta energy: -57.906
Dist. restrs. and SS energy: 7.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1303.748838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.748838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.133874 (E_RNA)
where:
Base-Base interactions energy: -925.158
where: short stacking energy: -369.231
Base-Backbone interact. energy: 0.468
local terms energy: -379.444001
where:
bonds (distance) C4'-P energy: -69.824
bonds (distance) P-C4' energy: -69.834
flat angles C4'-P-C4' energy: -82.232
flat angles P-C4'-P energy: -50.738
tors. eta vs tors. theta energy: -106.816
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: 1
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -1251.517341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.517341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.216251 (E_RNA)
where:
Base-Base interactions energy: -886.255
where: short stacking energy: -354.049
Base-Backbone interact. energy: 0.354
local terms energy: -366.315189
where:
bonds (distance) C4'-P energy: -58.933
bonds (distance) P-C4' energy: -72.067
flat angles C4'-P-C4' energy: -77.331
flat angles P-C4'-P energy: -53.899
tors. eta vs tors. theta energy: -104.085
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: 3, replica: 4
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -1191.463836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.463836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.069768 (E_RNA)
where:
Base-Base interactions energy: -839.076
where: short stacking energy: -345.505
Base-Backbone interact. energy: -1.225
local terms energy: -351.768445
where:
bonds (distance) C4'-P energy: -63.349
bonds (distance) P-C4' energy: -68.658
flat angles C4'-P-C4' energy: -73.389
flat angles P-C4'-P energy: -53.131
tors. eta vs tors. theta energy: -93.242
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: 4, replica: 5
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -1139.018495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.018495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.805917 (E_RNA)
where:
Base-Base interactions energy: -811.739
where: short stacking energy: -334.860
Base-Backbone interact. energy: -0.778
local terms energy: -327.288583
where:
bonds (distance) C4'-P energy: -58.116
bonds (distance) P-C4' energy: -67.436
flat angles C4'-P-C4' energy: -68.140
flat angles P-C4'-P energy: -35.021
tors. eta vs tors. theta energy: -98.575
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: 5, replica: 8
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -1094.217695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.217695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.227063 (E_RNA)
where:
Base-Base interactions energy: -779.775
where: short stacking energy: -321.365
Base-Backbone interact. energy: 0.656
local terms energy: -325.108520
where:
bonds (distance) C4'-P energy: -53.658
bonds (distance) P-C4' energy: -57.209
flat angles C4'-P-C4' energy: -72.451
flat angles P-C4'-P energy: -48.049
tors. eta vs tors. theta energy: -93.742
Dist. restrs. and SS energy: 10.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -983.911465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.911465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.117565 (E_RNA)
where:
Base-Base interactions energy: -702.775
where: short stacking energy: -273.924
Base-Backbone interact. energy: -0.031
local terms energy: -282.311692
where:
bonds (distance) C4'-P energy: -54.315
bonds (distance) P-C4' energy: -56.294
flat angles C4'-P-C4' energy: -56.154
flat angles P-C4'-P energy: -45.611
tors. eta vs tors. theta energy: -69.939
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: 7, replica: 3
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -980.030582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.030582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.886227 (E_RNA)
where:
Base-Base interactions energy: -698.551
where: short stacking energy: -286.851
Base-Backbone interact. energy: -1.730
local terms energy: -280.605411
where:
bonds (distance) C4'-P energy: -49.270
bonds (distance) P-C4' energy: -47.668
flat angles C4'-P-C4' energy: -56.720
flat angles P-C4'-P energy: -45.867
tors. eta vs tors. theta energy: -81.080
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: 8, replica: 2
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -841.829958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.829958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.149865 (E_RNA)
where:
Base-Base interactions energy: -585.278
where: short stacking energy: -227.624
Base-Backbone interact. energy: -0.517
local terms energy: -264.354831
where:
bonds (distance) C4'-P energy: -44.305
bonds (distance) P-C4' energy: -56.837
flat angles C4'-P-C4' energy: -72.375
flat angles P-C4'-P energy: -28.732
tors. eta vs tors. theta energy: -62.106
Dist. restrs. and SS energy: 8.320 (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: 7
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1296.283806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.283806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.655056 (E_RNA)
where:
Base-Base interactions energy: -923.132
where: short stacking energy: -376.281
Base-Backbone interact. energy: -0.357
local terms energy: -373.166646
where:
bonds (distance) C4'-P energy: -63.546
bonds (distance) P-C4' energy: -64.558
flat angles C4'-P-C4' energy: -80.642
flat angles P-C4'-P energy: -57.156
tors. eta vs tors. theta energy: -107.265
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: 1
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -1251.837728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.837728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.692935 (E_RNA)
where:
Base-Base interactions energy: -899.830
where: short stacking energy: -357.058
Base-Backbone interact. energy: 1.238
local terms energy: -354.100800
where:
bonds (distance) C4'-P energy: -64.394
bonds (distance) P-C4' energy: -52.530
flat angles C4'-P-C4' energy: -76.475
flat angles P-C4'-P energy: -58.431
tors. eta vs tors. theta energy: -102.270
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -1192.733272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.733272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.673565 (E_RNA)
where:
Base-Base interactions energy: -846.864
where: short stacking energy: -345.352
Base-Backbone interact. energy: -0.662
local terms energy: -346.147740
where:
bonds (distance) C4'-P energy: -55.583
bonds (distance) P-C4' energy: -57.107
flat angles C4'-P-C4' energy: -75.151
flat angles P-C4'-P energy: -52.057
tors. eta vs tors. theta energy: -106.250
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -1172.165508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.165508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.696756 (E_RNA)
where:
Base-Base interactions energy: -843.008
where: short stacking energy: -336.783
Base-Backbone interact. energy: 0.173
local terms energy: -329.861487
where:
bonds (distance) C4'-P energy: -57.468
bonds (distance) P-C4' energy: -61.168
flat angles C4'-P-C4' energy: -70.713
flat angles P-C4'-P energy: -48.183
tors. eta vs tors. theta energy: -92.329
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: 5, replica: 8
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -1096.038508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.038508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.059167 (E_RNA)
where:
Base-Base interactions energy: -781.267
where: short stacking energy: -302.436
Base-Backbone interact. energy: -1.122
local terms energy: -324.670010
where:
bonds (distance) C4'-P energy: -59.607
bonds (distance) P-C4' energy: -61.040
flat angles C4'-P-C4' energy: -69.907
flat angles P-C4'-P energy: -46.072
tors. eta vs tors. theta energy: -88.044
Dist. restrs. and SS energy: 11.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -1008.277654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.277654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.287990 (E_RNA)
where:
Base-Base interactions energy: -712.250
where: short stacking energy: -281.107
Base-Backbone interact. energy: -0.503
local terms energy: -296.534882
where:
bonds (distance) C4'-P energy: -61.941
bonds (distance) P-C4' energy: -60.259
flat angles C4'-P-C4' energy: -70.390
flat angles P-C4'-P energy: -34.190
tors. eta vs tors. theta energy: -69.755
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: 7, replica: 6
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -984.432650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.432650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.077125 (E_RNA)
where:
Base-Base interactions energy: -703.010
where: short stacking energy: -284.369
Base-Backbone interact. energy: 1.228
local terms energy: -286.295161
where:
bonds (distance) C4'-P energy: -64.241
bonds (distance) P-C4' energy: -40.644
flat angles C4'-P-C4' energy: -60.017
flat angles P-C4'-P energy: -46.334
tors. eta vs tors. theta energy: -75.059
Dist. restrs. and SS energy: 3.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -802.306835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.306835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.190572 (E_RNA)
where:
Base-Base interactions energy: -554.071
where: short stacking energy: -229.835
Base-Backbone interact. energy: -0.726
local terms energy: -256.393868
where:
bonds (distance) C4'-P energy: -47.888
bonds (distance) P-C4' energy: -62.667
flat angles C4'-P-C4' energy: -49.794
flat angles P-C4'-P energy: -41.576
tors. eta vs tors. theta energy: -54.468
Dist. restrs. and SS energy: 8.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -1305.858645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.858645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.256251 (E_RNA)
where:
Base-Base interactions energy: -917.082
where: short stacking energy: -373.514
Base-Backbone interact. energy: -0.105
local terms energy: -389.068764
where:
bonds (distance) C4'-P energy: -72.167
bonds (distance) P-C4' energy: -73.363
flat angles C4'-P-C4' energy: -74.697
flat angles P-C4'-P energy: -61.470
tors. eta vs tors. theta energy: -107.371
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: 2, replica: 1
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -1270.848033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.848033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.291971 (E_RNA)
where:
Base-Base interactions energy: -905.828
where: short stacking energy: -356.945
Base-Backbone interact. energy: 0.028
local terms energy: -365.491188
where:
bonds (distance) C4'-P energy: -68.705
bonds (distance) P-C4' energy: -65.613
flat angles C4'-P-C4' energy: -80.584
flat angles P-C4'-P energy: -44.148
tors. eta vs tors. theta energy: -106.441
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: 5
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -1187.435623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.435623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.590141 (E_RNA)
where:
Base-Base interactions energy: -835.946
where: short stacking energy: -340.241
Base-Backbone interact. energy: -0.806
local terms energy: -351.837851
where:
bonds (distance) C4'-P energy: -64.516
bonds (distance) P-C4' energy: -63.609
flat angles C4'-P-C4' energy: -72.284
flat angles P-C4'-P energy: -52.550
tors. eta vs tors. theta energy: -98.879
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -1154.432282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.432282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.480543 (E_RNA)
where:
Base-Base interactions energy: -844.003
where: short stacking energy: -331.117
Base-Backbone interact. energy: -0.978
local terms energy: -310.499189
where:
bonds (distance) C4'-P energy: -52.431
bonds (distance) P-C4' energy: -52.789
flat angles C4'-P-C4' energy: -62.971
flat angles P-C4'-P energy: -48.695
tors. eta vs tors. theta energy: -93.613
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: 5, replica: 8
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -1115.299153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.299153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.811805 (E_RNA)
where:
Base-Base interactions energy: -801.033
where: short stacking energy: -320.488
Base-Backbone interact. energy: -0.058
local terms energy: -324.721382
where:
bonds (distance) C4'-P energy: -57.415
bonds (distance) P-C4' energy: -62.536
flat angles C4'-P-C4' energy: -70.938
flat angles P-C4'-P energy: -47.695
tors. eta vs tors. theta energy: -86.138
Dist. restrs. and SS energy: 10.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -1000.960106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.960106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.115741 (E_RNA)
where:
Base-Base interactions energy: -703.950
where: short stacking energy: -283.714
Base-Backbone interact. energy: 0.288
local terms energy: -298.454000
where:
bonds (distance) C4'-P energy: -50.454
bonds (distance) P-C4' energy: -47.356
flat angles C4'-P-C4' energy: -68.233
flat angles P-C4'-P energy: -47.293
tors. eta vs tors. theta energy: -85.118
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -974.354397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.354397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.618519 (E_RNA)
where:
Base-Base interactions energy: -703.492
where: short stacking energy: -285.343
Base-Backbone interact. energy: -0.880
local terms energy: -272.246919
where:
bonds (distance) C4'-P energy: -52.638
bonds (distance) P-C4' energy: -41.110
flat angles C4'-P-C4' energy: -60.601
flat angles P-C4'-P energy: -46.915
tors. eta vs tors. theta energy: -70.983
Dist. restrs. and SS energy: 2.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -796.844094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.844094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.564713 (E_RNA)
where:
Base-Base interactions energy: -544.297
where: short stacking energy: -227.976
Base-Backbone interact. energy: -0.256
local terms energy: -264.011345
where:
bonds (distance) C4'-P energy: -56.439
bonds (distance) P-C4' energy: -51.620
flat angles C4'-P-C4' energy: -61.763
flat angles P-C4'-P energy: -34.170
tors. eta vs tors. theta energy: -60.019
Dist. restrs. and SS energy: 11.721 (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: 7
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -1287.566523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.566523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.749422 (E_RNA)
where:
Base-Base interactions energy: -912.807
where: short stacking energy: -367.133
Base-Backbone interact. energy: -0.361
local terms energy: -375.581447
where:
bonds (distance) C4'-P energy: -70.247
bonds (distance) P-C4' energy: -74.796
flat angles C4'-P-C4' energy: -66.448
flat angles P-C4'-P energy: -54.406
tors. eta vs tors. theta energy: -109.685
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -1263.118148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.118148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.872288 (E_RNA)
where:
Base-Base interactions energy: -897.292
where: short stacking energy: -361.001
Base-Backbone interact. energy: 0.919
local terms energy: -367.499533
where:
bonds (distance) C4'-P energy: -62.664
bonds (distance) P-C4' energy: -70.838
flat angles C4'-P-C4' energy: -78.200
flat angles P-C4'-P energy: -47.216
tors. eta vs tors. theta energy: -108.582
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -1194.513089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.513089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.860804 (E_RNA)
where:
Base-Base interactions energy: -831.337
where: short stacking energy: -353.620
Base-Backbone interact. energy: -1.381
local terms energy: -363.142650
where:
bonds (distance) C4'-P energy: -61.672
bonds (distance) P-C4' energy: -62.392
flat angles C4'-P-C4' energy: -80.263
flat angles P-C4'-P energy: -51.386
tors. eta vs tors. theta energy: -107.430
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -1194.163006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.163006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.951699 (E_RNA)
where:
Base-Base interactions energy: -838.456
where: short stacking energy: -343.217
Base-Backbone interact. energy: 0.690
local terms energy: -358.185779
where:
bonds (distance) C4'-P energy: -70.777
bonds (distance) P-C4' energy: -70.719
flat angles C4'-P-C4' energy: -67.651
flat angles P-C4'-P energy: -52.609
tors. eta vs tors. theta energy: -96.429
Dist. restrs. and SS energy: 1.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -1130.453687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.453687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.236339 (E_RNA)
where:
Base-Base interactions energy: -794.252
where: short stacking energy: -328.269
Base-Backbone interact. energy: -0.549
local terms energy: -343.435488
where:
bonds (distance) C4'-P energy: -61.113
bonds (distance) P-C4' energy: -66.866
flat angles C4'-P-C4' energy: -74.010
flat angles P-C4'-P energy: -45.532
tors. eta vs tors. theta energy: -95.914
Dist. restrs. and SS energy: 7.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -1045.931428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.931428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.799244 (E_RNA)
where:
Base-Base interactions energy: -744.815
where: short stacking energy: -304.773
Base-Backbone interact. energy: 3.108
local terms energy: -305.092326
where:
bonds (distance) C4'-P energy: -46.010
bonds (distance) P-C4' energy: -64.097
flat angles C4'-P-C4' energy: -67.326
flat angles P-C4'-P energy: -37.934
tors. eta vs tors. theta energy: -89.725
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: 7, replica: 6
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -949.893941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.893941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.916708 (E_RNA)
where:
Base-Base interactions energy: -663.900
where: short stacking energy: -265.383
Base-Backbone interact. energy: -0.718
local terms energy: -291.298076
where:
bonds (distance) C4'-P energy: -48.075
bonds (distance) P-C4' energy: -64.080
flat angles C4'-P-C4' energy: -67.619
flat angles P-C4'-P energy: -34.072
tors. eta vs tors. theta energy: -77.451
Dist. restrs. and SS energy: 6.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -827.662265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.662265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.146168 (E_RNA)
where:
Base-Base interactions energy: -578.383
where: short stacking energy: -216.398
Base-Backbone interact. energy: 1.706
local terms energy: -262.469380
where:
bonds (distance) C4'-P energy: -62.235
bonds (distance) P-C4' energy: -48.683
flat angles C4'-P-C4' energy: -60.703
flat angles P-C4'-P energy: -38.494
tors. eta vs tors. theta energy: -52.355
Dist. restrs. and SS energy: 11.484 (S_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: 402
Temperature: 0.900000
Total energy: -1291.623268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.623268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.243994 (E_RNA)
where:
Base-Base interactions energy: -918.955
where: short stacking energy: -387.469
Base-Backbone interact. energy: -0.900
local terms energy: -372.389048
where:
bonds (distance) C4'-P energy: -66.095
bonds (distance) P-C4' energy: -60.021
flat angles C4'-P-C4' energy: -79.979
flat angles P-C4'-P energy: -56.594
tors. eta vs tors. theta energy: -109.700
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: 402
Temperature: 0.964286
Total energy: -1252.928407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.928407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.256767 (E_RNA)
where:
Base-Base interactions energy: -893.818
where: short stacking energy: -353.583
Base-Backbone interact. energy: -0.407
local terms energy: -359.031484
where:
bonds (distance) C4'-P energy: -62.270
bonds (distance) P-C4' energy: -69.791
flat angles C4'-P-C4' energy: -72.818
flat angles P-C4'-P energy: -51.926
tors. eta vs tors. theta energy: -102.226
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: 4
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -1192.362804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.362804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.465030 (E_RNA)
where:
Base-Base interactions energy: -852.882
where: short stacking energy: -340.277
Base-Backbone interact. energy: 0.121
local terms energy: -340.703901
where:
bonds (distance) C4'-P energy: -56.396
bonds (distance) P-C4' energy: -68.231
flat angles C4'-P-C4' energy: -74.190
flat angles P-C4'-P energy: -44.653
tors. eta vs tors. theta energy: -97.234
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: 4, replica: 5
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -1148.730557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.730557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.569953 (E_RNA)
where:
Base-Base interactions energy: -814.541
where: short stacking energy: -349.066
Base-Backbone interact. energy: -0.358
local terms energy: -334.670959
where:
bonds (distance) C4'-P energy: -66.643
bonds (distance) P-C4' energy: -48.359
flat angles C4'-P-C4' energy: -76.396
flat angles P-C4'-P energy: -39.420
tors. eta vs tors. theta energy: -103.852
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: 5, replica: 8
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -1105.799319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.799319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.756943 (E_RNA)
where:
Base-Base interactions energy: -797.226
where: short stacking energy: -318.551
Base-Backbone interact. energy: -1.598
local terms energy: -312.933430
where:
bonds (distance) C4'-P energy: -53.757
bonds (distance) P-C4' energy: -55.872
flat angles C4'-P-C4' energy: -73.699
flat angles P-C4'-P energy: -36.307
tors. eta vs tors. theta energy: -93.298
Dist. restrs. and SS energy: 5.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -1048.925681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.925681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.536218 (E_RNA)
where:
Base-Base interactions energy: -752.359
where: short stacking energy: -305.037
Base-Backbone interact. energy: 1.387
local terms energy: -298.564926
where:
bonds (distance) C4'-P energy: -58.832
bonds (distance) P-C4' energy: -47.262
flat angles C4'-P-C4' energy: -60.499
flat angles P-C4'-P energy: -40.066
tors. eta vs tors. theta energy: -91.906
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: 6
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -964.182944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.182944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.849978 (E_RNA)
where:
Base-Base interactions energy: -712.337
where: short stacking energy: -273.233
Base-Backbone interact. energy: 2.668
local terms energy: -258.180745
where:
bonds (distance) C4'-P energy: -59.329
bonds (distance) P-C4' energy: -51.811
flat angles C4'-P-C4' energy: -52.300
flat angles P-C4'-P energy: -26.718
tors. eta vs tors. theta energy: -68.024
Dist. restrs. and SS energy: 3.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -841.307099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.307099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.568335 (E_RNA)
where:
Base-Base interactions energy: -583.971
where: short stacking energy: -224.578
Base-Backbone interact. energy: -0.974
local terms energy: -266.622374
where:
bonds (distance) C4'-P energy: -55.733
bonds (distance) P-C4' energy: -56.632
flat angles C4'-P-C4' energy: -64.045
flat angles P-C4'-P energy: -29.058
tors. eta vs tors. theta energy: -61.154
Dist. restrs. and SS energy: 10.261 (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: 7
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1290.681940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.681940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.466355 (E_RNA)
where:
Base-Base interactions energy: -921.363
where: short stacking energy: -369.052
Base-Backbone interact. energy: -1.128
local terms energy: -368.974777
where:
bonds (distance) C4'-P energy: -63.766
bonds (distance) P-C4' energy: -72.045
flat angles C4'-P-C4' energy: -76.654
flat angles P-C4'-P energy: -52.343
tors. eta vs tors. theta energy: -104.168
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: 2, replica: 1
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -1236.052020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.052020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.166569 (E_RNA)
where:
Base-Base interactions energy: -876.008
where: short stacking energy: -358.639
Base-Backbone interact. energy: -0.925
local terms energy: -360.233231
where:
bonds (distance) C4'-P energy: -59.092
bonds (distance) P-C4' energy: -72.680
flat angles C4'-P-C4' energy: -73.413
flat angles P-C4'-P energy: -47.961
tors. eta vs tors. theta energy: -107.088
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: 3, replica: 4
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -1189.880113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.880113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.817413 (E_RNA)
where:
Base-Base interactions energy: -840.454
where: short stacking energy: -336.474
Base-Backbone interact. energy: 2.447
local terms energy: -353.810022
where:
bonds (distance) C4'-P energy: -59.489
bonds (distance) P-C4' energy: -64.286
flat angles C4'-P-C4' energy: -77.164
flat angles P-C4'-P energy: -52.459
tors. eta vs tors. theta energy: -100.412
Dist. restrs. and SS energy: 1.937 (S_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: 403
Temperature: 1.092857
Total energy: -1160.468390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.468390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.956093 (E_RNA)
where:
Base-Base interactions energy: -793.152
where: short stacking energy: -331.463
Base-Backbone interact. energy: -0.281
local terms energy: -368.522718
where:
bonds (distance) C4'-P energy: -59.859
bonds (distance) P-C4' energy: -77.868
flat angles C4'-P-C4' energy: -77.120
flat angles P-C4'-P energy: -53.774
tors. eta vs tors. theta energy: -99.903
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -1127.554804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.554804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.153458 (E_RNA)
where:
Base-Base interactions energy: -804.814
where: short stacking energy: -325.653
Base-Backbone interact. energy: 4.175
local terms energy: -334.513870
where:
bonds (distance) C4'-P energy: -65.942
bonds (distance) P-C4' energy: -54.023
flat angles C4'-P-C4' energy: -70.833
flat angles P-C4'-P energy: -49.770
tors. eta vs tors. theta energy: -93.946
Dist. restrs. and SS energy: 7.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -1076.601750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.601750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.839589 (E_RNA)
where:
Base-Base interactions energy: -747.755
where: short stacking energy: -305.258
Base-Backbone interact. energy: -0.597
local terms energy: -329.487606
where:
bonds (distance) C4'-P energy: -60.688
bonds (distance) P-C4' energy: -63.613
flat angles C4'-P-C4' energy: -63.739
flat angles P-C4'-P energy: -55.399
tors. eta vs tors. theta energy: -86.049
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: 7, replica: 6
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -948.337809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.337809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.817850 (E_RNA)
where:
Base-Base interactions energy: -665.172
where: short stacking energy: -262.360
Base-Backbone interact. energy: -0.985
local terms energy: -287.661166
where:
bonds (distance) C4'-P energy: -62.149
bonds (distance) P-C4' energy: -48.130
flat angles C4'-P-C4' energy: -58.180
flat angles P-C4'-P energy: -46.124
tors. eta vs tors. theta energy: -73.079
Dist. restrs. and SS energy: 5.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -852.440521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.440521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.961410 (E_RNA)
where:
Base-Base interactions energy: -607.971
where: short stacking energy: -263.003
Base-Backbone interact. energy: 2.014
local terms energy: -261.004040
where:
bonds (distance) C4'-P energy: -54.952
bonds (distance) P-C4' energy: -63.557
flat angles C4'-P-C4' energy: -50.490
flat angles P-C4'-P energy: -26.990
tors. eta vs tors. theta energy: -65.015
Dist. restrs. and SS energy: 14.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1278.686819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.686819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.708472 (E_RNA)
where:
Base-Base interactions energy: -911.353
where: short stacking energy: -361.677
Base-Backbone interact. energy: -1.217
local terms energy: -367.138922
where:
bonds (distance) C4'-P energy: -64.024
bonds (distance) P-C4' energy: -62.928
flat angles C4'-P-C4' energy: -80.241
flat angles P-C4'-P energy: -61.232
tors. eta vs tors. theta energy: -98.714
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: 2, replica: 1
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -1258.457155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.457155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.743671 (E_RNA)
where:
Base-Base interactions energy: -893.929
where: short stacking energy: -344.623
Base-Backbone interact. energy: -1.393
local terms energy: -363.422049
where:
bonds (distance) C4'-P energy: -65.013
bonds (distance) P-C4' energy: -63.108
flat angles C4'-P-C4' energy: -76.548
flat angles P-C4'-P energy: -56.068
tors. eta vs tors. theta energy: -102.685
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: 3, replica: 4
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -1184.315019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.315019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.655912 (E_RNA)
where:
Base-Base interactions energy: -840.203
where: short stacking energy: -346.017
Base-Backbone interact. energy: -0.924
local terms energy: -344.528221
where:
bonds (distance) C4'-P energy: -58.326
bonds (distance) P-C4' energy: -59.572
flat angles C4'-P-C4' energy: -66.356
flat angles P-C4'-P energy: -55.111
tors. eta vs tors. theta energy: -105.165
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -1168.574619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.574619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.542344 (E_RNA)
where:
Base-Base interactions energy: -826.150
where: short stacking energy: -341.583
Base-Backbone interact. energy: -0.523
local terms energy: -343.870157
where:
bonds (distance) C4'-P energy: -59.792
bonds (distance) P-C4' energy: -64.873
flat angles C4'-P-C4' energy: -70.606
flat angles P-C4'-P energy: -44.485
tors. eta vs tors. theta energy: -104.115
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -1134.546645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.546645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.396335 (E_RNA)
where:
Base-Base interactions energy: -807.944
where: short stacking energy: -331.544
Base-Backbone interact. energy: -0.103
local terms energy: -335.348908
where:
bonds (distance) C4'-P energy: -50.944
bonds (distance) P-C4' energy: -72.012
flat angles C4'-P-C4' energy: -69.417
flat angles P-C4'-P energy: -47.515
tors. eta vs tors. theta energy: -95.461
Dist. restrs. and SS energy: 8.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -1032.298512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.298512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.963420 (E_RNA)
where:
Base-Base interactions energy: -737.225
where: short stacking energy: -305.066
Base-Backbone interact. energy: -2.280
local terms energy: -293.458232
where:
bonds (distance) C4'-P energy: -51.588
bonds (distance) P-C4' energy: -49.693
flat angles C4'-P-C4' energy: -67.144
flat angles P-C4'-P energy: -39.885
tors. eta vs tors. theta energy: -85.149
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: 404
Temperature: 1.285714
Total energy: -973.247628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.247628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.109310 (E_RNA)
where:
Base-Base interactions energy: -699.639
where: short stacking energy: -285.461
Base-Backbone interact. energy: 2.671
local terms energy: -281.140459
where:
bonds (distance) C4'-P energy: -46.925
bonds (distance) P-C4' energy: -39.629
flat angles C4'-P-C4' energy: -63.079
flat angles P-C4'-P energy: -54.348
tors. eta vs tors. theta energy: -77.158
Dist. restrs. and SS energy: 4.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -821.425843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.425843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.787125 (E_RNA)
where:
Base-Base interactions energy: -581.174
where: short stacking energy: -230.925
Base-Backbone interact. energy: -0.383
local terms energy: -252.230105
where:
bonds (distance) C4'-P energy: -57.115
bonds (distance) P-C4' energy: -56.970
flat angles C4'-P-C4' energy: -37.964
flat angles P-C4'-P energy: -45.598
tors. eta vs tors. theta energy: -54.583
Dist. restrs. and SS energy: 12.361 (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: 7
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1285.785352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.785352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.864350 (E_RNA)
where:
Base-Base interactions energy: -907.467
where: short stacking energy: -370.802
Base-Backbone interact. energy: -0.469
local terms energy: -378.927731
where:
bonds (distance) C4'-P energy: -65.984
bonds (distance) P-C4' energy: -71.050
flat angles C4'-P-C4' energy: -77.188
flat angles P-C4'-P energy: -59.070
tors. eta vs tors. theta energy: -105.637
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: 2, replica: 1
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -1246.936120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.936120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.244608 (E_RNA)
where:
Base-Base interactions energy: -885.192
where: short stacking energy: -361.820
Base-Backbone interact. energy: -0.411
local terms energy: -362.641399
where:
bonds (distance) C4'-P energy: -58.280
bonds (distance) P-C4' energy: -65.530
flat angles C4'-P-C4' energy: -78.682
flat angles P-C4'-P energy: -55.237
tors. eta vs tors. theta energy: -104.913
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: 3, replica: 4
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -1208.922555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.922555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.060568 (E_RNA)
where:
Base-Base interactions energy: -858.762
where: short stacking energy: -356.444
Base-Backbone interact. energy: -0.984
local terms energy: -351.314995
where:
bonds (distance) C4'-P energy: -55.270
bonds (distance) P-C4' energy: -57.717
flat angles C4'-P-C4' energy: -74.076
flat angles P-C4'-P energy: -58.434
tors. eta vs tors. theta energy: -105.817
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -1134.662761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.662761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.834146 (E_RNA)
where:
Base-Base interactions energy: -813.800
where: short stacking energy: -325.605
Base-Backbone interact. energy: -0.050
local terms energy: -329.984194
where:
bonds (distance) C4'-P energy: -44.450
bonds (distance) P-C4' energy: -63.005
flat angles C4'-P-C4' energy: -69.582
flat angles P-C4'-P energy: -51.062
tors. eta vs tors. theta energy: -101.885
Dist. restrs. and SS energy: 9.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -1157.720860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.720860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.326088 (E_RNA)
where:
Base-Base interactions energy: -832.307
where: short stacking energy: -346.921
Base-Backbone interact. energy: 1.396
local terms energy: -328.414987
where:
bonds (distance) C4'-P energy: -51.745
bonds (distance) P-C4' energy: -56.424
flat angles C4'-P-C4' energy: -69.512
flat angles P-C4'-P energy: -44.741
tors. eta vs tors. theta energy: -105.993
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -1045.734538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.734538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.169409 (E_RNA)
where:
Base-Base interactions energy: -751.062
where: short stacking energy: -304.399
Base-Backbone interact. energy: -1.828
local terms energy: -294.279705
where:
bonds (distance) C4'-P energy: -47.552
bonds (distance) P-C4' energy: -53.438
flat angles C4'-P-C4' energy: -64.536
flat angles P-C4'-P energy: -40.530
tors. eta vs tors. theta energy: -88.223
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -950.649905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.649905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.545575 (E_RNA)
where:
Base-Base interactions energy: -671.424
where: short stacking energy: -267.305
Base-Backbone interact. energy: 0.987
local terms energy: -285.109014
where:
bonds (distance) C4'-P energy: -51.504
bonds (distance) P-C4' energy: -57.912
flat angles C4'-P-C4' energy: -61.247
flat angles P-C4'-P energy: -41.005
tors. eta vs tors. theta energy: -73.441
Dist. restrs. and SS energy: 4.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -838.988201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.988201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.753814 (E_RNA)
where:
Base-Base interactions energy: -603.137
where: short stacking energy: -237.248
Base-Backbone interact. energy: -0.091
local terms energy: -250.526684
where:
bonds (distance) C4'-P energy: -56.851
bonds (distance) P-C4' energy: -44.959
flat angles C4'-P-C4' energy: -55.385
flat angles P-C4'-P energy: -37.024
tors. eta vs tors. theta energy: -56.308
Dist. restrs. and SS energy: 14.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1268.105298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.105298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.918835 (E_RNA)
where:
Base-Base interactions energy: -893.911
where: short stacking energy: -356.940
Base-Backbone interact. energy: -0.464
local terms energy: -374.544168
where:
bonds (distance) C4'-P energy: -67.198
bonds (distance) P-C4' energy: -71.699
flat angles C4'-P-C4' energy: -80.831
flat angles P-C4'-P energy: -54.985
tors. eta vs tors. theta energy: -99.831
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: 2, replica: 7
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -1246.038505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.038505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.559492 (E_RNA)
where:
Base-Base interactions energy: -898.501
where: short stacking energy: -378.913
Base-Backbone interact. energy: -1.064
local terms energy: -348.994825
where:
bonds (distance) C4'-P energy: -66.741
bonds (distance) P-C4' energy: -51.871
flat angles C4'-P-C4' energy: -80.546
flat angles P-C4'-P energy: -45.745
tors. eta vs tors. theta energy: -104.092
Dist. restrs. and SS energy: 2.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -1214.765393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.765393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.092477 (E_RNA)
where:
Base-Base interactions energy: -864.881
where: short stacking energy: -357.217
Base-Backbone interact. energy: -0.188
local terms energy: -350.023579
where:
bonds (distance) C4'-P energy: -62.477
bonds (distance) P-C4' energy: -64.593
flat angles C4'-P-C4' energy: -63.103
flat angles P-C4'-P energy: -56.891
tors. eta vs tors. theta energy: -102.960
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: 4, replica: 8
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -1137.413959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.413959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.040292 (E_RNA)
where:
Base-Base interactions energy: -811.963
where: short stacking energy: -335.547
Base-Backbone interact. energy: 1.519
local terms energy: -336.596801
where:
bonds (distance) C4'-P energy: -63.328
bonds (distance) P-C4' energy: -60.295
flat angles C4'-P-C4' energy: -69.156
flat angles P-C4'-P energy: -49.756
tors. eta vs tors. theta energy: -94.061
Dist. restrs. and SS energy: 9.626 (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: 5
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -1138.824774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.824774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.247492 (E_RNA)
where:
Base-Base interactions energy: -826.772
where: short stacking energy: -323.260
Base-Backbone interact. energy: -0.320
local terms energy: -312.154966
where:
bonds (distance) C4'-P energy: -58.796
bonds (distance) P-C4' energy: -41.713
flat angles C4'-P-C4' energy: -66.379
flat angles P-C4'-P energy: -48.272
tors. eta vs tors. theta energy: -96.995
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: 3
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -1052.302009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.302009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.175353 (E_RNA)
where:
Base-Base interactions energy: -734.489
where: short stacking energy: -291.480
Base-Backbone interact. energy: -0.816
local terms energy: -317.869914
where:
bonds (distance) C4'-P energy: -59.260
bonds (distance) P-C4' energy: -66.497
flat angles C4'-P-C4' energy: -69.621
flat angles P-C4'-P energy: -38.596
tors. eta vs tors. theta energy: -83.896
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -995.381549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.381549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.935264 (E_RNA)
where:
Base-Base interactions energy: -702.079
where: short stacking energy: -286.833
Base-Backbone interact. energy: 1.118
local terms energy: -298.974189
where:
bonds (distance) C4'-P energy: -50.611
bonds (distance) P-C4' energy: -71.693
flat angles C4'-P-C4' energy: -58.764
flat angles P-C4'-P energy: -45.367
tors. eta vs tors. theta energy: -72.538
Dist. restrs. and SS energy: 4.554 (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: 2
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -867.450727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.450727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.843376 (E_RNA)
where:
Base-Base interactions energy: -588.974
where: short stacking energy: -237.663
Base-Backbone interact. energy: 0.326
local terms energy: -287.196134
where:
bonds (distance) C4'-P energy: -61.211
bonds (distance) P-C4' energy: -58.898
flat angles C4'-P-C4' energy: -61.229
flat angles P-C4'-P energy: -39.535
tors. eta vs tors. theta energy: -66.323
Dist. restrs. and SS energy: 8.393 (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: 1
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1259.993112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.993112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.713854 (E_RNA)
where:
Base-Base interactions energy: -894.949
where: short stacking energy: -359.537
Base-Backbone interact. energy: 0.381
local terms energy: -366.145623
where:
bonds (distance) C4'-P energy: -64.541
bonds (distance) P-C4' energy: -67.500
flat angles C4'-P-C4' energy: -74.306
flat angles P-C4'-P energy: -56.100
tors. eta vs tors. theta energy: -103.698
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: 2, replica: 4
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -1221.512281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.512281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.206144 (E_RNA)
where:
Base-Base interactions energy: -845.091
where: short stacking energy: -343.901
Base-Backbone interact. energy: -0.897
local terms energy: -376.218825
where:
bonds (distance) C4'-P energy: -70.982
bonds (distance) P-C4' energy: -61.654
flat angles C4'-P-C4' energy: -81.212
flat angles P-C4'-P energy: -57.233
tors. eta vs tors. theta energy: -105.139
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: 3, replica: 7
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -1236.772230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.772230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.590433 (E_RNA)
where:
Base-Base interactions energy: -878.552
where: short stacking energy: -352.035
Base-Backbone interact. energy: -0.310
local terms energy: -358.728857
where:
bonds (distance) C4'-P energy: -62.667
bonds (distance) P-C4' energy: -69.286
flat angles C4'-P-C4' energy: -71.460
flat angles P-C4'-P energy: -47.709
tors. eta vs tors. theta energy: -107.607
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: 4, replica: 5
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -1135.984745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.984745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.487595 (E_RNA)
where:
Base-Base interactions energy: -806.704
where: short stacking energy: -336.915
Base-Backbone interact. energy: -0.876
local terms energy: -329.907984
where:
bonds (distance) C4'-P energy: -64.325
bonds (distance) P-C4' energy: -46.407
flat angles C4'-P-C4' energy: -69.215
flat angles P-C4'-P energy: -50.764
tors. eta vs tors. theta energy: -99.197
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: 5, replica: 8
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -1098.700684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.700684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.229760 (E_RNA)
where:
Base-Base interactions energy: -774.950
where: short stacking energy: -295.553
Base-Backbone interact. energy: 0.954
local terms energy: -333.233551
where:
bonds (distance) C4'-P energy: -59.626
bonds (distance) P-C4' energy: -67.661
flat angles C4'-P-C4' energy: -74.245
flat angles P-C4'-P energy: -43.926
tors. eta vs tors. theta energy: -87.776
Dist. restrs. and SS energy: 8.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -1092.710906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.710906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.317589 (E_RNA)
where:
Base-Base interactions energy: -767.766
where: short stacking energy: -325.248
Base-Backbone interact. energy: -0.556
local terms energy: -324.995333
where:
bonds (distance) C4'-P energy: -52.246
bonds (distance) P-C4' energy: -59.112
flat angles C4'-P-C4' energy: -72.172
flat angles P-C4'-P energy: -44.601
tors. eta vs tors. theta energy: -96.865
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: 7, replica: 6
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -960.002487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.002487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.293048 (E_RNA)
where:
Base-Base interactions energy: -706.554
where: short stacking energy: -264.425
Base-Backbone interact. energy: 2.049
local terms energy: -258.787646
where:
bonds (distance) C4'-P energy: -44.626
bonds (distance) P-C4' energy: -56.673
flat angles C4'-P-C4' energy: -49.390
flat angles P-C4'-P energy: -42.930
tors. eta vs tors. theta energy: -65.169
Dist. restrs. and SS energy: 3.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -844.856599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.856599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.965597 (E_RNA)
where:
Base-Base interactions energy: -615.170
where: short stacking energy: -242.707
Base-Backbone interact. energy: -0.775
local terms energy: -251.021206
where:
bonds (distance) C4'-P energy: -41.165
bonds (distance) P-C4' energy: -57.774
flat angles C4'-P-C4' energy: -56.812
flat angles P-C4'-P energy: -36.283
tors. eta vs tors. theta energy: -58.988
Dist. restrs. and SS energy: 22.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1250.203900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.203900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.688005 (E_RNA)
where:
Base-Base interactions energy: -878.732
where: short stacking energy: -345.495
Base-Backbone interact. energy: -0.859
local terms energy: -371.096452
where:
bonds (distance) C4'-P energy: -63.082
bonds (distance) P-C4' energy: -74.225
flat angles C4'-P-C4' energy: -76.926
flat angles P-C4'-P energy: -56.505
tors. eta vs tors. theta energy: -100.358
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: 2, replica: 4
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -1212.342118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.342118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.854060 (E_RNA)
where:
Base-Base interactions energy: -858.099
where: short stacking energy: -349.403
Base-Backbone interact. energy: -0.911
local terms energy: -353.843942
where:
bonds (distance) C4'-P energy: -54.119
bonds (distance) P-C4' energy: -64.801
flat angles C4'-P-C4' energy: -82.258
flat angles P-C4'-P energy: -48.481
tors. eta vs tors. theta energy: -104.185
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: 3, replica: 7
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -1215.276166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.276166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.004817 (E_RNA)
where:
Base-Base interactions energy: -859.322
where: short stacking energy: -337.567
Base-Backbone interact. energy: -0.921
local terms energy: -356.761570
where:
bonds (distance) C4'-P energy: -56.233
bonds (distance) P-C4' energy: -75.763
flat angles C4'-P-C4' energy: -75.553
flat angles P-C4'-P energy: -54.072
tors. eta vs tors. theta energy: -95.141
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -1149.046614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.046614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.312210 (E_RNA)
where:
Base-Base interactions energy: -810.207
where: short stacking energy: -333.880
Base-Backbone interact. energy: -1.440
local terms energy: -338.664926
where:
bonds (distance) C4'-P energy: -63.656
bonds (distance) P-C4' energy: -60.130
flat angles C4'-P-C4' energy: -72.516
flat angles P-C4'-P energy: -44.870
tors. eta vs tors. theta energy: -97.494
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -1088.149931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.149931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.158752 (E_RNA)
where:
Base-Base interactions energy: -747.064
where: short stacking energy: -321.759
Base-Backbone interact. energy: -1.423
local terms energy: -340.671344
where:
bonds (distance) C4'-P energy: -54.854
bonds (distance) P-C4' energy: -69.941
flat angles C4'-P-C4' energy: -76.255
flat angles P-C4'-P energy: -40.787
tors. eta vs tors. theta energy: -98.834
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -1069.057000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.057000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.767534 (E_RNA)
where:
Base-Base interactions energy: -779.100
where: short stacking energy: -307.215
Base-Backbone interact. energy: 1.642
local terms energy: -300.309405
where:
bonds (distance) C4'-P energy: -61.886
bonds (distance) P-C4' energy: -56.287
flat angles C4'-P-C4' energy: -64.760
flat angles P-C4'-P energy: -38.386
tors. eta vs tors. theta energy: -78.991
Dist. restrs. and SS energy: 8.711 (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: 6
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -972.516646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.516646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.902516 (E_RNA)
where:
Base-Base interactions energy: -694.192
where: short stacking energy: -290.992
Base-Backbone interact. energy: -1.780
local terms energy: -282.930974
where:
bonds (distance) C4'-P energy: -42.001
bonds (distance) P-C4' energy: -63.124
flat angles C4'-P-C4' energy: -55.751
flat angles P-C4'-P energy: -38.190
tors. eta vs tors. theta energy: -83.865
Dist. restrs. and SS energy: 6.386 (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: 2
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -859.979960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.979960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.382822 (E_RNA)
where:
Base-Base interactions energy: -593.582
where: short stacking energy: -225.712
Base-Backbone interact. energy: 0.506
local terms energy: -276.306869
where:
bonds (distance) C4'-P energy: -53.045
bonds (distance) P-C4' energy: -68.126
flat angles C4'-P-C4' energy: -60.287
flat angles P-C4'-P energy: -35.955
tors. eta vs tors. theta energy: -58.894
Dist. restrs. and SS energy: 9.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1259.807821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.807821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.061835 (E_RNA)
where:
Base-Base interactions energy: -894.995
where: short stacking energy: -366.862
Base-Backbone interact. energy: -0.946
local terms energy: -364.120607
where:
bonds (distance) C4'-P energy: -62.215
bonds (distance) P-C4' energy: -61.905
flat angles C4'-P-C4' energy: -82.188
flat angles P-C4'-P energy: -55.385
tors. eta vs tors. theta energy: -102.428
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: 7
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -1229.699812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.699812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.364432 (E_RNA)
where:
Base-Base interactions energy: -896.235
where: short stacking energy: -359.405
Base-Backbone interact. energy: -1.394
local terms energy: -332.735115
where:
bonds (distance) C4'-P energy: -55.731
bonds (distance) P-C4' energy: -64.300
flat angles C4'-P-C4' energy: -69.814
flat angles P-C4'-P energy: -46.602
tors. eta vs tors. theta energy: -96.289
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: 3, replica: 4
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -1223.662207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.662207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.844388 (E_RNA)
where:
Base-Base interactions energy: -871.569
where: short stacking energy: -359.270
Base-Backbone interact. energy: -0.734
local terms energy: -352.540783
where:
bonds (distance) C4'-P energy: -66.183
bonds (distance) P-C4' energy: -59.905
flat angles C4'-P-C4' energy: -75.600
flat angles P-C4'-P energy: -48.723
tors. eta vs tors. theta energy: -102.130
Dist. restrs. and SS energy: 1.182 (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: 5
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -1144.777337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.777337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.276395 (E_RNA)
where:
Base-Base interactions energy: -808.477
where: short stacking energy: -325.657
Base-Backbone interact. energy: -0.998
local terms energy: -335.801884
where:
bonds (distance) C4'-P energy: -55.304
bonds (distance) P-C4' energy: -67.836
flat angles C4'-P-C4' energy: -58.264
flat angles P-C4'-P energy: -54.243
tors. eta vs tors. theta energy: -100.154
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: 5, replica: 3
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -1067.930698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.930698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.342993 (E_RNA)
where:
Base-Base interactions energy: -774.102
where: short stacking energy: -310.254
Base-Backbone interact. energy: -1.315
local terms energy: -292.926155
where:
bonds (distance) C4'-P energy: -57.608
bonds (distance) P-C4' energy: -40.239
flat angles C4'-P-C4' energy: -60.617
flat angles P-C4'-P energy: -45.577
tors. eta vs tors. theta energy: -88.886
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: 8
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -1039.957488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.957488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.833669 (E_RNA)
where:
Base-Base interactions energy: -763.544
where: short stacking energy: -307.553
Base-Backbone interact. energy: -0.816
local terms energy: -285.473886
where:
bonds (distance) C4'-P energy: -29.596
bonds (distance) P-C4' energy: -53.714
flat angles C4'-P-C4' energy: -62.082
flat angles P-C4'-P energy: -51.776
tors. eta vs tors. theta energy: -88.307
Dist. restrs. and SS energy: 9.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -976.910302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.910302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.926299 (E_RNA)
where:
Base-Base interactions energy: -703.727
where: short stacking energy: -293.927
Base-Backbone interact. energy: -0.503
local terms energy: -276.696583
where:
bonds (distance) C4'-P energy: -50.792
bonds (distance) P-C4' energy: -45.215
flat angles C4'-P-C4' energy: -67.467
flat angles P-C4'-P energy: -36.198
tors. eta vs tors. theta energy: -77.025
Dist. restrs. and SS energy: 4.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -828.370133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.370133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.741771 (E_RNA)
where:
Base-Base interactions energy: -586.509
where: short stacking energy: -239.542
Base-Backbone interact. energy: 4.184
local terms energy: -258.416452
where:
bonds (distance) C4'-P energy: -60.322
bonds (distance) P-C4' energy: -57.041
flat angles C4'-P-C4' energy: -54.067
flat angles P-C4'-P energy: -32.176
tors. eta vs tors. theta energy: -54.810
Dist. restrs. and SS energy: 12.372 (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: 1
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1271.524867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.524867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.994616 (E_RNA)
where:
Base-Base interactions energy: -895.279
where: short stacking energy: -364.648
Base-Backbone interact. energy: -0.514
local terms energy: -377.200829
where:
bonds (distance) C4'-P energy: -68.541
bonds (distance) P-C4' energy: -69.372
flat angles C4'-P-C4' energy: -83.317
flat angles P-C4'-P energy: -50.571
tors. eta vs tors. theta energy: -105.400
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -1263.449426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.449426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.006268 (E_RNA)
where:
Base-Base interactions energy: -894.123
where: short stacking energy: -372.419
Base-Backbone interact. energy: -0.359
local terms energy: -370.524192
where:
bonds (distance) C4'-P energy: -65.939
bonds (distance) P-C4' energy: -65.531
flat angles C4'-P-C4' energy: -78.906
flat angles P-C4'-P energy: -56.163
tors. eta vs tors. theta energy: -103.984
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -1215.975666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.975666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.403116 (E_RNA)
where:
Base-Base interactions energy: -855.259
where: short stacking energy: -351.178
Base-Backbone interact. energy: 2.719
local terms energy: -364.863701
where:
bonds (distance) C4'-P energy: -61.843
bonds (distance) P-C4' energy: -62.876
flat angles C4'-P-C4' energy: -72.854
flat angles P-C4'-P energy: -59.817
tors. eta vs tors. theta energy: -107.473
Dist. restrs. and SS energy: 1.427 (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: 5
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -1128.010633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.010633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.889461 (E_RNA)
where:
Base-Base interactions energy: -817.573
where: short stacking energy: -327.416
Base-Backbone interact. energy: -0.515
local terms energy: -310.801359
where:
bonds (distance) C4'-P energy: -47.242
bonds (distance) P-C4' energy: -52.769
flat angles C4'-P-C4' energy: -66.822
flat angles P-C4'-P energy: -45.969
tors. eta vs tors. theta energy: -98.000
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: 5, replica: 8
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -1088.661229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.661229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.876860 (E_RNA)
where:
Base-Base interactions energy: -774.087
where: short stacking energy: -294.058
Base-Backbone interact. energy: 2.015
local terms energy: -325.804895
where:
bonds (distance) C4'-P energy: -64.372
bonds (distance) P-C4' energy: -53.160
flat angles C4'-P-C4' energy: -74.591
flat angles P-C4'-P energy: -45.200
tors. eta vs tors. theta energy: -88.482
Dist. restrs. and SS energy: 9.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -1075.017989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.017989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.983332 (E_RNA)
where:
Base-Base interactions energy: -764.354
where: short stacking energy: -311.759
Base-Backbone interact. energy: -1.969
local terms energy: -309.659614
where:
bonds (distance) C4'-P energy: -64.415
bonds (distance) P-C4' energy: -52.924
flat angles C4'-P-C4' energy: -65.166
flat angles P-C4'-P energy: -41.383
tors. eta vs tors. theta energy: -85.771
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: 7, replica: 6
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -962.611929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.611929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.936058 (E_RNA)
where:
Base-Base interactions energy: -701.772
where: short stacking energy: -277.218
Base-Backbone interact. energy: 3.587
local terms energy: -270.750376
where:
bonds (distance) C4'-P energy: -52.188
bonds (distance) P-C4' energy: -49.252
flat angles C4'-P-C4' energy: -62.737
flat angles P-C4'-P energy: -41.278
tors. eta vs tors. theta energy: -65.295
Dist. restrs. and SS energy: 6.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -816.342625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.342625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.927874 (E_RNA)
where:
Base-Base interactions energy: -585.480
where: short stacking energy: -221.412
Base-Backbone interact. energy: -0.606
local terms energy: -244.842528
where:
bonds (distance) C4'-P energy: -55.534
bonds (distance) P-C4' energy: -43.307
flat angles C4'-P-C4' energy: -55.973
flat angles P-C4'-P energy: -35.369
tors. eta vs tors. theta energy: -54.659
Dist. restrs. and SS energy: 14.585 (S_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: 411
Temperature: 0.900000
Total energy: -1278.575541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.575541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.122267 (E_RNA)
where:
Base-Base interactions energy: -916.406
where: short stacking energy: -359.227
Base-Backbone interact. energy: 1.522
local terms energy: -364.238667
where:
bonds (distance) C4'-P energy: -74.773
bonds (distance) P-C4' energy: -63.891
flat angles C4'-P-C4' energy: -68.807
flat angles P-C4'-P energy: -50.968
tors. eta vs tors. theta energy: -105.799
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: 2, replica: 7
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -1231.607084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.607084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.768944 (E_RNA)
where:
Base-Base interactions energy: -877.299
where: short stacking energy: -349.960
Base-Backbone interact. energy: -0.698
local terms energy: -354.771820
where:
bonds (distance) C4'-P energy: -63.131
bonds (distance) P-C4' energy: -63.660
flat angles C4'-P-C4' energy: -69.603
flat angles P-C4'-P energy: -54.736
tors. eta vs tors. theta energy: -103.642
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: 3, replica: 4
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -1196.383427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.383427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.969572 (E_RNA)
where:
Base-Base interactions energy: -841.782
where: short stacking energy: -357.351
Base-Backbone interact. energy: 1.658
local terms energy: -356.845291
where:
bonds (distance) C4'-P energy: -64.809
bonds (distance) P-C4' energy: -71.620
flat angles C4'-P-C4' energy: -69.538
flat angles P-C4'-P energy: -51.628
tors. eta vs tors. theta energy: -99.250
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: 5
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -1149.201529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.486499 (E_RNA)
where:
Base-Base interactions energy: -803.648
where: short stacking energy: -332.123
Base-Backbone interact. energy: 0.234
local terms energy: -347.072651
where:
bonds (distance) C4'-P energy: -71.693
bonds (distance) P-C4' energy: -57.366
flat angles C4'-P-C4' energy: -68.379
flat angles P-C4'-P energy: -58.568
tors. eta vs tors. theta energy: -91.066
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -1082.288999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.288999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.173572 (E_RNA)
where:
Base-Base interactions energy: -784.854
where: short stacking energy: -297.553
Base-Backbone interact. energy: 0.433
local terms energy: -308.752512
where:
bonds (distance) C4'-P energy: -48.913
bonds (distance) P-C4' energy: -70.263
flat angles C4'-P-C4' energy: -68.865
flat angles P-C4'-P energy: -39.695
tors. eta vs tors. theta energy: -81.017
Dist. restrs. and SS energy: 10.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -1078.290424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.290424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.354808 (E_RNA)
where:
Base-Base interactions energy: -755.570
where: short stacking energy: -299.588
Base-Backbone interact. energy: -1.846
local terms energy: -321.939311
where:
bonds (distance) C4'-P energy: -52.433
bonds (distance) P-C4' energy: -62.567
flat angles C4'-P-C4' energy: -68.091
flat angles P-C4'-P energy: -48.148
tors. eta vs tors. theta energy: -90.700
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: 7, replica: 6
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -977.356222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.356222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.573278 (E_RNA)
where:
Base-Base interactions energy: -715.793
where: short stacking energy: -290.811
Base-Backbone interact. energy: 0.064
local terms energy: -263.844609
where:
bonds (distance) C4'-P energy: -37.717
bonds (distance) P-C4' energy: -44.708
flat angles C4'-P-C4' energy: -62.963
flat angles P-C4'-P energy: -35.828
tors. eta vs tors. theta energy: -82.628
Dist. restrs. and SS energy: 2.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -829.048354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.048354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.848853 (E_RNA)
where:
Base-Base interactions energy: -611.944
where: short stacking energy: -242.016
Base-Backbone interact. energy: 1.656
local terms energy: -231.560440
where:
bonds (distance) C4'-P energy: -54.646
bonds (distance) P-C4' energy: -52.580
flat angles C4'-P-C4' energy: -39.810
flat angles P-C4'-P energy: -26.926
tors. eta vs tors. theta energy: -57.598
Dist. restrs. and SS energy: 12.800 (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: 1
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1289.321330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.321330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.753121 (E_RNA)
where:
Base-Base interactions energy: -919.332
where: short stacking energy: -373.489
Base-Backbone interact. energy: -0.556
local terms energy: -369.865823
where:
bonds (distance) C4'-P energy: -61.114
bonds (distance) P-C4' energy: -77.943
flat angles C4'-P-C4' energy: -73.579
flat angles P-C4'-P energy: -50.981
tors. eta vs tors. theta energy: -106.248
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: 2, replica: 7
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -1240.966255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.966255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.806170 (E_RNA)
where:
Base-Base interactions energy: -879.855
where: short stacking energy: -355.194
Base-Backbone interact. energy: -0.366
local terms energy: -361.585852
where:
bonds (distance) C4'-P energy: -63.922
bonds (distance) P-C4' energy: -65.537
flat angles C4'-P-C4' energy: -73.901
flat angles P-C4'-P energy: -55.331
tors. eta vs tors. theta energy: -102.895
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: 3, replica: 4
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -1212.819462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.819462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.235323 (E_RNA)
where:
Base-Base interactions energy: -856.430
where: short stacking energy: -358.962
Base-Backbone interact. energy: 0.048
local terms energy: -356.853333
where:
bonds (distance) C4'-P energy: -55.686
bonds (distance) P-C4' energy: -67.682
flat angles C4'-P-C4' energy: -72.835
flat angles P-C4'-P energy: -56.099
tors. eta vs tors. theta energy: -104.551
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: 5
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -1156.339699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.339699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.999342 (E_RNA)
where:
Base-Base interactions energy: -822.139
where: short stacking energy: -339.363
Base-Backbone interact. energy: -0.507
local terms energy: -334.354024
where:
bonds (distance) C4'-P energy: -60.965
bonds (distance) P-C4' energy: -56.652
flat angles C4'-P-C4' energy: -71.531
flat angles P-C4'-P energy: -45.966
tors. eta vs tors. theta energy: -99.240
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: 5, replica: 3
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -1110.592919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.592919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.392617 (E_RNA)
where:
Base-Base interactions energy: -779.640
where: short stacking energy: -315.592
Base-Backbone interact. energy: -0.236
local terms energy: -331.517319
where:
bonds (distance) C4'-P energy: -61.500
bonds (distance) P-C4' energy: -61.220
flat angles C4'-P-C4' energy: -75.407
flat angles P-C4'-P energy: -48.824
tors. eta vs tors. theta energy: -84.567
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: 6, replica: 8
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -1050.827325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.827325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.370875 (E_RNA)
where:
Base-Base interactions energy: -766.902
where: short stacking energy: -302.316
Base-Backbone interact. energy: 5.028
local terms energy: -300.496953
where:
bonds (distance) C4'-P energy: -65.555
bonds (distance) P-C4' energy: -49.854
flat angles C4'-P-C4' energy: -66.612
flat angles P-C4'-P energy: -37.175
tors. eta vs tors. theta energy: -81.301
Dist. restrs. and SS energy: 11.544 (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: 6
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -990.325528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.325528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.031792 (E_RNA)
where:
Base-Base interactions energy: -708.087
where: short stacking energy: -296.575
Base-Backbone interact. energy: 0.048
local terms energy: -284.992709
where:
bonds (distance) C4'-P energy: -56.680
bonds (distance) P-C4' energy: -46.048
flat angles C4'-P-C4' energy: -49.911
flat angles P-C4'-P energy: -42.825
tors. eta vs tors. theta energy: -89.529
Dist. restrs. and SS energy: 2.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -814.017080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.017080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.823791 (E_RNA)
where:
Base-Base interactions energy: -573.001
where: short stacking energy: -226.868
Base-Backbone interact. energy: -0.919
local terms energy: -248.903278
where:
bonds (distance) C4'-P energy: -54.370
bonds (distance) P-C4' energy: -59.201
flat angles C4'-P-C4' energy: -46.217
flat angles P-C4'-P energy: -28.721
tors. eta vs tors. theta energy: -60.394
Dist. restrs. and SS energy: 8.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1297.497715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.497715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.978636 (E_RNA)
where:
Base-Base interactions energy: -910.192
where: short stacking energy: -368.780
Base-Backbone interact. energy: 0.430
local terms energy: -388.216163
where:
bonds (distance) C4'-P energy: -65.713
bonds (distance) P-C4' energy: -74.306
flat angles C4'-P-C4' energy: -82.131
flat angles P-C4'-P energy: -61.351
tors. eta vs tors. theta energy: -104.715
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: 2, replica: 7
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -1262.516939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.516939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.236560 (E_RNA)
where:
Base-Base interactions energy: -890.171
where: short stacking energy: -345.172
Base-Backbone interact. energy: -0.881
local terms energy: -372.184552
where:
bonds (distance) C4'-P energy: -70.849
bonds (distance) P-C4' energy: -77.007
flat angles C4'-P-C4' energy: -73.770
flat angles P-C4'-P energy: -52.715
tors. eta vs tors. theta energy: -97.844
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: 3, replica: 4
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -1206.129943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.129943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.952002 (E_RNA)
where:
Base-Base interactions energy: -864.683
where: short stacking energy: -356.511
Base-Backbone interact. energy: -0.356
local terms energy: -341.912906
where:
bonds (distance) C4'-P energy: -57.936
bonds (distance) P-C4' energy: -52.171
flat angles C4'-P-C4' energy: -75.627
flat angles P-C4'-P energy: -54.094
tors. eta vs tors. theta energy: -102.085
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: 5
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -1190.273290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.273290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.872780 (E_RNA)
where:
Base-Base interactions energy: -847.323
where: short stacking energy: -346.198
Base-Backbone interact. energy: 4.934
local terms energy: -348.483737
where:
bonds (distance) C4'-P energy: -61.603
bonds (distance) P-C4' energy: -61.770
flat angles C4'-P-C4' energy: -71.848
flat angles P-C4'-P energy: -56.339
tors. eta vs tors. theta energy: -96.923
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: 5, replica: 3
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -1100.123823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.123823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.523306 (E_RNA)
where:
Base-Base interactions energy: -785.840
where: short stacking energy: -317.869
Base-Backbone interact. energy: -1.314
local terms energy: -313.369343
where:
bonds (distance) C4'-P energy: -44.777
bonds (distance) P-C4' energy: -59.544
flat angles C4'-P-C4' energy: -80.045
flat angles P-C4'-P energy: -51.719
tors. eta vs tors. theta energy: -77.285
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: 8
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -1044.848648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.848648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.119991 (E_RNA)
where:
Base-Base interactions energy: -747.464
where: short stacking energy: -288.367
Base-Backbone interact. energy: -0.801
local terms energy: -301.855046
where:
bonds (distance) C4'-P energy: -52.772
bonds (distance) P-C4' energy: -58.587
flat angles C4'-P-C4' energy: -62.419
flat angles P-C4'-P energy: -41.933
tors. eta vs tors. theta energy: -86.143
Dist. restrs. and SS energy: 5.271 (S_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: 413
Temperature: 1.285714
Total energy: -971.529471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.529471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.529443 (E_RNA)
where:
Base-Base interactions energy: -686.869
where: short stacking energy: -278.572
Base-Backbone interact. energy: 1.430
local terms energy: -289.090540
where:
bonds (distance) C4'-P energy: -50.878
bonds (distance) P-C4' energy: -62.376
flat angles C4'-P-C4' energy: -63.065
flat angles P-C4'-P energy: -40.358
tors. eta vs tors. theta energy: -72.413
Dist. restrs. and SS energy: 3.000 (S_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: 413
Temperature: 1.350000
Total energy: -871.205222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.205222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.705686 (E_RNA)
where:
Base-Base interactions energy: -619.830
where: short stacking energy: -250.002
Base-Backbone interact. energy: -0.135
local terms energy: -265.741079
where:
bonds (distance) C4'-P energy: -48.102
bonds (distance) P-C4' energy: -60.009
flat angles C4'-P-C4' energy: -58.840
flat angles P-C4'-P energy: -28.800
tors. eta vs tors. theta energy: -69.989
Dist. restrs. and SS energy: 14.500 (S_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: 414
Temperature: 0.900000
Total energy: -1265.520647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.520647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.163294 (E_RNA)
where:
Base-Base interactions energy: -900.783
where: short stacking energy: -344.028
Base-Backbone interact. energy: -0.969
local terms energy: -364.411344
where:
bonds (distance) C4'-P energy: -68.568
bonds (distance) P-C4' energy: -68.492
flat angles C4'-P-C4' energy: -78.250
flat angles P-C4'-P energy: -50.969
tors. eta vs tors. theta energy: -98.132
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: 2, replica: 7
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -1248.945514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.945514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.503121 (E_RNA)
where:
Base-Base interactions energy: -890.353
where: short stacking energy: -348.522
Base-Backbone interact. energy: -0.360
local terms energy: -358.790568
where:
bonds (distance) C4'-P energy: -59.365
bonds (distance) P-C4' energy: -68.125
flat angles C4'-P-C4' energy: -77.347
flat angles P-C4'-P energy: -54.293
tors. eta vs tors. theta energy: -99.661
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: 3, replica: 4
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -1195.890292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.890292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.714115 (E_RNA)
where:
Base-Base interactions energy: -839.155
where: short stacking energy: -353.031
Base-Backbone interact. energy: -0.294
local terms energy: -357.265724
where:
bonds (distance) C4'-P energy: -63.211
bonds (distance) P-C4' energy: -62.272
flat angles C4'-P-C4' energy: -71.976
flat angles P-C4'-P energy: -53.802
tors. eta vs tors. theta energy: -106.005
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: 4, replica: 5
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -1185.954126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.954126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.551983 (E_RNA)
where:
Base-Base interactions energy: -858.614
where: short stacking energy: -347.196
Base-Backbone interact. energy: -0.285
local terms energy: -327.652297
where:
bonds (distance) C4'-P energy: -55.406
bonds (distance) P-C4' energy: -40.891
flat angles C4'-P-C4' energy: -75.425
flat angles P-C4'-P energy: -48.753
tors. eta vs tors. theta energy: -107.177
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: 5, replica: 3
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -1103.227333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.227333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.071363 (E_RNA)
where:
Base-Base interactions energy: -794.725
where: short stacking energy: -315.758
Base-Backbone interact. energy: -1.220
local terms energy: -308.126887
where:
bonds (distance) C4'-P energy: -50.839
bonds (distance) P-C4' energy: -53.184
flat angles C4'-P-C4' energy: -69.727
flat angles P-C4'-P energy: -45.997
tors. eta vs tors. theta energy: -88.380
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: 6, replica: 8
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -1071.211304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.211304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.934704 (E_RNA)
where:
Base-Base interactions energy: -752.575
where: short stacking energy: -302.279
Base-Backbone interact. energy: 0.524
local terms energy: -324.883688
where:
bonds (distance) C4'-P energy: -60.028
bonds (distance) P-C4' energy: -59.422
flat angles C4'-P-C4' energy: -63.567
flat angles P-C4'-P energy: -51.666
tors. eta vs tors. theta energy: -90.201
Dist. restrs. and SS energy: 5.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -956.063105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.063105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.842721 (E_RNA)
where:
Base-Base interactions energy: -684.560
where: short stacking energy: -275.114
Base-Backbone interact. energy: 0.421
local terms energy: -276.703904
where:
bonds (distance) C4'-P energy: -53.076
bonds (distance) P-C4' energy: -55.543
flat angles C4'-P-C4' energy: -64.119
flat angles P-C4'-P energy: -36.222
tors. eta vs tors. theta energy: -67.745
Dist. restrs. and SS energy: 4.780 (S_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: 414
Temperature: 1.350000
Total energy: -845.303108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.303108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.546627 (E_RNA)
where:
Base-Base interactions energy: -620.984
where: short stacking energy: -232.286
Base-Backbone interact. energy: -0.515
local terms energy: -235.047266
where:
bonds (distance) C4'-P energy: -43.149
bonds (distance) P-C4' energy: -42.897
flat angles C4'-P-C4' energy: -56.471
flat angles P-C4'-P energy: -30.516
tors. eta vs tors. theta energy: -62.015
Dist. restrs. and SS energy: 11.244 (S_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: 415
Temperature: 0.900000
Total energy: -1287.709443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.709443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.507002 (E_RNA)
where:
Base-Base interactions energy: -921.479
where: short stacking energy: -388.339
Base-Backbone interact. energy: -1.203
local terms energy: -365.824967
where:
bonds (distance) C4'-P energy: -59.606
bonds (distance) P-C4' energy: -63.911
flat angles C4'-P-C4' energy: -80.398
flat angles P-C4'-P energy: -54.408
tors. eta vs tors. theta energy: -107.501
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -1247.594302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.594302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.113267 (E_RNA)
where:
Base-Base interactions energy: -895.066
where: short stacking energy: -352.511
Base-Backbone interact. energy: -0.200
local terms energy: -352.847633
where:
bonds (distance) C4'-P energy: -56.335
bonds (distance) P-C4' energy: -63.306
flat angles C4'-P-C4' energy: -77.759
flat angles P-C4'-P energy: -57.007
tors. eta vs tors. theta energy: -98.441
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: 3, replica: 4
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -1192.161900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.161900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.635153 (E_RNA)
where:
Base-Base interactions energy: -844.550
where: short stacking energy: -353.258
Base-Backbone interact. energy: -0.719
local terms energy: -347.366059
where:
bonds (distance) C4'-P energy: -53.637
bonds (distance) P-C4' energy: -67.674
flat angles C4'-P-C4' energy: -80.918
flat angles P-C4'-P energy: -44.685
tors. eta vs tors. theta energy: -100.453
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: 5
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -1164.381539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.381539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.488366 (E_RNA)
where:
Base-Base interactions energy: -820.568
where: short stacking energy: -322.026
Base-Backbone interact. energy: -0.900
local terms energy: -344.019968
where:
bonds (distance) C4'-P energy: -59.980
bonds (distance) P-C4' energy: -59.439
flat angles C4'-P-C4' energy: -73.094
flat angles P-C4'-P energy: -53.694
tors. eta vs tors. theta energy: -97.813
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: 5, replica: 3
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -1101.682287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.682287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.670902 (E_RNA)
where:
Base-Base interactions energy: -784.611
where: short stacking energy: -306.917
Base-Backbone interact. energy: -1.380
local terms energy: -316.679344
where:
bonds (distance) C4'-P energy: -55.648
bonds (distance) P-C4' energy: -56.014
flat angles C4'-P-C4' energy: -66.645
flat angles P-C4'-P energy: -47.239
tors. eta vs tors. theta energy: -91.132
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: 6, replica: 8
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -1055.274317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.274317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.166881 (E_RNA)
where:
Base-Base interactions energy: -749.249
where: short stacking energy: -298.708
Base-Backbone interact. energy: -0.809
local terms energy: -312.109046
where:
bonds (distance) C4'-P energy: -51.077
bonds (distance) P-C4' energy: -62.914
flat angles C4'-P-C4' energy: -78.831
flat angles P-C4'-P energy: -37.370
tors. eta vs tors. theta energy: -81.916
Dist. restrs. and SS energy: 6.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -955.502435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.502435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.854882 (E_RNA)
where:
Base-Base interactions energy: -701.762
where: short stacking energy: -285.055
Base-Backbone interact. energy: -0.419
local terms energy: -256.673976
where:
bonds (distance) C4'-P energy: -46.847
bonds (distance) P-C4' energy: -49.166
flat angles C4'-P-C4' energy: -55.361
flat angles P-C4'-P energy: -32.243
tors. eta vs tors. theta energy: -73.056
Dist. restrs. and SS energy: 3.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -842.421758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.421758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.770500 (E_RNA)
where:
Base-Base interactions energy: -608.993
where: short stacking energy: -225.797
Base-Backbone interact. energy: -1.336
local terms energy: -244.441481
where:
bonds (distance) C4'-P energy: -57.668
bonds (distance) P-C4' energy: -48.547
flat angles C4'-P-C4' energy: -64.313
flat angles P-C4'-P energy: -18.786
tors. eta vs tors. theta energy: -55.128
Dist. restrs. and SS energy: 12.349 (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: 7
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1303.050748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.050748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.850324 (E_RNA)
where:
Base-Base interactions energy: -923.124
where: short stacking energy: -386.671
Base-Backbone interact. energy: -1.329
local terms energy: -379.396989
where:
bonds (distance) C4'-P energy: -62.999
bonds (distance) P-C4' energy: -68.677
flat angles C4'-P-C4' energy: -79.661
flat angles P-C4'-P energy: -57.636
tors. eta vs tors. theta energy: -110.424
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -1275.426053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.426053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.882071 (E_RNA)
where:
Base-Base interactions energy: -903.044
where: short stacking energy: -374.453
Base-Backbone interact. energy: -0.879
local terms energy: -371.959296
where:
bonds (distance) C4'-P energy: -59.073
bonds (distance) P-C4' energy: -66.129
flat angles C4'-P-C4' energy: -82.057
flat angles P-C4'-P energy: -59.313
tors. eta vs tors. theta energy: -105.388
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: 3, replica: 4
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -1209.117441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.117441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.092937 (E_RNA)
where:
Base-Base interactions energy: -866.316
where: short stacking energy: -368.394
Base-Backbone interact. energy: -1.363
local terms energy: -342.413738
where:
bonds (distance) C4'-P energy: -58.071
bonds (distance) P-C4' energy: -53.073
flat angles C4'-P-C4' energy: -67.770
flat angles P-C4'-P energy: -56.862
tors. eta vs tors. theta energy: -106.638
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: 4, replica: 5
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -1163.422070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.422070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.908311 (E_RNA)
where:
Base-Base interactions energy: -827.981
where: short stacking energy: -343.726
Base-Backbone interact. energy: 1.623
local terms energy: -337.550754
where:
bonds (distance) C4'-P energy: -65.778
bonds (distance) P-C4' energy: -49.409
flat angles C4'-P-C4' energy: -72.347
flat angles P-C4'-P energy: -50.417
tors. eta vs tors. theta energy: -99.600
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: 3
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -1113.567712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.567712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.035377 (E_RNA)
where:
Base-Base interactions energy: -793.836
where: short stacking energy: -324.528
Base-Backbone interact. energy: -0.119
local terms energy: -320.080320
where:
bonds (distance) C4'-P energy: -66.516
bonds (distance) P-C4' energy: -51.944
flat angles C4'-P-C4' energy: -72.534
flat angles P-C4'-P energy: -35.205
tors. eta vs tors. theta energy: -93.881
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: 6, replica: 8
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -1091.868534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.868534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.540492 (E_RNA)
where:
Base-Base interactions energy: -782.163
where: short stacking energy: -303.248
Base-Backbone interact. energy: -0.998
local terms energy: -318.379381
where:
bonds (distance) C4'-P energy: -49.755
bonds (distance) P-C4' energy: -58.043
flat angles C4'-P-C4' energy: -64.242
flat angles P-C4'-P energy: -55.276
tors. eta vs tors. theta energy: -91.064
Dist. restrs. and SS energy: 9.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -972.585466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.585466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.737916 (E_RNA)
where:
Base-Base interactions energy: -678.715
where: short stacking energy: -272.376
Base-Backbone interact. energy: 4.920
local terms energy: -300.942549
where:
bonds (distance) C4'-P energy: -51.814
bonds (distance) P-C4' energy: -67.198
flat angles C4'-P-C4' energy: -68.360
flat angles P-C4'-P energy: -40.785
tors. eta vs tors. theta energy: -72.786
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -835.619947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.619947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.463839 (E_RNA)
where:
Base-Base interactions energy: -601.311
where: short stacking energy: -231.252
Base-Backbone interact. energy: -0.766
local terms energy: -242.386864
where:
bonds (distance) C4'-P energy: -52.829
bonds (distance) P-C4' energy: -53.122
flat angles C4'-P-C4' energy: -48.527
flat angles P-C4'-P energy: -31.230
tors. eta vs tors. theta energy: -56.679
Dist. restrs. and SS energy: 8.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1292.134199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.134199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.670760 (E_RNA)
where:
Base-Base interactions energy: -912.198
where: short stacking energy: -371.187
Base-Backbone interact. energy: -1.664
local terms energy: -378.808753
where:
bonds (distance) C4'-P energy: -71.015
bonds (distance) P-C4' energy: -60.700
flat angles C4'-P-C4' energy: -76.049
flat angles P-C4'-P energy: -60.120
tors. eta vs tors. theta energy: -110.925
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: 2, replica: 1
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -1265.452248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.452248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.966630 (E_RNA)
where:
Base-Base interactions energy: -894.240
where: short stacking energy: -366.672
Base-Backbone interact. energy: -0.227
local terms energy: -371.498852
where:
bonds (distance) C4'-P energy: -63.559
bonds (distance) P-C4' energy: -70.641
flat angles C4'-P-C4' energy: -69.789
flat angles P-C4'-P energy: -59.611
tors. eta vs tors. theta energy: -107.898
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: 4
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -1210.578624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.578624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.472914 (E_RNA)
where:
Base-Base interactions energy: -851.469
where: short stacking energy: -359.891
Base-Backbone interact. energy: -0.078
local terms energy: -359.925330
where:
bonds (distance) C4'-P energy: -66.619
bonds (distance) P-C4' energy: -64.277
flat angles C4'-P-C4' energy: -76.501
flat angles P-C4'-P energy: -38.770
tors. eta vs tors. theta energy: -113.759
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: 4, replica: 5
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -1138.752515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.752515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.832883 (E_RNA)
where:
Base-Base interactions energy: -807.389
where: short stacking energy: -328.718
Base-Backbone interact. energy: 1.292
local terms energy: -333.736182
where:
bonds (distance) C4'-P energy: -51.774
bonds (distance) P-C4' energy: -63.530
flat angles C4'-P-C4' energy: -61.943
flat angles P-C4'-P energy: -50.375
tors. eta vs tors. theta energy: -106.113
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -1114.464955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.464955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.128854 (E_RNA)
where:
Base-Base interactions energy: -777.758
where: short stacking energy: -324.031
Base-Backbone interact. energy: -1.144
local terms energy: -337.227090
where:
bonds (distance) C4'-P energy: -56.047
bonds (distance) P-C4' energy: -66.758
flat angles C4'-P-C4' energy: -68.851
flat angles P-C4'-P energy: -53.154
tors. eta vs tors. theta energy: -92.417
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -1077.872847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.872847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.694672 (E_RNA)
where:
Base-Base interactions energy: -748.792
where: short stacking energy: -302.339
Base-Backbone interact. energy: -1.321
local terms energy: -336.581813
where:
bonds (distance) C4'-P energy: -64.357
bonds (distance) P-C4' energy: -63.014
flat angles C4'-P-C4' energy: -65.757
flat angles P-C4'-P energy: -52.258
tors. eta vs tors. theta energy: -91.197
Dist. restrs. and SS energy: 8.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -959.064075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.064075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.991836 (E_RNA)
where:
Base-Base interactions energy: -698.572
where: short stacking energy: -287.263
Base-Backbone interact. energy: 2.210
local terms energy: -267.629374
where:
bonds (distance) C4'-P energy: -46.278
bonds (distance) P-C4' energy: -50.247
flat angles C4'-P-C4' energy: -58.541
flat angles P-C4'-P energy: -36.169
tors. eta vs tors. theta energy: -76.395
Dist. restrs. and SS energy: 4.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -795.573148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.573148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.462480 (E_RNA)
where:
Base-Base interactions energy: -583.443
where: short stacking energy: -234.286
Base-Backbone interact. energy: 3.855
local terms energy: -229.874361
where:
bonds (distance) C4'-P energy: -36.928
bonds (distance) P-C4' energy: -65.429
flat angles C4'-P-C4' energy: -43.933
flat angles P-C4'-P energy: -30.889
tors. eta vs tors. theta energy: -52.696
Dist. restrs. and SS energy: 13.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1300.677091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.677091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.018241 (E_RNA)
where:
Base-Base interactions energy: -935.178
where: short stacking energy: -382.369
Base-Backbone interact. energy: -0.391
local terms energy: -365.448982
where:
bonds (distance) C4'-P energy: -63.784
bonds (distance) P-C4' energy: -58.017
flat angles C4'-P-C4' energy: -78.634
flat angles P-C4'-P energy: -60.897
tors. eta vs tors. theta energy: -104.116
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: 2, replica: 1
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -1247.853257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.853257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.212855 (E_RNA)
where:
Base-Base interactions energy: -878.922
where: short stacking energy: -356.210
Base-Backbone interact. energy: -0.622
local terms energy: -368.668868
where:
bonds (distance) C4'-P energy: -60.980
bonds (distance) P-C4' energy: -68.011
flat angles C4'-P-C4' energy: -79.315
flat angles P-C4'-P energy: -54.655
tors. eta vs tors. theta energy: -105.708
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: 3, replica: 4
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -1200.184197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.184197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.286250 (E_RNA)
where:
Base-Base interactions energy: -867.620
where: short stacking energy: -374.216
Base-Backbone interact. energy: -0.422
local terms energy: -333.244716
where:
bonds (distance) C4'-P energy: -59.769
bonds (distance) P-C4' energy: -45.667
flat angles C4'-P-C4' energy: -67.120
flat angles P-C4'-P energy: -46.114
tors. eta vs tors. theta energy: -114.575
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: 4, replica: 5
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -1154.479170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.479170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.165698 (E_RNA)
where:
Base-Base interactions energy: -838.580
where: short stacking energy: -346.157
Base-Backbone interact. energy: -1.221
local terms energy: -315.363871
where:
bonds (distance) C4'-P energy: -54.615
bonds (distance) P-C4' energy: -58.599
flat angles C4'-P-C4' energy: -67.093
flat angles P-C4'-P energy: -35.261
tors. eta vs tors. theta energy: -99.795
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: 5, replica: 3
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -1109.320198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.320198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.462520 (E_RNA)
where:
Base-Base interactions energy: -785.216
where: short stacking energy: -324.912
Base-Backbone interact. energy: -0.475
local terms energy: -324.771484
where:
bonds (distance) C4'-P energy: -63.396
bonds (distance) P-C4' energy: -60.626
flat angles C4'-P-C4' energy: -71.543
flat angles P-C4'-P energy: -38.190
tors. eta vs tors. theta energy: -91.016
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -1037.741242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.741242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.142969 (E_RNA)
where:
Base-Base interactions energy: -738.076
where: short stacking energy: -289.564
Base-Backbone interact. energy: -1.349
local terms energy: -311.717477
where:
bonds (distance) C4'-P energy: -57.278
bonds (distance) P-C4' energy: -65.508
flat angles C4'-P-C4' energy: -68.859
flat angles P-C4'-P energy: -29.349
tors. eta vs tors. theta energy: -90.722
Dist. restrs. and SS energy: 13.402 (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: 6
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -973.153154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.153154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.760093 (E_RNA)
where:
Base-Base interactions energy: -702.948
where: short stacking energy: -278.164
Base-Backbone interact. energy: -1.918
local terms energy: -271.894002
where:
bonds (distance) C4'-P energy: -40.801
bonds (distance) P-C4' energy: -63.690
flat angles C4'-P-C4' energy: -54.803
flat angles P-C4'-P energy: -41.777
tors. eta vs tors. theta energy: -70.823
Dist. restrs. and SS energy: 3.607 (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: 2
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -763.684504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.684504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.999121 (E_RNA)
where:
Base-Base interactions energy: -555.788
where: short stacking energy: -223.459
Base-Backbone interact. energy: -0.174
local terms energy: -221.037742
where:
bonds (distance) C4'-P energy: -54.387
bonds (distance) P-C4' energy: -50.052
flat angles C4'-P-C4' energy: -44.201
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -49.444
Dist. restrs. and SS energy: 13.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1279.469193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.469193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.585689 (E_RNA)
where:
Base-Base interactions energy: -914.015
where: short stacking energy: -370.275
Base-Backbone interact. energy: -0.296
local terms energy: -367.447533
where:
bonds (distance) C4'-P energy: -62.296
bonds (distance) P-C4' energy: -59.902
flat angles C4'-P-C4' energy: -81.553
flat angles P-C4'-P energy: -57.131
tors. eta vs tors. theta energy: -106.566
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -1244.600650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.600650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.306847 (E_RNA)
where:
Base-Base interactions energy: -874.359
where: short stacking energy: -354.707
Base-Backbone interact. energy: -1.363
local terms energy: -369.585157
where:
bonds (distance) C4'-P energy: -60.662
bonds (distance) P-C4' energy: -67.535
flat angles C4'-P-C4' energy: -76.532
flat angles P-C4'-P energy: -61.228
tors. eta vs tors. theta energy: -103.628
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: 3, replica: 4
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -1190.929531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.929531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.685206 (E_RNA)
where:
Base-Base interactions energy: -841.102
where: short stacking energy: -350.226
Base-Backbone interact. energy: 0.474
local terms energy: -351.056881
where:
bonds (distance) C4'-P energy: -61.960
bonds (distance) P-C4' energy: -60.259
flat angles C4'-P-C4' energy: -76.291
flat angles P-C4'-P energy: -43.576
tors. eta vs tors. theta energy: -108.971
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: 4, replica: 5
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -1160.471450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.471450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.356655 (E_RNA)
where:
Base-Base interactions energy: -808.092
where: short stacking energy: -329.689
Base-Backbone interact. energy: 2.220
local terms energy: -355.484620
where:
bonds (distance) C4'-P energy: -57.750
bonds (distance) P-C4' energy: -69.950
flat angles C4'-P-C4' energy: -70.404
flat angles P-C4'-P energy: -53.463
tors. eta vs tors. theta energy: -103.918
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -1094.488604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.488604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.325201 (E_RNA)
where:
Base-Base interactions energy: -774.772
where: short stacking energy: -306.722
Base-Backbone interact. energy: 0.522
local terms energy: -321.074849
where:
bonds (distance) C4'-P energy: -49.852
bonds (distance) P-C4' energy: -62.603
flat angles C4'-P-C4' energy: -75.455
flat angles P-C4'-P energy: -42.574
tors. eta vs tors. theta energy: -90.592
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: 6, replica: 8
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -1022.388792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.388792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.242086 (E_RNA)
where:
Base-Base interactions energy: -727.031
where: short stacking energy: -295.724
Base-Backbone interact. energy: -0.976
local terms energy: -302.234748
where:
bonds (distance) C4'-P energy: -43.558
bonds (distance) P-C4' energy: -62.983
flat angles C4'-P-C4' energy: -64.992
flat angles P-C4'-P energy: -38.627
tors. eta vs tors. theta energy: -92.074
Dist. restrs. and SS energy: 7.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -933.139811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.139811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.341938 (E_RNA)
where:
Base-Base interactions energy: -656.678
where: short stacking energy: -268.112
Base-Backbone interact. energy: 1.307
local terms energy: -285.970690
where:
bonds (distance) C4'-P energy: -56.399
bonds (distance) P-C4' energy: -64.021
flat angles C4'-P-C4' energy: -60.130
flat angles P-C4'-P energy: -38.092
tors. eta vs tors. theta energy: -67.328
Dist. restrs. and SS energy: 8.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -750.191484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.191484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.009879 (E_RNA)
where:
Base-Base interactions energy: -538.539
where: short stacking energy: -205.812
Base-Backbone interact. energy: 2.088
local terms energy: -236.558981
where:
bonds (distance) C4'-P energy: -53.456
bonds (distance) P-C4' energy: -47.241
flat angles C4'-P-C4' energy: -50.366
flat angles P-C4'-P energy: -37.500
tors. eta vs tors. theta energy: -47.996
Dist. restrs. and SS energy: 22.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1276.337881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.337881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.983579 (E_RNA)
where:
Base-Base interactions energy: -901.661
where: short stacking energy: -359.315
Base-Backbone interact. energy: -0.408
local terms energy: -374.915121
where:
bonds (distance) C4'-P energy: -64.674
bonds (distance) P-C4' energy: -65.616
flat angles C4'-P-C4' energy: -81.971
flat angles P-C4'-P energy: -59.979
tors. eta vs tors. theta energy: -102.674
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: 1
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -1237.214547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.214547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.287185 (E_RNA)
where:
Base-Base interactions energy: -874.713
where: short stacking energy: -354.575
Base-Backbone interact. energy: -1.123
local terms energy: -363.451884
where:
bonds (distance) C4'-P energy: -60.938
bonds (distance) P-C4' energy: -76.852
flat angles C4'-P-C4' energy: -68.882
flat angles P-C4'-P energy: -56.500
tors. eta vs tors. theta energy: -100.281
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -1207.292526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.292526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.451434 (E_RNA)
where:
Base-Base interactions energy: -872.506
where: short stacking energy: -348.344
Base-Backbone interact. energy: -0.520
local terms energy: -335.425625
where:
bonds (distance) C4'-P energy: -56.029
bonds (distance) P-C4' energy: -56.755
flat angles C4'-P-C4' energy: -75.254
flat angles P-C4'-P energy: -50.386
tors. eta vs tors. theta energy: -97.001
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -1173.031965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.031965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.685965 (E_RNA)
where:
Base-Base interactions energy: -827.680
where: short stacking energy: -335.915
Base-Backbone interact. energy: -0.595
local terms energy: -345.411556
where:
bonds (distance) C4'-P energy: -64.694
bonds (distance) P-C4' energy: -58.955
flat angles C4'-P-C4' energy: -76.096
flat angles P-C4'-P energy: -43.042
tors. eta vs tors. theta energy: -102.624
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -1086.831824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.831824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.175858 (E_RNA)
where:
Base-Base interactions energy: -775.473
where: short stacking energy: -303.205
Base-Backbone interact. energy: 0.085
local terms energy: -312.787643
where:
bonds (distance) C4'-P energy: -56.835
bonds (distance) P-C4' energy: -50.062
flat angles C4'-P-C4' energy: -72.732
flat angles P-C4'-P energy: -50.942
tors. eta vs tors. theta energy: -82.215
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: 6, replica: 8
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -1044.749879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.749879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.416581 (E_RNA)
where:
Base-Base interactions energy: -751.832
where: short stacking energy: -310.632
Base-Backbone interact. energy: -0.906
local terms energy: -303.678779
where:
bonds (distance) C4'-P energy: -50.413
bonds (distance) P-C4' energy: -52.927
flat angles C4'-P-C4' energy: -68.616
flat angles P-C4'-P energy: -47.480
tors. eta vs tors. theta energy: -84.243
Dist. restrs. and SS energy: 11.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -952.642802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.642802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.815433 (E_RNA)
where:
Base-Base interactions energy: -671.234
where: short stacking energy: -266.189
Base-Backbone interact. energy: -1.018
local terms energy: -287.563286
where:
bonds (distance) C4'-P energy: -52.925
bonds (distance) P-C4' energy: -64.301
flat angles C4'-P-C4' energy: -64.189
flat angles P-C4'-P energy: -30.196
tors. eta vs tors. theta energy: -75.952
Dist. restrs. and SS energy: 7.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -795.966116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.966116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.496554 (E_RNA)
where:
Base-Base interactions energy: -558.586
where: short stacking energy: -224.246
Base-Backbone interact. energy: -0.422
local terms energy: -257.488454
where:
bonds (distance) C4'-P energy: -58.650
bonds (distance) P-C4' energy: -66.157
flat angles C4'-P-C4' energy: -47.156
flat angles P-C4'-P energy: -34.149
tors. eta vs tors. theta energy: -51.377
Dist. restrs. and SS energy: 20.530 (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: 7
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1279.878540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.878540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.427311 (E_RNA)
where:
Base-Base interactions energy: -917.580
where: short stacking energy: -367.101
Base-Backbone interact. energy: 0.544
local terms energy: -363.391155
where:
bonds (distance) C4'-P energy: -64.349
bonds (distance) P-C4' energy: -61.421
flat angles C4'-P-C4' energy: -78.395
flat angles P-C4'-P energy: -55.515
tors. eta vs tors. theta energy: -103.710
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: 2, replica: 1
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -1250.454429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.454429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.934081 (E_RNA)
where:
Base-Base interactions energy: -913.187
where: short stacking energy: -365.809
Base-Backbone interact. energy: 0.208
local terms energy: -337.954735
where:
bonds (distance) C4'-P energy: -56.686
bonds (distance) P-C4' energy: -66.304
flat angles C4'-P-C4' energy: -67.716
flat angles P-C4'-P energy: -43.924
tors. eta vs tors. theta energy: -103.324
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: 421
Temperature: 1.028571
Total energy: -1214.174137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.174137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.314527 (E_RNA)
where:
Base-Base interactions energy: -878.181
where: short stacking energy: -362.107
Base-Backbone interact. energy: -0.099
local terms energy: -337.034605
where:
bonds (distance) C4'-P energy: -52.490
bonds (distance) P-C4' energy: -51.876
flat angles C4'-P-C4' energy: -76.304
flat angles P-C4'-P energy: -48.957
tors. eta vs tors. theta energy: -107.408
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -1165.108337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.108337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.703484 (E_RNA)
where:
Base-Base interactions energy: -822.135
where: short stacking energy: -335.059
Base-Backbone interact. energy: -0.842
local terms energy: -342.726854
where:
bonds (distance) C4'-P energy: -67.868
bonds (distance) P-C4' energy: -62.378
flat angles C4'-P-C4' energy: -64.342
flat angles P-C4'-P energy: -50.710
tors. eta vs tors. theta energy: -97.429
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: 5, replica: 3
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -1090.654331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.654331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.990003 (E_RNA)
where:
Base-Base interactions energy: -770.009
where: short stacking energy: -326.164
Base-Backbone interact. energy: -2.030
local terms energy: -319.951795
where:
bonds (distance) C4'-P energy: -54.678
bonds (distance) P-C4' energy: -44.809
flat angles C4'-P-C4' energy: -73.064
flat angles P-C4'-P energy: -53.791
tors. eta vs tors. theta energy: -93.609
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -1059.682768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.682768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.882477 (E_RNA)
where:
Base-Base interactions energy: -745.168
where: short stacking energy: -313.049
Base-Backbone interact. energy: 2.388
local terms energy: -323.102356
where:
bonds (distance) C4'-P energy: -55.984
bonds (distance) P-C4' energy: -54.017
flat angles C4'-P-C4' energy: -59.888
flat angles P-C4'-P energy: -53.851
tors. eta vs tors. theta energy: -99.362
Dist. restrs. and SS energy: 6.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -949.157396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.157396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.928373 (E_RNA)
where:
Base-Base interactions energy: -674.323
where: short stacking energy: -265.893
Base-Backbone interact. energy: 1.097
local terms energy: -281.702974
where:
bonds (distance) C4'-P energy: -51.885
bonds (distance) P-C4' energy: -56.194
flat angles C4'-P-C4' energy: -63.889
flat angles P-C4'-P energy: -35.619
tors. eta vs tors. theta energy: -74.116
Dist. restrs. and SS energy: 5.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -747.407234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.407234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.643212 (E_RNA)
where:
Base-Base interactions energy: -527.448
where: short stacking energy: -208.589
Base-Backbone interact. energy: -1.313
local terms energy: -234.882275
where:
bonds (distance) C4'-P energy: -58.524
bonds (distance) P-C4' energy: -55.707
flat angles C4'-P-C4' energy: -43.347
flat angles P-C4'-P energy: -35.117
tors. eta vs tors. theta energy: -42.188
Dist. restrs. and SS energy: 16.236 (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: 7
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1281.911676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.911676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.253548 (E_RNA)
where:
Base-Base interactions energy: -912.085
where: short stacking energy: -376.506
Base-Backbone interact. energy: -0.668
local terms energy: -370.239493
where:
bonds (distance) C4'-P energy: -68.278
bonds (distance) P-C4' energy: -59.314
flat angles C4'-P-C4' energy: -79.794
flat angles P-C4'-P energy: -56.302
tors. eta vs tors. theta energy: -106.552
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -1247.557110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.557110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.454306 (E_RNA)
where:
Base-Base interactions energy: -891.100
where: short stacking energy: -362.286
Base-Backbone interact. energy: -1.338
local terms energy: -356.016207
where:
bonds (distance) C4'-P energy: -52.426
bonds (distance) P-C4' energy: -62.765
flat angles C4'-P-C4' energy: -77.294
flat angles P-C4'-P energy: -53.498
tors. eta vs tors. theta energy: -110.034
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -1205.829716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.829716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.710149 (E_RNA)
where:
Base-Base interactions energy: -853.152
where: short stacking energy: -348.282
Base-Backbone interact. energy: -1.504
local terms energy: -354.054046
where:
bonds (distance) C4'-P energy: -69.946
bonds (distance) P-C4' energy: -64.387
flat angles C4'-P-C4' energy: -72.641
flat angles P-C4'-P energy: -44.376
tors. eta vs tors. theta energy: -102.704
Dist. restrs. and SS energy: 2.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -1161.155638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.155638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.326010 (E_RNA)
where:
Base-Base interactions energy: -817.976
where: short stacking energy: -350.191
Base-Backbone interact. energy: -0.644
local terms energy: -343.705863
where:
bonds (distance) C4'-P energy: -65.487
bonds (distance) P-C4' energy: -59.677
flat angles C4'-P-C4' energy: -68.502
flat angles P-C4'-P energy: -50.224
tors. eta vs tors. theta energy: -99.816
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -1083.129874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.129874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.350011 (E_RNA)
where:
Base-Base interactions energy: -769.675
where: short stacking energy: -328.285
Base-Backbone interact. energy: -2.035
local terms energy: -312.640076
where:
bonds (distance) C4'-P energy: -52.157
bonds (distance) P-C4' energy: -44.784
flat angles C4'-P-C4' energy: -68.369
flat angles P-C4'-P energy: -53.021
tors. eta vs tors. theta energy: -94.309
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: 6, replica: 8
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -1054.163700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.163700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.424982 (E_RNA)
where:
Base-Base interactions energy: -759.608
where: short stacking energy: -300.783
Base-Backbone interact. energy: -1.955
local terms energy: -300.861466
where:
bonds (distance) C4'-P energy: -48.072
bonds (distance) P-C4' energy: -53.034
flat angles C4'-P-C4' energy: -63.435
flat angles P-C4'-P energy: -42.127
tors. eta vs tors. theta energy: -94.194
Dist. restrs. and SS energy: 8.261 (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: 422
Temperature: 1.285714
Total energy: -958.591286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.591286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.430010 (E_RNA)
where:
Base-Base interactions energy: -687.302
where: short stacking energy: -294.608
Base-Backbone interact. energy: -0.423
local terms energy: -274.704902
where:
bonds (distance) C4'-P energy: -47.710
bonds (distance) P-C4' energy: -65.853
flat angles C4'-P-C4' energy: -60.278
flat angles P-C4'-P energy: -29.582
tors. eta vs tors. theta energy: -71.281
Dist. restrs. and SS energy: 3.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -787.885628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.885628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.507770 (E_RNA)
where:
Base-Base interactions energy: -570.712
where: short stacking energy: -227.775
Base-Backbone interact. energy: -1.007
local terms energy: -226.788868
where:
bonds (distance) C4'-P energy: -44.661
bonds (distance) P-C4' energy: -52.129
flat angles C4'-P-C4' energy: -40.209
flat angles P-C4'-P energy: -27.444
tors. eta vs tors. theta energy: -62.346
Dist. restrs. and SS energy: 10.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1279.429214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.429214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.243681 (E_RNA)
where:
Base-Base interactions energy: -906.991
where: short stacking energy: -362.248
Base-Backbone interact. energy: -0.270
local terms energy: -375.243302
where:
bonds (distance) C4'-P energy: -58.268
bonds (distance) P-C4' energy: -71.624
flat angles C4'-P-C4' energy: -78.709
flat angles P-C4'-P energy: -58.681
tors. eta vs tors. theta energy: -107.961
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -1259.628892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.628892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.320723 (E_RNA)
where:
Base-Base interactions energy: -884.013
where: short stacking energy: -364.271
Base-Backbone interact. energy: -1.274
local terms energy: -375.034157
where:
bonds (distance) C4'-P energy: -61.189
bonds (distance) P-C4' energy: -71.813
flat angles C4'-P-C4' energy: -80.199
flat angles P-C4'-P energy: -55.547
tors. eta vs tors. theta energy: -106.286
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: 3, replica: 4
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -1203.724513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.724513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.022060 (E_RNA)
where:
Base-Base interactions energy: -866.667
where: short stacking energy: -353.421
Base-Backbone interact. energy: -1.419
local terms energy: -337.935613
where:
bonds (distance) C4'-P energy: -64.323
bonds (distance) P-C4' energy: -40.729
flat angles C4'-P-C4' energy: -74.612
flat angles P-C4'-P energy: -49.120
tors. eta vs tors. theta energy: -109.152
Dist. restrs. and SS energy: 2.298 (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: 5
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -1163.662922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.662922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.293022 (E_RNA)
where:
Base-Base interactions energy: -822.799
where: short stacking energy: -340.633
Base-Backbone interact. energy: 0.852
local terms energy: -342.345561
where:
bonds (distance) C4'-P energy: -58.339
bonds (distance) P-C4' energy: -70.664
flat angles C4'-P-C4' energy: -63.468
flat angles P-C4'-P energy: -43.533
tors. eta vs tors. theta energy: -106.341
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: 5, replica: 3
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -1073.985212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.985212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.754252 (E_RNA)
where:
Base-Base interactions energy: -770.717
where: short stacking energy: -322.175
Base-Backbone interact. energy: -1.533
local terms energy: -302.504197
where:
bonds (distance) C4'-P energy: -58.502
bonds (distance) P-C4' energy: -45.911
flat angles C4'-P-C4' energy: -69.225
flat angles P-C4'-P energy: -34.904
tors. eta vs tors. theta energy: -93.962
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -961.394459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.394459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.027619 (E_RNA)
where:
Base-Base interactions energy: -673.484
where: short stacking energy: -279.218
Base-Backbone interact. energy: 1.533
local terms energy: -293.076170
where:
bonds (distance) C4'-P energy: -54.961
bonds (distance) P-C4' energy: -58.937
flat angles C4'-P-C4' energy: -63.139
flat angles P-C4'-P energy: -43.369
tors. eta vs tors. theta energy: -72.670
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: 7, replica: 8
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -1009.308055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.308055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.882873 (E_RNA)
where:
Base-Base interactions energy: -725.137
where: short stacking energy: -295.358
Base-Backbone interact. energy: 2.368
local terms energy: -293.113666
where:
bonds (distance) C4'-P energy: -48.978
bonds (distance) P-C4' energy: -54.801
flat angles C4'-P-C4' energy: -59.977
flat angles P-C4'-P energy: -37.163
tors. eta vs tors. theta energy: -92.195
Dist. restrs. and SS energy: 6.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -770.330036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.330036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.020874 (E_RNA)
where:
Base-Base interactions energy: -545.418
where: short stacking energy: -215.856
Base-Backbone interact. energy: 0.686
local terms energy: -242.289331
where:
bonds (distance) C4'-P energy: -50.309
bonds (distance) P-C4' energy: -55.992
flat angles C4'-P-C4' energy: -50.960
flat angles P-C4'-P energy: -36.416
tors. eta vs tors. theta energy: -48.613
Dist. restrs. and SS energy: 16.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1279.488223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.488223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.927882 (E_RNA)
where:
Base-Base interactions energy: -902.797
where: short stacking energy: -369.237
Base-Backbone interact. energy: -0.832
local terms energy: -376.299142
where:
bonds (distance) C4'-P energy: -69.060
bonds (distance) P-C4' energy: -57.403
flat angles C4'-P-C4' energy: -76.030
flat angles P-C4'-P energy: -61.318
tors. eta vs tors. theta energy: -112.488
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: 7
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -1255.026728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.026728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.324102 (E_RNA)
where:
Base-Base interactions energy: -894.785
where: short stacking energy: -354.957
Base-Backbone interact. energy: -0.616
local terms energy: -361.121316
where:
bonds (distance) C4'-P energy: -67.635
bonds (distance) P-C4' energy: -66.973
flat angles C4'-P-C4' energy: -74.116
flat angles P-C4'-P energy: -51.215
tors. eta vs tors. theta energy: -101.183
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -1203.539215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.539215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.510806 (E_RNA)
where:
Base-Base interactions energy: -848.227
where: short stacking energy: -342.252
Base-Backbone interact. energy: -1.347
local terms energy: -355.936311
where:
bonds (distance) C4'-P energy: -61.334
bonds (distance) P-C4' energy: -60.014
flat angles C4'-P-C4' energy: -74.003
flat angles P-C4'-P energy: -55.295
tors. eta vs tors. theta energy: -105.290
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -1191.405283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.405283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.714933 (E_RNA)
where:
Base-Base interactions energy: -830.322
where: short stacking energy: -350.906
Base-Backbone interact. energy: -0.668
local terms energy: -361.725225
where:
bonds (distance) C4'-P energy: -67.758
bonds (distance) P-C4' energy: -66.244
flat angles C4'-P-C4' energy: -71.496
flat angles P-C4'-P energy: -50.558
tors. eta vs tors. theta energy: -105.669
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -1070.517821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.517821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.478663 (E_RNA)
where:
Base-Base interactions energy: -771.187
where: short stacking energy: -321.672
Base-Backbone interact. energy: -0.253
local terms energy: -300.038570
where:
bonds (distance) C4'-P energy: -51.771
bonds (distance) P-C4' energy: -48.855
flat angles C4'-P-C4' energy: -74.289
flat angles P-C4'-P energy: -38.916
tors. eta vs tors. theta energy: -86.206
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: 6, replica: 6
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -957.203006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.203006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.782421 (E_RNA)
where:
Base-Base interactions energy: -687.529
where: short stacking energy: -277.653
Base-Backbone interact. energy: 0.371
local terms energy: -273.624930
where:
bonds (distance) C4'-P energy: -50.745
bonds (distance) P-C4' energy: -53.868
flat angles C4'-P-C4' energy: -65.400
flat angles P-C4'-P energy: -28.312
tors. eta vs tors. theta energy: -75.299
Dist. restrs. and SS energy: 3.579 (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: 424
Temperature: 1.285714
Total energy: -1004.347158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.347158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.328732 (E_RNA)
where:
Base-Base interactions energy: -717.345
where: short stacking energy: -268.920
Base-Backbone interact. energy: -0.838
local terms energy: -291.145208
where:
bonds (distance) C4'-P energy: -49.034
bonds (distance) P-C4' energy: -49.658
flat angles C4'-P-C4' energy: -62.697
flat angles P-C4'-P energy: -45.200
tors. eta vs tors. theta energy: -84.557
Dist. restrs. and SS energy: 4.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -799.236776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.236776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.031429 (E_RNA)
where:
Base-Base interactions energy: -563.280
where: short stacking energy: -217.513
Base-Backbone interact. energy: -1.102
local terms energy: -243.650197
where:
bonds (distance) C4'-P energy: -42.787
bonds (distance) P-C4' energy: -45.284
flat angles C4'-P-C4' energy: -57.762
flat angles P-C4'-P energy: -36.777
tors. eta vs tors. theta energy: -61.040
Dist. restrs. and SS energy: 8.795 (S_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: 425
Temperature: 0.900000
Total energy: -1283.277856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.277856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.857663 (E_RNA)
where:
Base-Base interactions energy: -909.167
where: short stacking energy: -381.383
Base-Backbone interact. energy: -0.574
local terms energy: -375.115909
where:
bonds (distance) C4'-P energy: -60.584
bonds (distance) P-C4' energy: -78.018
flat angles C4'-P-C4' energy: -69.852
flat angles P-C4'-P energy: -58.310
tors. eta vs tors. theta energy: -108.352
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -1283.256404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.256404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.954102 (E_RNA)
where:
Base-Base interactions energy: -938.891
where: short stacking energy: -362.963
Base-Backbone interact. energy: -0.976
local terms energy: -344.087271
where:
bonds (distance) C4'-P energy: -59.954
bonds (distance) P-C4' energy: -61.795
flat angles C4'-P-C4' energy: -59.606
flat angles P-C4'-P energy: -57.614
tors. eta vs tors. theta energy: -105.119
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: 3, replica: 4
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -1181.296236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.296236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.191725 (E_RNA)
where:
Base-Base interactions energy: -845.176
where: short stacking energy: -343.679
Base-Backbone interact. energy: -0.347
local terms energy: -338.669204
where:
bonds (distance) C4'-P energy: -57.827
bonds (distance) P-C4' energy: -54.298
flat angles C4'-P-C4' energy: -73.152
flat angles P-C4'-P energy: -48.934
tors. eta vs tors. theta energy: -104.458
Dist. restrs. and SS energy: 2.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -1193.667259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.667259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.155296 (E_RNA)
where:
Base-Base interactions energy: -846.481
where: short stacking energy: -347.421
Base-Backbone interact. energy: 0.604
local terms energy: -348.278548
where:
bonds (distance) C4'-P energy: -52.799
bonds (distance) P-C4' energy: -68.600
flat angles C4'-P-C4' energy: -67.997
flat angles P-C4'-P energy: -51.144
tors. eta vs tors. theta energy: -107.739
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: 5, replica: 3
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -1086.371734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.371734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.023118 (E_RNA)
where:
Base-Base interactions energy: -776.148
where: short stacking energy: -312.434
Base-Backbone interact. energy: 4.037
local terms energy: -314.912214
where:
bonds (distance) C4'-P energy: -55.538
bonds (distance) P-C4' energy: -65.401
flat angles C4'-P-C4' energy: -64.985
flat angles P-C4'-P energy: -40.111
tors. eta vs tors. theta energy: -88.877
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: 6, replica: 8
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -1019.667540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.667540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.755586 (E_RNA)
where:
Base-Base interactions energy: -734.496
where: short stacking energy: -284.592
Base-Backbone interact. energy: -0.602
local terms energy: -291.657435
where:
bonds (distance) C4'-P energy: -51.680
bonds (distance) P-C4' energy: -54.564
flat angles C4'-P-C4' energy: -69.173
flat angles P-C4'-P energy: -33.946
tors. eta vs tors. theta energy: -82.295
Dist. restrs. and SS energy: 7.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -979.874340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.874340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.876568 (E_RNA)
where:
Base-Base interactions energy: -697.708
where: short stacking energy: -273.913
Base-Backbone interact. energy: 7.107
local terms energy: -291.275917
where:
bonds (distance) C4'-P energy: -55.034
bonds (distance) P-C4' energy: -60.583
flat angles C4'-P-C4' energy: -50.530
flat angles P-C4'-P energy: -49.273
tors. eta vs tors. theta energy: -75.856
Dist. restrs. and SS energy: 2.002 (S_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: 425
Temperature: 1.350000
Total energy: -763.255346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.255346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.252376 (E_RNA)
where:
Base-Base interactions energy: -560.987
where: short stacking energy: -225.263
Base-Backbone interact. energy: -1.762
local terms energy: -215.503757
where:
bonds (distance) C4'-P energy: -41.991
bonds (distance) P-C4' energy: -46.394
flat angles C4'-P-C4' energy: -46.455
flat angles P-C4'-P energy: -38.372
tors. eta vs tors. theta energy: -42.292
Dist. restrs. and SS energy: 14.997 (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: 426
Temperature: 0.900000
Total energy: -1310.692314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.692314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.259125 (E_RNA)
where:
Base-Base interactions energy: -922.601
where: short stacking energy: -381.540
Base-Backbone interact. energy: -0.804
local terms energy: -387.853960
where:
bonds (distance) C4'-P energy: -65.675
bonds (distance) P-C4' energy: -74.504
flat angles C4'-P-C4' energy: -80.212
flat angles P-C4'-P energy: -57.073
tors. eta vs tors. theta energy: -110.390
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: 2, replica: 7
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -1246.903496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.903496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.070184 (E_RNA)
where:
Base-Base interactions energy: -884.402
where: short stacking energy: -364.888
Base-Backbone interact. energy: -0.628
local terms energy: -363.846150
where:
bonds (distance) C4'-P energy: -67.867
bonds (distance) P-C4' energy: -58.442
flat angles C4'-P-C4' energy: -77.795
flat angles P-C4'-P energy: -56.366
tors. eta vs tors. theta energy: -103.376
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -1211.791180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.791180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.623195 (E_RNA)
where:
Base-Base interactions energy: -854.705
where: short stacking energy: -358.162
Base-Backbone interact. energy: -0.713
local terms energy: -357.205577
where:
bonds (distance) C4'-P energy: -66.921
bonds (distance) P-C4' energy: -55.846
flat angles C4'-P-C4' energy: -73.988
flat angles P-C4'-P energy: -50.780
tors. eta vs tors. theta energy: -109.670
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -1196.198117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.198117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.314614 (E_RNA)
where:
Base-Base interactions energy: -841.732
where: short stacking energy: -357.271
Base-Backbone interact. energy: 1.663
local terms energy: -360.245806
where:
bonds (distance) C4'-P energy: -68.464
bonds (distance) P-C4' energy: -57.188
flat angles C4'-P-C4' energy: -74.567
flat angles P-C4'-P energy: -56.035
tors. eta vs tors. theta energy: -103.992
Dist. restrs. and SS energy: 4.116 (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: 3
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -1102.444354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.444354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.182748 (E_RNA)
where:
Base-Base interactions energy: -779.235
where: short stacking energy: -307.655
Base-Backbone interact. energy: -1.208
local terms energy: -322.739188
where:
bonds (distance) C4'-P energy: -60.828
bonds (distance) P-C4' energy: -52.732
flat angles C4'-P-C4' energy: -72.599
flat angles P-C4'-P energy: -45.708
tors. eta vs tors. theta energy: -90.872
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: 6, replica: 8
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -1034.899675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.899675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.418589 (E_RNA)
where:
Base-Base interactions energy: -753.287
where: short stacking energy: -287.910
Base-Backbone interact. energy: 0.890
local terms energy: -288.022412
where:
bonds (distance) C4'-P energy: -55.524
bonds (distance) P-C4' energy: -49.063
flat angles C4'-P-C4' energy: -67.184
flat angles P-C4'-P energy: -40.519
tors. eta vs tors. theta energy: -75.732
Dist. restrs. and SS energy: 5.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -961.205991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.205991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.144788 (E_RNA)
where:
Base-Base interactions energy: -701.014
where: short stacking energy: -286.326
Base-Backbone interact. energy: 1.676
local terms energy: -269.650842
where:
bonds (distance) C4'-P energy: -45.147
bonds (distance) P-C4' energy: -63.443
flat angles C4'-P-C4' energy: -54.922
flat angles P-C4'-P energy: -31.381
tors. eta vs tors. theta energy: -74.759
Dist. restrs. and SS energy: 6.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -787.131333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.131333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.171398 (E_RNA)
where:
Base-Base interactions energy: -562.699
where: short stacking energy: -229.391
Base-Backbone interact. energy: 3.565
local terms energy: -245.037193
where:
bonds (distance) C4'-P energy: -55.316
bonds (distance) P-C4' energy: -46.672
flat angles C4'-P-C4' energy: -58.816
flat angles P-C4'-P energy: -33.370
tors. eta vs tors. theta energy: -50.863
Dist. restrs. and SS energy: 17.040 (S_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: 427
Temperature: 0.900000
Total energy: -1285.512734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.512734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.999925 (E_RNA)
where:
Base-Base interactions energy: -906.115
where: short stacking energy: -362.168
Base-Backbone interact. energy: -0.442
local terms energy: -379.442380
where:
bonds (distance) C4'-P energy: -61.979
bonds (distance) P-C4' energy: -73.733
flat angles C4'-P-C4' energy: -77.644
flat angles P-C4'-P energy: -54.748
tors. eta vs tors. theta energy: -111.339
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -1263.857608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.857608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.601265 (E_RNA)
where:
Base-Base interactions energy: -902.275
where: short stacking energy: -365.246
Base-Backbone interact. energy: -1.749
local terms energy: -360.577163
where:
bonds (distance) C4'-P energy: -51.742
bonds (distance) P-C4' energy: -71.631
flat angles C4'-P-C4' energy: -69.143
flat angles P-C4'-P energy: -60.741
tors. eta vs tors. theta energy: -107.320
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: 3, replica: 5
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -1207.430889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.430889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.069881 (E_RNA)
where:
Base-Base interactions energy: -862.566
where: short stacking energy: -356.007
Base-Backbone interact. energy: -0.720
local terms energy: -344.784174
where:
bonds (distance) C4'-P energy: -47.555
bonds (distance) P-C4' energy: -67.006
flat angles C4'-P-C4' energy: -72.708
flat angles P-C4'-P energy: -54.494
tors. eta vs tors. theta energy: -103.022
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: 4, replica: 4
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -1221.534312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.534312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.711941 (E_RNA)
where:
Base-Base interactions energy: -866.928
where: short stacking energy: -362.199
Base-Backbone interact. energy: -0.139
local terms energy: -356.645119
where:
bonds (distance) C4'-P energy: -61.969
bonds (distance) P-C4' energy: -56.798
flat angles C4'-P-C4' energy: -70.000
flat angles P-C4'-P energy: -55.330
tors. eta vs tors. theta energy: -112.547
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -1063.660523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.660523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.863385 (E_RNA)
where:
Base-Base interactions energy: -751.871
where: short stacking energy: -304.833
Base-Backbone interact. energy: -1.389
local terms energy: -313.599576
where:
bonds (distance) C4'-P energy: -53.676
bonds (distance) P-C4' energy: -57.939
flat angles C4'-P-C4' energy: -67.508
flat angles P-C4'-P energy: -49.841
tors. eta vs tors. theta energy: -84.637
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -1009.257837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.257837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.907439 (E_RNA)
where:
Base-Base interactions energy: -716.328
where: short stacking energy: -286.885
Base-Backbone interact. energy: -0.148
local terms energy: -303.430656
where:
bonds (distance) C4'-P energy: -53.811
bonds (distance) P-C4' energy: -57.557
flat angles C4'-P-C4' energy: -66.707
flat angles P-C4'-P energy: -42.010
tors. eta vs tors. theta energy: -83.346
Dist. restrs. and SS energy: 10.650 (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: 6
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -989.607503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.607503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.515475 (E_RNA)
where:
Base-Base interactions energy: -704.706
where: short stacking energy: -286.526
Base-Backbone interact. energy: 5.107
local terms energy: -295.916715
where:
bonds (distance) C4'-P energy: -46.350
bonds (distance) P-C4' energy: -73.035
flat angles C4'-P-C4' energy: -62.879
flat angles P-C4'-P energy: -40.118
tors. eta vs tors. theta energy: -73.534
Dist. restrs. and SS energy: 5.908 (S_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: 427
Temperature: 1.350000
Total energy: -779.354235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.354235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.802754 (E_RNA)
where:
Base-Base interactions energy: -538.940
where: short stacking energy: -222.498
Base-Backbone interact. energy: -1.146
local terms energy: -249.716770
where:
bonds (distance) C4'-P energy: -47.633
bonds (distance) P-C4' energy: -63.148
flat angles C4'-P-C4' energy: -59.583
flat angles P-C4'-P energy: -25.642
tors. eta vs tors. theta energy: -53.710
Dist. restrs. and SS energy: 10.449 (S_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: 428
Temperature: 0.900000
Total energy: -1277.859102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.859102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.247387 (E_RNA)
where:
Base-Base interactions energy: -909.912
where: short stacking energy: -373.775
Base-Backbone interact. energy: -0.351
local terms energy: -367.984049
where:
bonds (distance) C4'-P energy: -69.415
bonds (distance) P-C4' energy: -52.355
flat angles C4'-P-C4' energy: -84.281
flat angles P-C4'-P energy: -55.634
tors. eta vs tors. theta energy: -106.300
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: 2, replica: 7
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -1256.769711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.769711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.185127 (E_RNA)
where:
Base-Base interactions energy: -901.513
where: short stacking energy: -362.132
Base-Backbone interact. energy: 1.422
local terms energy: -357.094580
where:
bonds (distance) C4'-P energy: -53.914
bonds (distance) P-C4' energy: -63.009
flat angles C4'-P-C4' energy: -80.776
flat angles P-C4'-P energy: -48.943
tors. eta vs tors. theta energy: -110.452
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: 5
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -1199.684001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.684001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.407142 (E_RNA)
where:
Base-Base interactions energy: -847.622
where: short stacking energy: -350.321
Base-Backbone interact. energy: -0.960
local terms energy: -351.825124
where:
bonds (distance) C4'-P energy: -53.051
bonds (distance) P-C4' energy: -60.098
flat angles C4'-P-C4' energy: -73.555
flat angles P-C4'-P energy: -57.626
tors. eta vs tors. theta energy: -107.494
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: 4, replica: 4
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -1172.831808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.831808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.582473 (E_RNA)
where:
Base-Base interactions energy: -854.895
where: short stacking energy: -354.041
Base-Backbone interact. energy: -0.579
local terms energy: -321.108559
where:
bonds (distance) C4'-P energy: -42.117
bonds (distance) P-C4' energy: -58.999
flat angles C4'-P-C4' energy: -73.044
flat angles P-C4'-P energy: -41.681
tors. eta vs tors. theta energy: -105.267
Dist. restrs. and SS energy: 3.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -1097.966758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.966758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.520959 (E_RNA)
where:
Base-Base interactions energy: -790.661
where: short stacking energy: -321.574
Base-Backbone interact. energy: 0.673
local terms energy: -309.533147
where:
bonds (distance) C4'-P energy: -48.280
bonds (distance) P-C4' energy: -63.593
flat angles C4'-P-C4' energy: -66.809
flat angles P-C4'-P energy: -40.492
tors. eta vs tors. theta energy: -90.360
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -1051.610219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.610219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.919943 (E_RNA)
where:
Base-Base interactions energy: -770.055
where: short stacking energy: -315.973
Base-Backbone interact. energy: -0.909
local terms energy: -287.956228
where:
bonds (distance) C4'-P energy: -35.950
bonds (distance) P-C4' energy: -65.358
flat angles C4'-P-C4' energy: -64.141
flat angles P-C4'-P energy: -33.594
tors. eta vs tors. theta energy: -88.913
Dist. restrs. and SS energy: 7.310 (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: 6
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -958.858834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.858834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.507547 (E_RNA)
where:
Base-Base interactions energy: -682.787
where: short stacking energy: -276.227
Base-Backbone interact. energy: 1.012
local terms energy: -278.732592
where:
bonds (distance) C4'-P energy: -42.052
bonds (distance) P-C4' energy: -62.379
flat angles C4'-P-C4' energy: -56.962
flat angles P-C4'-P energy: -40.903
tors. eta vs tors. theta energy: -76.436
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -795.650980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.650980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.325725 (E_RNA)
where:
Base-Base interactions energy: -558.179
where: short stacking energy: -226.827
Base-Backbone interact. energy: 2.433
local terms energy: -257.579342
where:
bonds (distance) C4'-P energy: -55.037
bonds (distance) P-C4' energy: -50.820
flat angles C4'-P-C4' energy: -59.606
flat angles P-C4'-P energy: -37.321
tors. eta vs tors. theta energy: -54.795
Dist. restrs. and SS energy: 17.675 (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: 1
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -1260.451735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.451735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.776557 (E_RNA)
where:
Base-Base interactions energy: -895.197
where: short stacking energy: -365.886
Base-Backbone interact. energy: 0.011
local terms energy: -366.590489
where:
bonds (distance) C4'-P energy: -60.750
bonds (distance) P-C4' energy: -65.958
flat angles C4'-P-C4' energy: -77.820
flat angles P-C4'-P energy: -57.038
tors. eta vs tors. theta energy: -105.024
Dist. restrs. and SS energy: 1.325 (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: 7
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -1285.800208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.800208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.619816 (E_RNA)
where:
Base-Base interactions energy: -911.215
where: short stacking energy: -370.238
Base-Backbone interact. energy: -1.851
local terms energy: -373.553523
where:
bonds (distance) C4'-P energy: -70.876
bonds (distance) P-C4' energy: -60.813
flat angles C4'-P-C4' energy: -75.794
flat angles P-C4'-P energy: -61.397
tors. eta vs tors. theta energy: -104.673
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: 3, replica: 5
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -1228.693141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.693141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.276209 (E_RNA)
where:
Base-Base interactions energy: -864.485
where: short stacking energy: -354.867
Base-Backbone interact. energy: -0.477
local terms energy: -364.313441
where:
bonds (distance) C4'-P energy: -68.958
bonds (distance) P-C4' energy: -59.405
flat angles C4'-P-C4' energy: -74.357
flat angles P-C4'-P energy: -57.498
tors. eta vs tors. theta energy: -104.095
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: 4
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -1174.981291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.981291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.522718 (E_RNA)
where:
Base-Base interactions energy: -832.248
where: short stacking energy: -334.701
Base-Backbone interact. energy: -0.081
local terms energy: -346.193657
where:
bonds (distance) C4'-P energy: -65.007
bonds (distance) P-C4' energy: -52.644
flat angles C4'-P-C4' energy: -68.853
flat angles P-C4'-P energy: -53.123
tors. eta vs tors. theta energy: -106.566
Dist. restrs. and SS energy: 3.541 (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: 3
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -1088.982206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.982206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.025314 (E_RNA)
where:
Base-Base interactions energy: -785.606
where: short stacking energy: -322.024
Base-Backbone interact. energy: -0.965
local terms energy: -303.454223
where:
bonds (distance) C4'-P energy: -50.691
bonds (distance) P-C4' energy: -58.337
flat angles C4'-P-C4' energy: -61.243
flat angles P-C4'-P energy: -41.218
tors. eta vs tors. theta energy: -91.966
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: 6, replica: 8
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -1069.421220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.421220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.297107 (E_RNA)
where:
Base-Base interactions energy: -761.386
where: short stacking energy: -294.198
Base-Backbone interact. energy: -1.298
local terms energy: -313.613230
where:
bonds (distance) C4'-P energy: -51.802
bonds (distance) P-C4' energy: -63.091
flat angles C4'-P-C4' energy: -76.311
flat angles P-C4'-P energy: -38.375
tors. eta vs tors. theta energy: -84.035
Dist. restrs. and SS energy: 6.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -921.290106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.290106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.722580 (E_RNA)
where:
Base-Base interactions energy: -638.181
where: short stacking energy: -256.113
Base-Backbone interact. energy: 2.895
local terms energy: -289.435980
where:
bonds (distance) C4'-P energy: -51.578
bonds (distance) P-C4' energy: -64.972
flat angles C4'-P-C4' energy: -66.132
flat angles P-C4'-P energy: -44.239
tors. eta vs tors. theta energy: -62.514
Dist. restrs. and SS energy: 3.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -836.919362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.919362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.317949 (E_RNA)
where:
Base-Base interactions energy: -600.140
where: short stacking energy: -258.108
Base-Backbone interact. energy: 0.346
local terms energy: -253.523788
where:
bonds (distance) C4'-P energy: -52.215
bonds (distance) P-C4' energy: -53.268
flat angles C4'-P-C4' energy: -62.029
flat angles P-C4'-P energy: -34.094
tors. eta vs tors. theta energy: -51.917
Dist. restrs. and SS energy: 16.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1277.691502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.691502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.285901 (E_RNA)
where:
Base-Base interactions energy: -911.371
where: short stacking energy: -377.129
Base-Backbone interact. energy: -0.992
local terms energy: -365.922948
where:
bonds (distance) C4'-P energy: -60.229
bonds (distance) P-C4' energy: -60.216
flat angles C4'-P-C4' energy: -77.491
flat angles P-C4'-P energy: -60.333
tors. eta vs tors. theta energy: -107.654
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: 2, replica: 1
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -1256.738697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.738697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.913031 (E_RNA)
where:
Base-Base interactions energy: -886.389
where: short stacking energy: -368.865
Base-Backbone interact. energy: -1.158
local terms energy: -370.365650
where:
bonds (distance) C4'-P energy: -61.356
bonds (distance) P-C4' energy: -71.684
flat angles C4'-P-C4' energy: -73.459
flat angles P-C4'-P energy: -55.480
tors. eta vs tors. theta energy: -108.387
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: 3, replica: 4
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -1198.253598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.253598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.527771 (E_RNA)
where:
Base-Base interactions energy: -859.961
where: short stacking energy: -344.576
Base-Backbone interact. energy: -0.326
local terms energy: -340.240888
where:
bonds (distance) C4'-P energy: -42.840
bonds (distance) P-C4' energy: -61.096
flat angles C4'-P-C4' energy: -79.366
flat angles P-C4'-P energy: -50.835
tors. eta vs tors. theta energy: -106.104
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -1182.143211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.143211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.773228 (E_RNA)
where:
Base-Base interactions energy: -851.507
where: short stacking energy: -352.528
Base-Backbone interact. energy: 2.191
local terms energy: -333.456603
where:
bonds (distance) C4'-P energy: -61.240
bonds (distance) P-C4' energy: -57.257
flat angles C4'-P-C4' energy: -63.244
flat angles P-C4'-P energy: -47.669
tors. eta vs tors. theta energy: -104.047
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: 5, replica: 8
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -1107.474320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.474320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.447400 (E_RNA)
where:
Base-Base interactions energy: -808.747
where: short stacking energy: -326.173
Base-Backbone interact. energy: 0.589
local terms energy: -305.289118
where:
bonds (distance) C4'-P energy: -52.135
bonds (distance) P-C4' energy: -62.050
flat angles C4'-P-C4' energy: -64.599
flat angles P-C4'-P energy: -37.198
tors. eta vs tors. theta energy: -89.306
Dist. restrs. and SS energy: 5.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -1065.735082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.735082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.402792 (E_RNA)
where:
Base-Base interactions energy: -763.575
where: short stacking energy: -304.985
Base-Backbone interact. energy: -2.592
local terms energy: -301.236191
where:
bonds (distance) C4'-P energy: -44.380
bonds (distance) P-C4' energy: -69.743
flat angles C4'-P-C4' energy: -59.212
flat angles P-C4'-P energy: -38.821
tors. eta vs tors. theta energy: -89.080
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -923.440404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.440404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.031601 (E_RNA)
where:
Base-Base interactions energy: -643.045
where: short stacking energy: -274.094
Base-Backbone interact. energy: 0.010
local terms energy: -286.995819
where:
bonds (distance) C4'-P energy: -62.258
bonds (distance) P-C4' energy: -56.915
flat angles C4'-P-C4' energy: -61.599
flat angles P-C4'-P energy: -40.642
tors. eta vs tors. theta energy: -65.583
Dist. restrs. and SS energy: 6.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -734.551916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.551916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.868093 (E_RNA)
where:
Base-Base interactions energy: -520.813
where: short stacking energy: -208.772
Base-Backbone interact. energy: 0.601
local terms energy: -237.655155
where:
bonds (distance) C4'-P energy: -59.164
bonds (distance) P-C4' energy: -55.602
flat angles C4'-P-C4' energy: -56.939
flat angles P-C4'-P energy: -27.077
tors. eta vs tors. theta energy: -38.874
Dist. restrs. and SS energy: 23.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1280.910022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.910022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.587267 (E_RNA)
where:
Base-Base interactions energy: -908.665
where: short stacking energy: -370.766
Base-Backbone interact. energy: -0.337
local terms energy: -373.584869
where:
bonds (distance) C4'-P energy: -67.580
bonds (distance) P-C4' energy: -64.570
flat angles C4'-P-C4' energy: -78.474
flat angles P-C4'-P energy: -57.756
tors. eta vs tors. theta energy: -105.205
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -1253.633658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.633658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.496116 (E_RNA)
where:
Base-Base interactions energy: -874.737
where: short stacking energy: -368.098
Base-Backbone interact. energy: -0.391
local terms energy: -379.367938
where:
bonds (distance) C4'-P energy: -70.483
bonds (distance) P-C4' energy: -67.289
flat angles C4'-P-C4' energy: -74.221
flat angles P-C4'-P energy: -58.921
tors. eta vs tors. theta energy: -108.453
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -1199.877131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.877131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.725430 (E_RNA)
where:
Base-Base interactions energy: -852.068
where: short stacking energy: -347.100
Base-Backbone interact. energy: -0.837
local terms energy: -349.820479
where:
bonds (distance) C4'-P energy: -58.244
bonds (distance) P-C4' energy: -56.870
flat angles C4'-P-C4' energy: -75.776
flat angles P-C4'-P energy: -47.672
tors. eta vs tors. theta energy: -111.259
Dist. restrs. and SS energy: 2.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -1105.090404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.090404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.366370 (E_RNA)
where:
Base-Base interactions energy: -778.817
where: short stacking energy: -306.182
Base-Backbone interact. energy: -0.431
local terms energy: -330.118328
where:
bonds (distance) C4'-P energy: -64.880
bonds (distance) P-C4' energy: -60.678
flat angles C4'-P-C4' energy: -73.270
flat angles P-C4'-P energy: -37.931
tors. eta vs tors. theta energy: -93.359
Dist. restrs. and SS energy: 4.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -1159.173627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.173627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.266139 (E_RNA)
where:
Base-Base interactions energy: -808.146
where: short stacking energy: -327.471
Base-Backbone interact. energy: -1.146
local terms energy: -351.973961
where:
bonds (distance) C4'-P energy: -62.754
bonds (distance) P-C4' energy: -68.431
flat angles C4'-P-C4' energy: -73.416
flat angles P-C4'-P energy: -52.844
tors. eta vs tors. theta energy: -94.529
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -1079.636485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.636485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.465006 (E_RNA)
where:
Base-Base interactions energy: -779.215
where: short stacking energy: -309.966
Base-Backbone interact. energy: -0.613
local terms energy: -300.636528
where:
bonds (distance) C4'-P energy: -46.127
bonds (distance) P-C4' energy: -58.520
flat angles C4'-P-C4' energy: -63.927
flat angles P-C4'-P energy: -46.727
tors. eta vs tors. theta energy: -85.336
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -964.416985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.416985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.560735 (E_RNA)
where:
Base-Base interactions energy: -691.950
where: short stacking energy: -289.750
Base-Backbone interact. energy: -0.672
local terms energy: -277.938851
where:
bonds (distance) C4'-P energy: -45.350
bonds (distance) P-C4' energy: -67.929
flat angles C4'-P-C4' energy: -62.492
flat angles P-C4'-P energy: -26.724
tors. eta vs tors. theta energy: -75.444
Dist. restrs. and SS energy: 6.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -805.367449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.367449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.677482 (E_RNA)
where:
Base-Base interactions energy: -564.985
where: short stacking energy: -215.411
Base-Backbone interact. energy: -1.439
local terms energy: -255.253620
where:
bonds (distance) C4'-P energy: -52.256
bonds (distance) P-C4' energy: -56.196
flat angles C4'-P-C4' energy: -56.830
flat angles P-C4'-P energy: -32.848
tors. eta vs tors. theta energy: -57.123
Dist. restrs. and SS energy: 16.310 (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: 7
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1288.494234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.494234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.760959 (E_RNA)
where:
Base-Base interactions energy: -906.966
where: short stacking energy: -370.412
Base-Backbone interact. energy: -1.019
local terms energy: -380.775877
where:
bonds (distance) C4'-P energy: -67.016
bonds (distance) P-C4' energy: -73.297
flat angles C4'-P-C4' energy: -72.754
flat angles P-C4'-P energy: -58.153
tors. eta vs tors. theta energy: -109.557
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: 1
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -1242.727109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.727109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.632083 (E_RNA)
where:
Base-Base interactions energy: -886.096
where: short stacking energy: -362.017
Base-Backbone interact. energy: -0.381
local terms energy: -357.155046
where:
bonds (distance) C4'-P energy: -58.979
bonds (distance) P-C4' energy: -65.036
flat angles C4'-P-C4' energy: -76.465
flat angles P-C4'-P energy: -53.493
tors. eta vs tors. theta energy: -103.183
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: 3, replica: 4
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -1199.477276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.477276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.514762 (E_RNA)
where:
Base-Base interactions energy: -848.293
where: short stacking energy: -358.799
Base-Backbone interact. energy: -0.013
local terms energy: -353.208883
where:
bonds (distance) C4'-P energy: -68.625
bonds (distance) P-C4' energy: -54.864
flat angles C4'-P-C4' energy: -70.381
flat angles P-C4'-P energy: -53.524
tors. eta vs tors. theta energy: -105.815
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -1126.173267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.173267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.790387 (E_RNA)
where:
Base-Base interactions energy: -800.554
where: short stacking energy: -309.188
Base-Backbone interact. energy: 0.373
local terms energy: -331.609756
where:
bonds (distance) C4'-P energy: -61.143
bonds (distance) P-C4' energy: -65.806
flat angles C4'-P-C4' energy: -68.773
flat angles P-C4'-P energy: -47.071
tors. eta vs tors. theta energy: -88.817
Dist. restrs. and SS energy: 5.617 (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: 5
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -1131.670884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.670884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.411179 (E_RNA)
where:
Base-Base interactions energy: -797.403
where: short stacking energy: -317.926
Base-Backbone interact. energy: 0.316
local terms energy: -335.324323
where:
bonds (distance) C4'-P energy: -57.913
bonds (distance) P-C4' energy: -63.359
flat angles C4'-P-C4' energy: -76.501
flat angles P-C4'-P energy: -45.945
tors. eta vs tors. theta energy: -91.606
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: 6, replica: 3
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -1063.007214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.007214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.564589 (E_RNA)
where:
Base-Base interactions energy: -753.436
where: short stacking energy: -310.997
Base-Backbone interact. energy: -1.673
local terms energy: -308.455863
where:
bonds (distance) C4'-P energy: -52.851
bonds (distance) P-C4' energy: -58.014
flat angles C4'-P-C4' energy: -61.517
flat angles P-C4'-P energy: -49.537
tors. eta vs tors. theta energy: -86.536
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: 7, replica: 6
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -933.385560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.385560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.679065 (E_RNA)
where:
Base-Base interactions energy: -682.569
where: short stacking energy: -277.145
Base-Backbone interact. energy: -0.153
local terms energy: -254.957481
where:
bonds (distance) C4'-P energy: -37.846
bonds (distance) P-C4' energy: -56.553
flat angles C4'-P-C4' energy: -57.643
flat angles P-C4'-P energy: -35.959
tors. eta vs tors. theta energy: -66.956
Dist. restrs. and SS energy: 4.294 (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: 2
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -802.461270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.461270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.484405 (E_RNA)
where:
Base-Base interactions energy: -565.146
where: short stacking energy: -223.832
Base-Backbone interact. energy: 0.281
local terms energy: -247.619645
where:
bonds (distance) C4'-P energy: -51.539
bonds (distance) P-C4' energy: -63.831
flat angles C4'-P-C4' energy: -48.975
flat angles P-C4'-P energy: -32.917
tors. eta vs tors. theta energy: -50.357
Dist. restrs. and SS energy: 10.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1289.299823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.299823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.755084 (E_RNA)
where:
Base-Base interactions energy: -919.422
where: short stacking energy: -364.366
Base-Backbone interact. energy: -0.950
local terms energy: -370.383250
where:
bonds (distance) C4'-P energy: -64.179
bonds (distance) P-C4' energy: -70.442
flat angles C4'-P-C4' energy: -73.338
flat angles P-C4'-P energy: -60.320
tors. eta vs tors. theta energy: -102.104
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: 2, replica: 1
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -1252.895166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.895166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.210879 (E_RNA)
where:
Base-Base interactions energy: -886.840
where: short stacking energy: -365.941
Base-Backbone interact. energy: -2.114
local terms energy: -364.257135
where:
bonds (distance) C4'-P energy: -64.166
bonds (distance) P-C4' energy: -69.516
flat angles C4'-P-C4' energy: -77.517
flat angles P-C4'-P energy: -51.211
tors. eta vs tors. theta energy: -101.847
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: 4
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -1183.219945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.219945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.413013 (E_RNA)
where:
Base-Base interactions energy: -835.040
where: short stacking energy: -337.702
Base-Backbone interact. energy: -1.286
local terms energy: -349.086157
where:
bonds (distance) C4'-P energy: -59.648
bonds (distance) P-C4' energy: -69.079
flat angles C4'-P-C4' energy: -69.584
flat angles P-C4'-P energy: -48.822
tors. eta vs tors. theta energy: -101.954
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -1143.802584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.802584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.693257 (E_RNA)
where:
Base-Base interactions energy: -802.050
where: short stacking energy: -323.137
Base-Backbone interact. energy: -1.594
local terms energy: -341.048875
where:
bonds (distance) C4'-P energy: -60.937
bonds (distance) P-C4' energy: -70.537
flat angles C4'-P-C4' energy: -65.078
flat angles P-C4'-P energy: -46.890
tors. eta vs tors. theta energy: -97.608
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -1102.037316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.037316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.667626 (E_RNA)
where:
Base-Base interactions energy: -794.450
where: short stacking energy: -314.237
Base-Backbone interact. energy: 0.260
local terms energy: -313.478280
where:
bonds (distance) C4'-P energy: -48.826
bonds (distance) P-C4' energy: -57.232
flat angles C4'-P-C4' energy: -64.950
flat angles P-C4'-P energy: -49.171
tors. eta vs tors. theta energy: -93.300
Dist. restrs. and SS energy: 5.630 (S_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: 433
Temperature: 1.221429
Total energy: -1054.644701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.644701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.064882 (E_RNA)
where:
Base-Base interactions energy: -742.174
where: short stacking energy: -292.624
Base-Backbone interact. energy: -1.367
local terms energy: -312.523718
where:
bonds (distance) C4'-P energy: -47.291
bonds (distance) P-C4' energy: -67.651
flat angles C4'-P-C4' energy: -66.430
flat angles P-C4'-P energy: -42.137
tors. eta vs tors. theta energy: -89.015
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: 7, replica: 6
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -940.267836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.267836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.858037 (E_RNA)
where:
Base-Base interactions energy: -700.611
where: short stacking energy: -284.253
Base-Backbone interact. energy: -1.736
local terms energy: -242.510627
where:
bonds (distance) C4'-P energy: -49.274
bonds (distance) P-C4' energy: -47.504
flat angles C4'-P-C4' energy: -53.630
flat angles P-C4'-P energy: -22.528
tors. eta vs tors. theta energy: -69.574
Dist. restrs. and SS energy: 4.590 (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: 2
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -814.409510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.409510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.526229 (E_RNA)
where:
Base-Base interactions energy: -592.640
where: short stacking energy: -223.431
Base-Backbone interact. energy: 2.100
local terms energy: -232.986541
where:
bonds (distance) C4'-P energy: -44.044
bonds (distance) P-C4' energy: -52.550
flat angles C4'-P-C4' energy: -44.222
flat angles P-C4'-P energy: -40.643
tors. eta vs tors. theta energy: -51.528
Dist. restrs. and SS energy: 9.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1303.478197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.478197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.583613 (E_RNA)
where:
Base-Base interactions energy: -926.384
where: short stacking energy: -372.673
Base-Backbone interact. energy: 1.039
local terms energy: -379.238404
where:
bonds (distance) C4'-P energy: -71.404
bonds (distance) P-C4' energy: -64.631
flat angles C4'-P-C4' energy: -80.150
flat angles P-C4'-P energy: -58.754
tors. eta vs tors. theta energy: -104.299
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -1246.002142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.002142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.676065 (E_RNA)
where:
Base-Base interactions energy: -880.550
where: short stacking energy: -353.452
Base-Backbone interact. energy: -0.764
local terms energy: -365.362537
where:
bonds (distance) C4'-P energy: -57.701
bonds (distance) P-C4' energy: -75.253
flat angles C4'-P-C4' energy: -66.976
flat angles P-C4'-P energy: -59.705
tors. eta vs tors. theta energy: -105.728
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: 3, replica: 4
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -1197.304405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.304405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.442016 (E_RNA)
where:
Base-Base interactions energy: -840.717
where: short stacking energy: -349.179
Base-Backbone interact. energy: -1.170
local terms energy: -358.554601
where:
bonds (distance) C4'-P energy: -65.426
bonds (distance) P-C4' energy: -61.245
flat angles C4'-P-C4' energy: -74.046
flat angles P-C4'-P energy: -48.087
tors. eta vs tors. theta energy: -109.750
Dist. restrs. and SS energy: 3.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -1163.151988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.151988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.751146 (E_RNA)
where:
Base-Base interactions energy: -828.373
where: short stacking energy: -357.356
Base-Backbone interact. energy: 2.744
local terms energy: -338.122227
where:
bonds (distance) C4'-P energy: -45.212
bonds (distance) P-C4' energy: -72.228
flat angles C4'-P-C4' energy: -76.830
flat angles P-C4'-P energy: -42.079
tors. eta vs tors. theta energy: -101.774
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: 5, replica: 8
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -1110.681381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.681381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.127547 (E_RNA)
where:
Base-Base interactions energy: -795.567
where: short stacking energy: -311.699
Base-Backbone interact. energy: -0.913
local terms energy: -320.647232
where:
bonds (distance) C4'-P energy: -56.034
bonds (distance) P-C4' energy: -61.613
flat angles C4'-P-C4' energy: -63.920
flat angles P-C4'-P energy: -44.904
tors. eta vs tors. theta energy: -94.176
Dist. restrs. and SS energy: 6.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -1069.708735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.708735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.848975 (E_RNA)
where:
Base-Base interactions energy: -766.299
where: short stacking energy: -299.776
Base-Backbone interact. energy: -0.989
local terms energy: -303.560814
where:
bonds (distance) C4'-P energy: -57.608
bonds (distance) P-C4' energy: -52.881
flat angles C4'-P-C4' energy: -64.873
flat angles P-C4'-P energy: -44.703
tors. eta vs tors. theta energy: -83.495
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -963.032867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.032867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.727306 (E_RNA)
where:
Base-Base interactions energy: -687.804
where: short stacking energy: -266.960
Base-Backbone interact. energy: -2.045
local terms energy: -274.878109
where:
bonds (distance) C4'-P energy: -44.762
bonds (distance) P-C4' energy: -52.578
flat angles C4'-P-C4' energy: -61.636
flat angles P-C4'-P energy: -41.818
tors. eta vs tors. theta energy: -74.083
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -799.464972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.464972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.717234 (E_RNA)
where:
Base-Base interactions energy: -581.611
where: short stacking energy: -233.328
Base-Backbone interact. energy: -0.727
local terms energy: -229.379215
where:
bonds (distance) C4'-P energy: -48.848
bonds (distance) P-C4' energy: -58.006
flat angles C4'-P-C4' energy: -42.652
flat angles P-C4'-P energy: -27.952
tors. eta vs tors. theta energy: -51.921
Dist. restrs. and SS energy: 12.252 (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: 7
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1295.256834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.256834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.892408 (E_RNA)
where:
Base-Base interactions energy: -915.564
where: short stacking energy: -364.286
Base-Backbone interact. energy: -1.872
local terms energy: -379.119867
where:
bonds (distance) C4'-P energy: -73.250
bonds (distance) P-C4' energy: -79.185
flat angles C4'-P-C4' energy: -78.787
flat angles P-C4'-P energy: -48.495
tors. eta vs tors. theta energy: -99.403
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -1261.065387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.065387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.793572 (E_RNA)
where:
Base-Base interactions energy: -900.909
where: short stacking energy: -369.115
Base-Backbone interact. energy: -0.576
local terms energy: -360.307844
where:
bonds (distance) C4'-P energy: -48.823
bonds (distance) P-C4' energy: -75.074
flat angles C4'-P-C4' energy: -80.127
flat angles P-C4'-P energy: -48.097
tors. eta vs tors. theta energy: -108.187
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: 3, replica: 4
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -1204.831493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.831493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.053397 (E_RNA)
where:
Base-Base interactions energy: -851.106
where: short stacking energy: -350.658
Base-Backbone interact. energy: -1.212
local terms energy: -353.734825
where:
bonds (distance) C4'-P energy: -64.637
bonds (distance) P-C4' energy: -62.109
flat angles C4'-P-C4' energy: -71.347
flat angles P-C4'-P energy: -51.070
tors. eta vs tors. theta energy: -104.571
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -1138.890956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.890956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.705485 (E_RNA)
where:
Base-Base interactions energy: -815.296
where: short stacking energy: -321.251
Base-Backbone interact. energy: -0.591
local terms energy: -323.818288
where:
bonds (distance) C4'-P energy: -51.322
bonds (distance) P-C4' energy: -55.713
flat angles C4'-P-C4' energy: -72.371
flat angles P-C4'-P energy: -47.935
tors. eta vs tors. theta energy: -96.477
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: 5, replica: 8
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -1105.888624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.888624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.709148 (E_RNA)
where:
Base-Base interactions energy: -782.446
where: short stacking energy: -321.370
Base-Backbone interact. energy: -1.534
local terms energy: -329.729580
where:
bonds (distance) C4'-P energy: -55.594
bonds (distance) P-C4' energy: -59.128
flat angles C4'-P-C4' energy: -70.547
flat angles P-C4'-P energy: -46.860
tors. eta vs tors. theta energy: -97.601
Dist. restrs. and SS energy: 7.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -1060.001268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.001268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.841811 (E_RNA)
where:
Base-Base interactions energy: -773.366
where: short stacking energy: -304.961
Base-Backbone interact. energy: -1.562
local terms energy: -286.913475
where:
bonds (distance) C4'-P energy: -49.076
bonds (distance) P-C4' energy: -52.490
flat angles C4'-P-C4' energy: -59.394
flat angles P-C4'-P energy: -43.449
tors. eta vs tors. theta energy: -82.504
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -927.310159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.310159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.981282 (E_RNA)
where:
Base-Base interactions energy: -678.640
where: short stacking energy: -272.257
Base-Backbone interact. energy: -2.249
local terms energy: -252.092886
where:
bonds (distance) C4'-P energy: -46.780
bonds (distance) P-C4' energy: -48.684
flat angles C4'-P-C4' energy: -62.019
flat angles P-C4'-P energy: -22.817
tors. eta vs tors. theta energy: -71.793
Dist. restrs. and SS energy: 5.671 (S_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: 435
Temperature: 1.350000
Total energy: -825.940325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.940325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.008855 (E_RNA)
where:
Base-Base interactions energy: -559.683
where: short stacking energy: -221.547
Base-Backbone interact. energy: 3.636
local terms energy: -281.961939
where:
bonds (distance) C4'-P energy: -51.956
bonds (distance) P-C4' energy: -66.498
flat angles C4'-P-C4' energy: -58.177
flat angles P-C4'-P energy: -40.835
tors. eta vs tors. theta energy: -64.496
Dist. restrs. and SS energy: 12.069 (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: 7
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1301.036550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.036550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.819106 (E_RNA)
where:
Base-Base interactions energy: -933.637
where: short stacking energy: -376.928
Base-Backbone interact. energy: 1.304
local terms energy: -369.784113
where:
bonds (distance) C4'-P energy: -67.908
bonds (distance) P-C4' energy: -72.597
flat angles C4'-P-C4' energy: -74.013
flat angles P-C4'-P energy: -50.394
tors. eta vs tors. theta energy: -104.872
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -1250.667315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.667315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.212367 (E_RNA)
where:
Base-Base interactions energy: -870.554
where: short stacking energy: -372.200
Base-Backbone interact. energy: -0.205
local terms energy: -381.453270
where:
bonds (distance) C4'-P energy: -72.002
bonds (distance) P-C4' energy: -56.923
flat angles C4'-P-C4' energy: -78.245
flat angles P-C4'-P energy: -56.820
tors. eta vs tors. theta energy: -117.462
Dist. restrs. and SS energy: 1.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -1222.796043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.796043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.644313 (E_RNA)
where:
Base-Base interactions energy: -874.191
where: short stacking energy: -361.635
Base-Backbone interact. energy: -0.203
local terms energy: -352.250319
where:
bonds (distance) C4'-P energy: -49.363
bonds (distance) P-C4' energy: -61.939
flat angles C4'-P-C4' energy: -72.310
flat angles P-C4'-P energy: -63.086
tors. eta vs tors. theta energy: -105.552
Dist. restrs. and SS energy: 3.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -1161.793617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.793617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.536908 (E_RNA)
where:
Base-Base interactions energy: -817.636
where: short stacking energy: -341.878
Base-Backbone interact. energy: -1.363
local terms energy: -343.537740
where:
bonds (distance) C4'-P energy: -57.418
bonds (distance) P-C4' energy: -58.084
flat angles C4'-P-C4' energy: -66.443
flat angles P-C4'-P energy: -59.507
tors. eta vs tors. theta energy: -102.085
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: 5, replica: 3
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -1098.256971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.256971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.239354 (E_RNA)
where:
Base-Base interactions energy: -797.600
where: short stacking energy: -312.406
Base-Backbone interact. energy: -0.521
local terms energy: -301.118633
where:
bonds (distance) C4'-P energy: -57.620
bonds (distance) P-C4' energy: -54.709
flat angles C4'-P-C4' energy: -61.677
flat angles P-C4'-P energy: -43.834
tors. eta vs tors. theta energy: -83.279
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -1100.688772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.688772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.287044 (E_RNA)
where:
Base-Base interactions energy: -778.044
where: short stacking energy: -313.499
Base-Backbone interact. energy: -0.831
local terms energy: -329.411796
where:
bonds (distance) C4'-P energy: -59.744
bonds (distance) P-C4' energy: -55.488
flat angles C4'-P-C4' energy: -69.916
flat angles P-C4'-P energy: -51.221
tors. eta vs tors. theta energy: -93.042
Dist. restrs. and SS energy: 7.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -962.039111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.039111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.202672 (E_RNA)
where:
Base-Base interactions energy: -681.095
where: short stacking energy: -262.962
Base-Backbone interact. energy: -0.498
local terms energy: -286.609382
where:
bonds (distance) C4'-P energy: -48.347
bonds (distance) P-C4' energy: -59.352
flat angles C4'-P-C4' energy: -69.426
flat angles P-C4'-P energy: -40.967
tors. eta vs tors. theta energy: -68.517
Dist. restrs. and SS energy: 6.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -825.064632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.064632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.133162 (E_RNA)
where:
Base-Base interactions energy: -560.956
where: short stacking energy: -222.025
Base-Backbone interact. energy: 3.766
local terms energy: -279.942959
where:
bonds (distance) C4'-P energy: -54.875
bonds (distance) P-C4' energy: -61.752
flat angles C4'-P-C4' energy: -58.645
flat angles P-C4'-P energy: -40.480
tors. eta vs tors. theta energy: -64.191
Dist. restrs. and SS energy: 12.069 (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: 7
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1292.156238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.156238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.559033 (E_RNA)
where:
Base-Base interactions energy: -911.585
where: short stacking energy: -375.490
Base-Backbone interact. energy: -0.845
local terms energy: -380.129505
where:
bonds (distance) C4'-P energy: -69.059
bonds (distance) P-C4' energy: -80.240
flat angles C4'-P-C4' energy: -78.875
flat angles P-C4'-P energy: -49.174
tors. eta vs tors. theta energy: -102.781
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: 2, replica: 1
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -1265.479047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.479047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.476492 (E_RNA)
where:
Base-Base interactions energy: -890.543
where: short stacking energy: -373.041
Base-Backbone interact. energy: -3.191
local terms energy: -372.742436
where:
bonds (distance) C4'-P energy: -61.402
bonds (distance) P-C4' energy: -60.355
flat angles C4'-P-C4' energy: -80.616
flat angles P-C4'-P energy: -54.974
tors. eta vs tors. theta energy: -115.396
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: 3, replica: 4
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -1212.300844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.300844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.852774 (E_RNA)
where:
Base-Base interactions energy: -864.564
where: short stacking energy: -353.897
Base-Backbone interact. energy: -0.448
local terms energy: -348.840038
where:
bonds (distance) C4'-P energy: -63.495
bonds (distance) P-C4' energy: -53.724
flat angles C4'-P-C4' energy: -77.540
flat angles P-C4'-P energy: -47.434
tors. eta vs tors. theta energy: -106.647
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -1150.805522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.805522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.467781 (E_RNA)
where:
Base-Base interactions energy: -812.410
where: short stacking energy: -333.070
Base-Backbone interact. energy: -1.038
local terms energy: -338.019558
where:
bonds (distance) C4'-P energy: -63.406
bonds (distance) P-C4' energy: -63.215
flat angles C4'-P-C4' energy: -65.126
flat angles P-C4'-P energy: -42.694
tors. eta vs tors. theta energy: -103.578
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: 3
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -1082.796277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.796277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.064384 (E_RNA)
where:
Base-Base interactions energy: -772.206
where: short stacking energy: -309.756
Base-Backbone interact. energy: -0.986
local terms energy: -310.873049
where:
bonds (distance) C4'-P energy: -57.741
bonds (distance) P-C4' energy: -47.844
flat angles C4'-P-C4' energy: -65.484
flat angles P-C4'-P energy: -53.647
tors. eta vs tors. theta energy: -86.157
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: 6, replica: 8
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -1078.214307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.214307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.598166 (E_RNA)
where:
Base-Base interactions energy: -778.351
where: short stacking energy: -318.551
Base-Backbone interact. energy: -1.543
local terms energy: -303.704123
where:
bonds (distance) C4'-P energy: -50.305
bonds (distance) P-C4' energy: -54.088
flat angles C4'-P-C4' energy: -61.175
flat angles P-C4'-P energy: -42.238
tors. eta vs tors. theta energy: -95.899
Dist. restrs. and SS energy: 5.384 (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: 6
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -935.586764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.586764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.051273 (E_RNA)
where:
Base-Base interactions energy: -673.508
where: short stacking energy: -271.138
Base-Backbone interact. energy: 1.094
local terms energy: -268.637442
where:
bonds (distance) C4'-P energy: -52.607
bonds (distance) P-C4' energy: -56.679
flat angles C4'-P-C4' energy: -65.360
flat angles P-C4'-P energy: -27.013
tors. eta vs tors. theta energy: -66.978
Dist. restrs. and SS energy: 5.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -782.809860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.809860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.655928 (E_RNA)
where:
Base-Base interactions energy: -578.154
where: short stacking energy: -218.430
Base-Backbone interact. energy: 0.444
local terms energy: -217.946270
where:
bonds (distance) C4'-P energy: -31.065
bonds (distance) P-C4' energy: -64.584
flat angles C4'-P-C4' energy: -46.309
flat angles P-C4'-P energy: -22.622
tors. eta vs tors. theta energy: -53.365
Dist. restrs. and SS energy: 12.846 (S_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: 438
Temperature: 0.900000
Total energy: -1291.861908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.861908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.020106 (E_RNA)
where:
Base-Base interactions energy: -913.911
where: short stacking energy: -384.537
Base-Backbone interact. energy: -1.060
local terms energy: -378.759422
where:
bonds (distance) C4'-P energy: -69.474
bonds (distance) P-C4' energy: -69.870
flat angles C4'-P-C4' energy: -78.302
flat angles P-C4'-P energy: -56.260
tors. eta vs tors. theta energy: -104.854
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -1245.607275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.607275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.253532 (E_RNA)
where:
Base-Base interactions energy: -872.947
where: short stacking energy: -353.554
Base-Backbone interact. energy: 0.440
local terms energy: -373.747160
where:
bonds (distance) C4'-P energy: -65.706
bonds (distance) P-C4' energy: -71.453
flat angles C4'-P-C4' energy: -72.930
flat angles P-C4'-P energy: -52.751
tors. eta vs tors. theta energy: -110.908
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: 3, replica: 4
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -1219.249609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.555340 (E_RNA)
where:
Base-Base interactions energy: -848.504
where: short stacking energy: -347.951
Base-Backbone interact. energy: -0.148
local terms energy: -371.902577
where:
bonds (distance) C4'-P energy: -70.344
bonds (distance) P-C4' energy: -71.651
flat angles C4'-P-C4' energy: -73.269
flat angles P-C4'-P energy: -51.074
tors. eta vs tors. theta energy: -105.564
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -1161.012668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.012668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.320616 (E_RNA)
where:
Base-Base interactions energy: -833.273
where: short stacking energy: -338.185
Base-Backbone interact. energy: -0.881
local terms energy: -328.166801
where:
bonds (distance) C4'-P energy: -57.385
bonds (distance) P-C4' energy: -53.536
flat angles C4'-P-C4' energy: -66.484
flat angles P-C4'-P energy: -49.424
tors. eta vs tors. theta energy: -101.337
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -1104.374888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.374888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.105459 (E_RNA)
where:
Base-Base interactions energy: -781.261
where: short stacking energy: -314.837
Base-Backbone interact. energy: 0.247
local terms energy: -329.092132
where:
bonds (distance) C4'-P energy: -57.299
bonds (distance) P-C4' energy: -64.939
flat angles C4'-P-C4' energy: -65.650
flat angles P-C4'-P energy: -49.573
tors. eta vs tors. theta energy: -91.631
Dist. restrs. and SS energy: 5.731 (S_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: 438
Temperature: 1.221429
Total energy: -1067.898682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.898682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.621308 (E_RNA)
where:
Base-Base interactions energy: -772.600
where: short stacking energy: -310.655
Base-Backbone interact. energy: -1.360
local terms energy: -294.661093
where:
bonds (distance) C4'-P energy: -53.452
bonds (distance) P-C4' energy: -49.266
flat angles C4'-P-C4' energy: -59.347
flat angles P-C4'-P energy: -47.433
tors. eta vs tors. theta energy: -85.164
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: 7, replica: 6
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -939.331376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.331376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.400247 (E_RNA)
where:
Base-Base interactions energy: -677.064
where: short stacking energy: -278.169
Base-Backbone interact. energy: 2.980
local terms energy: -270.292910
where:
bonds (distance) C4'-P energy: -45.992
bonds (distance) P-C4' energy: -52.526
flat angles C4'-P-C4' energy: -63.470
flat angles P-C4'-P energy: -38.744
tors. eta vs tors. theta energy: -69.560
Dist. restrs. and SS energy: 4.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -783.017842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.017842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.529355 (E_RNA)
where:
Base-Base interactions energy: -557.351
where: short stacking energy: -218.829
Base-Backbone interact. energy: 3.111
local terms energy: -246.290266
where:
bonds (distance) C4'-P energy: -47.062
bonds (distance) P-C4' energy: -40.805
flat angles C4'-P-C4' energy: -62.813
flat angles P-C4'-P energy: -45.703
tors. eta vs tors. theta energy: -49.907
Dist. restrs. and SS energy: 17.512 (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: 7
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1273.086593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.086593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.149234 (E_RNA)
where:
Base-Base interactions energy: -901.733
where: short stacking energy: -370.180
Base-Backbone interact. energy: -1.473
local terms energy: -370.943360
where:
bonds (distance) C4'-P energy: -66.440
bonds (distance) P-C4' energy: -65.260
flat angles C4'-P-C4' energy: -81.647
flat angles P-C4'-P energy: -51.851
tors. eta vs tors. theta energy: -105.745
Dist. restrs. and SS energy: 1.063 (S_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: 439
Temperature: 0.964286
Total energy: -1241.451291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.451291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.116917 (E_RNA)
where:
Base-Base interactions energy: -888.357
where: short stacking energy: -362.286
Base-Backbone interact. energy: -0.863
local terms energy: -352.896515
where:
bonds (distance) C4'-P energy: -60.754
bonds (distance) P-C4' energy: -58.435
flat angles C4'-P-C4' energy: -73.481
flat angles P-C4'-P energy: -54.206
tors. eta vs tors. theta energy: -106.021
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: 3, replica: 4
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -1202.752378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.752378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.515876 (E_RNA)
where:
Base-Base interactions energy: -851.276
where: short stacking energy: -349.655
Base-Backbone interact. energy: -0.418
local terms energy: -352.821779
where:
bonds (distance) C4'-P energy: -53.439
bonds (distance) P-C4' energy: -64.502
flat angles C4'-P-C4' energy: -80.816
flat angles P-C4'-P energy: -53.162
tors. eta vs tors. theta energy: -100.904
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -1184.386932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.386932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.137651 (E_RNA)
where:
Base-Base interactions energy: -838.410
where: short stacking energy: -349.401
Base-Backbone interact. energy: -0.885
local terms energy: -345.843182
where:
bonds (distance) C4'-P energy: -54.370
bonds (distance) P-C4' energy: -59.602
flat angles C4'-P-C4' energy: -69.201
flat angles P-C4'-P energy: -50.418
tors. eta vs tors. theta energy: -112.252
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: 8
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -1126.041410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.041410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.307404 (E_RNA)
where:
Base-Base interactions energy: -820.126
where: short stacking energy: -335.905
Base-Backbone interact. energy: -1.086
local terms energy: -311.095117
where:
bonds (distance) C4'-P energy: -54.065
bonds (distance) P-C4' energy: -55.984
flat angles C4'-P-C4' energy: -59.814
flat angles P-C4'-P energy: -48.114
tors. eta vs tors. theta energy: -93.119
Dist. restrs. and SS energy: 6.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -1031.779262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.779262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.318297 (E_RNA)
where:
Base-Base interactions energy: -747.762
where: short stacking energy: -296.327
Base-Backbone interact. energy: 0.647
local terms energy: -285.203674
where:
bonds (distance) C4'-P energy: -50.089
bonds (distance) P-C4' energy: -48.301
flat angles C4'-P-C4' energy: -60.164
flat angles P-C4'-P energy: -41.860
tors. eta vs tors. theta energy: -84.790
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: 7, replica: 6
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -960.781443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.781443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.176474 (E_RNA)
where:
Base-Base interactions energy: -685.391
where: short stacking energy: -274.047
Base-Backbone interact. energy: 0.163
local terms energy: -280.948335
where:
bonds (distance) C4'-P energy: -63.734
bonds (distance) P-C4' energy: -38.600
flat angles C4'-P-C4' energy: -63.743
flat angles P-C4'-P energy: -39.048
tors. eta vs tors. theta energy: -75.823
Dist. restrs. and SS energy: 5.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -745.487974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.487974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.770329 (E_RNA)
where:
Base-Base interactions energy: -531.395
where: short stacking energy: -217.642
Base-Backbone interact. energy: 2.888
local terms energy: -232.263188
where:
bonds (distance) C4'-P energy: -60.267
bonds (distance) P-C4' energy: -48.688
flat angles C4'-P-C4' energy: -43.807
flat angles P-C4'-P energy: -26.561
tors. eta vs tors. theta energy: -52.940
Dist. restrs. and SS energy: 15.282 (S_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: 440
Temperature: 0.900000
Total energy: -1270.245981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.245981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.693956 (E_RNA)
where:
Base-Base interactions energy: -906.002
where: short stacking energy: -381.600
Base-Backbone interact. energy: -1.191
local terms energy: -363.500322
where:
bonds (distance) C4'-P energy: -57.821
bonds (distance) P-C4' energy: -59.942
flat angles C4'-P-C4' energy: -80.826
flat angles P-C4'-P energy: -56.081
tors. eta vs tors. theta energy: -108.831
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: 2, replica: 1
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -1253.409875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.409875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.900225 (E_RNA)
where:
Base-Base interactions energy: -896.689
where: short stacking energy: -350.297
Base-Backbone interact. energy: 0.487
local terms energy: -357.697885
where:
bonds (distance) C4'-P energy: -66.351
bonds (distance) P-C4' energy: -61.498
flat angles C4'-P-C4' energy: -74.498
flat angles P-C4'-P energy: -48.452
tors. eta vs tors. theta energy: -106.899
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: 5
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -1203.278083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.278083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.342054 (E_RNA)
where:
Base-Base interactions energy: -853.853
where: short stacking energy: -349.228
Base-Backbone interact. energy: -0.204
local terms energy: -350.285259
where:
bonds (distance) C4'-P energy: -64.102
bonds (distance) P-C4' energy: -50.835
flat angles C4'-P-C4' energy: -75.177
flat angles P-C4'-P energy: -56.011
tors. eta vs tors. theta energy: -104.160
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: 4, replica: 4
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -1194.241384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.241384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.949838 (E_RNA)
where:
Base-Base interactions energy: -851.905
where: short stacking energy: -351.655
Base-Backbone interact. energy: -0.975
local terms energy: -344.070406
where:
bonds (distance) C4'-P energy: -53.496
bonds (distance) P-C4' energy: -64.773
flat angles C4'-P-C4' energy: -79.839
flat angles P-C4'-P energy: -42.947
tors. eta vs tors. theta energy: -103.015
Dist. restrs. and SS energy: 2.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -1115.534318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.534318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.255604 (E_RNA)
where:
Base-Base interactions energy: -802.637
where: short stacking energy: -330.463
Base-Backbone interact. energy: -1.453
local terms energy: -317.165922
where:
bonds (distance) C4'-P energy: -51.547
bonds (distance) P-C4' energy: -53.469
flat angles C4'-P-C4' energy: -64.565
flat angles P-C4'-P energy: -52.049
tors. eta vs tors. theta energy: -95.537
Dist. restrs. and SS energy: 5.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -1062.620654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.620654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.956502 (E_RNA)
where:
Base-Base interactions energy: -751.557
where: short stacking energy: -307.279
Base-Backbone interact. energy: -1.869
local terms energy: -309.565538
where:
bonds (distance) C4'-P energy: -66.136
bonds (distance) P-C4' energy: -56.007
flat angles C4'-P-C4' energy: -65.440
flat angles P-C4'-P energy: -39.159
tors. eta vs tors. theta energy: -82.823
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -979.502398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.502398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.198464 (E_RNA)
where:
Base-Base interactions energy: -686.408
where: short stacking energy: -265.693
Base-Backbone interact. energy: 1.012
local terms energy: -297.803083
where:
bonds (distance) C4'-P energy: -49.769
bonds (distance) P-C4' energy: -71.149
flat angles C4'-P-C4' energy: -64.887
flat angles P-C4'-P energy: -40.757
tors. eta vs tors. theta energy: -71.240
Dist. restrs. and SS energy: 3.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -721.065897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.065897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.587038 (E_RNA)
where:
Base-Base interactions energy: -492.314
where: short stacking energy: -205.045
Base-Backbone interact. energy: -1.467
local terms energy: -250.806789
where:
bonds (distance) C4'-P energy: -51.920
bonds (distance) P-C4' energy: -52.266
flat angles C4'-P-C4' energy: -59.048
flat angles P-C4'-P energy: -44.492
tors. eta vs tors. theta energy: -43.079
Dist. restrs. and SS energy: 23.521 (S_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: 441
Temperature: 0.900000
Total energy: -1294.119365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.119365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.826881 (E_RNA)
where:
Base-Base interactions energy: -899.658
where: short stacking energy: -376.965
Base-Backbone interact. energy: -2.238
local terms energy: -392.931364
where:
bonds (distance) C4'-P energy: -68.357
bonds (distance) P-C4' energy: -71.303
flat angles C4'-P-C4' energy: -83.146
flat angles P-C4'-P energy: -59.415
tors. eta vs tors. theta energy: -110.710
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: 2, replica: 1
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -1245.350799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.350799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.308051 (E_RNA)
where:
Base-Base interactions energy: -896.575
where: short stacking energy: -352.794
Base-Backbone interact. energy: -1.284
local terms energy: -348.448991
where:
bonds (distance) C4'-P energy: -56.383
bonds (distance) P-C4' energy: -57.646
flat angles C4'-P-C4' energy: -74.825
flat angles P-C4'-P energy: -48.555
tors. eta vs tors. theta energy: -111.040
Dist. restrs. and SS energy: 0.957 (S_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: 441
Temperature: 1.028571
Total energy: -1210.026994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.026994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.068198 (E_RNA)
where:
Base-Base interactions energy: -849.033
where: short stacking energy: -355.378
Base-Backbone interact. energy: -0.767
local terms energy: -361.267987
where:
bonds (distance) C4'-P energy: -59.569
bonds (distance) P-C4' energy: -63.829
flat angles C4'-P-C4' energy: -70.793
flat angles P-C4'-P energy: -60.460
tors. eta vs tors. theta energy: -106.617
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -1170.077498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.077498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.475390 (E_RNA)
where:
Base-Base interactions energy: -850.045
where: short stacking energy: -330.259
Base-Backbone interact. energy: 1.162
local terms energy: -323.592382
where:
bonds (distance) C4'-P energy: -48.540
bonds (distance) P-C4' energy: -52.950
flat angles C4'-P-C4' energy: -71.013
flat angles P-C4'-P energy: -52.514
tors. eta vs tors. theta energy: -98.575
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -1126.362927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.362927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.904851 (E_RNA)
where:
Base-Base interactions energy: -792.194
where: short stacking energy: -330.743
Base-Backbone interact. energy: -1.100
local terms energy: -342.610799
where:
bonds (distance) C4'-P energy: -51.246
bonds (distance) P-C4' energy: -59.689
flat angles C4'-P-C4' energy: -74.807
flat angles P-C4'-P energy: -54.698
tors. eta vs tors. theta energy: -102.171
Dist. restrs. and SS energy: 9.542 (S_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: 441
Temperature: 1.221429
Total energy: -1040.323041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.323041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.056767 (E_RNA)
where:
Base-Base interactions energy: -741.292
where: short stacking energy: -307.263
Base-Backbone interact. energy: -1.652
local terms energy: -299.112596
where:
bonds (distance) C4'-P energy: -42.399
bonds (distance) P-C4' energy: -60.092
flat angles C4'-P-C4' energy: -67.842
flat angles P-C4'-P energy: -46.693
tors. eta vs tors. theta energy: -82.087
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -975.451466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.451466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.608389 (E_RNA)
where:
Base-Base interactions energy: -674.440
where: short stacking energy: -258.153
Base-Backbone interact. energy: 0.406
local terms energy: -304.786584
where:
bonds (distance) C4'-P energy: -62.003
bonds (distance) P-C4' energy: -59.498
flat angles C4'-P-C4' energy: -75.854
flat angles P-C4'-P energy: -37.047
tors. eta vs tors. theta energy: -70.385
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -766.785666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.785666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.449506 (E_RNA)
where:
Base-Base interactions energy: -537.895
where: short stacking energy: -218.138
Base-Backbone interact. energy: -0.851
local terms energy: -245.703960
where:
bonds (distance) C4'-P energy: -52.156
bonds (distance) P-C4' energy: -59.763
flat angles C4'-P-C4' energy: -54.366
flat angles P-C4'-P energy: -31.291
tors. eta vs tors. theta energy: -48.130
Dist. restrs. and SS energy: 17.664 (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: 7
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1295.031041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.031041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.874079 (E_RNA)
where:
Base-Base interactions energy: -914.198
where: short stacking energy: -373.331
Base-Backbone interact. energy: 0.079
local terms energy: -381.755040
where:
bonds (distance) C4'-P energy: -70.296
bonds (distance) P-C4' energy: -63.105
flat angles C4'-P-C4' energy: -74.809
flat angles P-C4'-P energy: -58.830
tors. eta vs tors. theta energy: -114.714
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: 2, replica: 1
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -1255.787646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.787646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.308187 (E_RNA)
where:
Base-Base interactions energy: -889.970
where: short stacking energy: -364.186
Base-Backbone interact. energy: -1.574
local terms energy: -364.763389
where:
bonds (distance) C4'-P energy: -52.374
bonds (distance) P-C4' energy: -74.824
flat angles C4'-P-C4' energy: -78.736
flat angles P-C4'-P energy: -55.107
tors. eta vs tors. theta energy: -103.723
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: 3, replica: 5
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -1215.809544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.809544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.075897 (E_RNA)
where:
Base-Base interactions energy: -854.495
where: short stacking energy: -357.193
Base-Backbone interact. energy: -1.476
local terms energy: -360.104689
where:
bonds (distance) C4'-P energy: -61.184
bonds (distance) P-C4' energy: -63.991
flat angles C4'-P-C4' energy: -74.591
flat angles P-C4'-P energy: -50.111
tors. eta vs tors. theta energy: -110.227
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: 4, replica: 4
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -1198.828121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.828121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.806003 (E_RNA)
where:
Base-Base interactions energy: -852.319
where: short stacking energy: -358.350
Base-Backbone interact. energy: -0.172
local terms energy: -348.314821
where:
bonds (distance) C4'-P energy: -61.275
bonds (distance) P-C4' energy: -63.176
flat angles C4'-P-C4' energy: -68.135
flat angles P-C4'-P energy: -45.905
tors. eta vs tors. theta energy: -109.824
Dist. restrs. and SS energy: 1.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -1103.279507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.279507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.203375 (E_RNA)
where:
Base-Base interactions energy: -793.655
where: short stacking energy: -321.302
Base-Backbone interact. energy: -0.988
local terms energy: -314.560085
where:
bonds (distance) C4'-P energy: -53.703
bonds (distance) P-C4' energy: -62.103
flat angles C4'-P-C4' energy: -57.552
flat angles P-C4'-P energy: -43.730
tors. eta vs tors. theta energy: -97.473
Dist. restrs. and SS energy: 5.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -1071.839426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.839426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.126709 (E_RNA)
where:
Base-Base interactions energy: -772.887
where: short stacking energy: -323.647
Base-Backbone interact. energy: -1.552
local terms energy: -298.687771
where:
bonds (distance) C4'-P energy: -46.029
bonds (distance) P-C4' energy: -55.153
flat angles C4'-P-C4' energy: -65.260
flat angles P-C4'-P energy: -41.017
tors. eta vs tors. theta energy: -91.230
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -972.044191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.044191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.046263 (E_RNA)
where:
Base-Base interactions energy: -667.550
where: short stacking energy: -259.596
Base-Backbone interact. energy: -1.486
local terms energy: -311.010228
where:
bonds (distance) C4'-P energy: -63.101
bonds (distance) P-C4' energy: -73.523
flat angles C4'-P-C4' energy: -64.967
flat angles P-C4'-P energy: -38.983
tors. eta vs tors. theta energy: -70.437
Dist. restrs. and SS energy: 8.002 (S_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: 1.350000
Total energy: -752.921136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.921136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.400587 (E_RNA)
where:
Base-Base interactions energy: -537.251
where: short stacking energy: -206.995
Base-Backbone interact. energy: -0.609
local terms energy: -230.539923
where:
bonds (distance) C4'-P energy: -42.099
bonds (distance) P-C4' energy: -58.201
flat angles C4'-P-C4' energy: -44.127
flat angles P-C4'-P energy: -40.609
tors. eta vs tors. theta energy: -45.504
Dist. restrs. and SS energy: 15.479 (S_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: 443
Temperature: 0.900000
Total energy: -1275.052959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.052959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.639915 (E_RNA)
where:
Base-Base interactions energy: -890.022
where: short stacking energy: -371.635
Base-Backbone interact. energy: -1.830
local terms energy: -383.788244
where:
bonds (distance) C4'-P energy: -70.822
bonds (distance) P-C4' energy: -71.075
flat angles C4'-P-C4' energy: -77.992
flat angles P-C4'-P energy: -57.973
tors. eta vs tors. theta energy: -105.926
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: 2, replica: 1
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -1260.886194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.886194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.065511 (E_RNA)
where:
Base-Base interactions energy: -906.762
where: short stacking energy: -377.336
Base-Backbone interact. energy: -0.257
local terms energy: -354.047047
where:
bonds (distance) C4'-P energy: -65.968
bonds (distance) P-C4' energy: -58.778
flat angles C4'-P-C4' energy: -66.944
flat angles P-C4'-P energy: -57.313
tors. eta vs tors. theta energy: -105.044
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: 3, replica: 5
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -1193.302183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.302183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.486740 (E_RNA)
where:
Base-Base interactions energy: -857.451
where: short stacking energy: -355.551
Base-Backbone interact. energy: 0.918
local terms energy: -337.953329
where:
bonds (distance) C4'-P energy: -59.668
bonds (distance) P-C4' energy: -50.989
flat angles C4'-P-C4' energy: -72.543
flat angles P-C4'-P energy: -44.038
tors. eta vs tors. theta energy: -110.716
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: 4, replica: 4
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -1182.095200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.095200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.834054 (E_RNA)
where:
Base-Base interactions energy: -837.262
where: short stacking energy: -339.691
Base-Backbone interact. energy: 0.233
local terms energy: -347.804584
where:
bonds (distance) C4'-P energy: -60.490
bonds (distance) P-C4' energy: -62.285
flat angles C4'-P-C4' energy: -74.480
flat angles P-C4'-P energy: -43.789
tors. eta vs tors. theta energy: -106.760
Dist. restrs. and SS energy: 2.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -1118.844986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.844986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.929878 (E_RNA)
where:
Base-Base interactions energy: -797.748
where: short stacking energy: -329.603
Base-Backbone interact. energy: -0.321
local terms energy: -326.861153
where:
bonds (distance) C4'-P energy: -62.205
bonds (distance) P-C4' energy: -62.837
flat angles C4'-P-C4' energy: -66.430
flat angles P-C4'-P energy: -40.890
tors. eta vs tors. theta energy: -94.499
Dist. restrs. and SS energy: 6.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -1069.015977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.015977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.533558 (E_RNA)
where:
Base-Base interactions energy: -737.188
where: short stacking energy: -293.800
Base-Backbone interact. energy: 0.261
local terms energy: -333.607215
where:
bonds (distance) C4'-P energy: -69.087
bonds (distance) P-C4' energy: -50.994
flat angles C4'-P-C4' energy: -70.133
flat angles P-C4'-P energy: -49.329
tors. eta vs tors. theta energy: -94.064
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: 7, replica: 6
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -949.619201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.619201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.495636 (E_RNA)
where:
Base-Base interactions energy: -678.790
where: short stacking energy: -263.533
Base-Backbone interact. energy: -0.630
local terms energy: -272.076133
where:
bonds (distance) C4'-P energy: -52.101
bonds (distance) P-C4' energy: -63.823
flat angles C4'-P-C4' energy: -67.549
flat angles P-C4'-P energy: -32.107
tors. eta vs tors. theta energy: -56.496
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -832.538893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.538893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.199980 (E_RNA)
where:
Base-Base interactions energy: -584.611
where: short stacking energy: -248.382
Base-Backbone interact. energy: -0.018
local terms energy: -262.570747
where:
bonds (distance) C4'-P energy: -49.809
bonds (distance) P-C4' energy: -51.813
flat angles C4'-P-C4' energy: -63.768
flat angles P-C4'-P energy: -26.117
tors. eta vs tors. theta energy: -71.064
Dist. restrs. and SS energy: 14.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1272.235001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.235001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.775022 (E_RNA)
where:
Base-Base interactions energy: -903.748
where: short stacking energy: -364.648
Base-Backbone interact. energy: -0.643
local terms energy: -368.383687
where:
bonds (distance) C4'-P energy: -61.744
bonds (distance) P-C4' energy: -61.531
flat angles C4'-P-C4' energy: -81.904
flat angles P-C4'-P energy: -59.561
tors. eta vs tors. theta energy: -103.644
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: 2, replica: 1
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -1261.945883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.945883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.559975 (E_RNA)
where:
Base-Base interactions energy: -888.366
where: short stacking energy: -362.846
Base-Backbone interact. energy: 0.529
local terms energy: -374.723330
where:
bonds (distance) C4'-P energy: -72.452
bonds (distance) P-C4' energy: -65.326
flat angles C4'-P-C4' energy: -76.829
flat angles P-C4'-P energy: -61.858
tors. eta vs tors. theta energy: -98.259
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: 5
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -1218.928558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.928558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.305210 (E_RNA)
where:
Base-Base interactions energy: -868.890
where: short stacking energy: -346.781
Base-Backbone interact. energy: 0.691
local terms energy: -351.107113
where:
bonds (distance) C4'-P energy: -61.907
bonds (distance) P-C4' energy: -57.112
flat angles C4'-P-C4' energy: -69.010
flat angles P-C4'-P energy: -57.986
tors. eta vs tors. theta energy: -105.092
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: 4
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -1169.086615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.086615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.205650 (E_RNA)
where:
Base-Base interactions energy: -841.307
where: short stacking energy: -336.602
Base-Backbone interact. energy: -0.681
local terms energy: -330.216702
where:
bonds (distance) C4'-P energy: -54.304
bonds (distance) P-C4' energy: -53.914
flat angles C4'-P-C4' energy: -70.628
flat angles P-C4'-P energy: -46.337
tors. eta vs tors. theta energy: -105.034
Dist. restrs. and SS energy: 3.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -1088.236877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.236877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.689885 (E_RNA)
where:
Base-Base interactions energy: -754.911
where: short stacking energy: -309.515
Base-Backbone interact. energy: -0.003
local terms energy: -334.776490
where:
bonds (distance) C4'-P energy: -53.639
bonds (distance) P-C4' energy: -67.515
flat angles C4'-P-C4' energy: -68.972
flat angles P-C4'-P energy: -47.992
tors. eta vs tors. theta energy: -96.658
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: 6, replica: 8
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -1099.592087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.592087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.320045 (E_RNA)
where:
Base-Base interactions energy: -782.408
where: short stacking energy: -312.654
Base-Backbone interact. energy: -0.729
local terms energy: -321.182888
where:
bonds (distance) C4'-P energy: -56.006
bonds (distance) P-C4' energy: -67.336
flat angles C4'-P-C4' energy: -68.128
flat angles P-C4'-P energy: -34.687
tors. eta vs tors. theta energy: -95.026
Dist. restrs. and SS energy: 4.728 (S_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: 1.285714
Total energy: -925.590483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.590483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.863299 (E_RNA)
where:
Base-Base interactions energy: -645.831
where: short stacking energy: -251.750
Base-Backbone interact. energy: -1.106
local terms energy: -282.540282
where:
bonds (distance) C4'-P energy: -46.855
bonds (distance) P-C4' energy: -65.447
flat angles C4'-P-C4' energy: -61.041
flat angles P-C4'-P energy: -41.754
tors. eta vs tors. theta energy: -67.443
Dist. restrs. and SS energy: 3.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -787.554490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.554490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.420399 (E_RNA)
where:
Base-Base interactions energy: -580.411
where: short stacking energy: -237.033
Base-Backbone interact. energy: 0.317
local terms energy: -221.326272
where:
bonds (distance) C4'-P energy: -52.767
bonds (distance) P-C4' energy: -45.296
flat angles C4'-P-C4' energy: -41.490
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -61.346
Dist. restrs. and SS energy: 13.866 (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: 7
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1271.092353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.092353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.567097 (E_RNA)
where:
Base-Base interactions energy: -894.904
where: short stacking energy: -356.534
Base-Backbone interact. energy: -0.724
local terms energy: -375.939659
where:
bonds (distance) C4'-P energy: -73.581
bonds (distance) P-C4' energy: -65.264
flat angles C4'-P-C4' energy: -75.825
flat angles P-C4'-P energy: -57.373
tors. eta vs tors. theta energy: -103.896
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: 1
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -1258.383321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.383321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.157948 (E_RNA)
where:
Base-Base interactions energy: -895.263
where: short stacking energy: -370.167
Base-Backbone interact. energy: 1.479
local terms energy: -365.374415
where:
bonds (distance) C4'-P energy: -60.711
bonds (distance) P-C4' energy: -68.912
flat angles C4'-P-C4' energy: -78.872
flat angles P-C4'-P energy: -49.642
tors. eta vs tors. theta energy: -107.237
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -1207.905239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.905239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.900989 (E_RNA)
where:
Base-Base interactions energy: -861.768
where: short stacking energy: -351.885
Base-Backbone interact. energy: 0.010
local terms energy: -347.142650
where:
bonds (distance) C4'-P energy: -52.604
bonds (distance) P-C4' energy: -63.595
flat angles C4'-P-C4' energy: -72.824
flat angles P-C4'-P energy: -54.294
tors. eta vs tors. theta energy: -103.825
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: 4, replica: 4
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -1229.740951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.740951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.730946 (E_RNA)
where:
Base-Base interactions energy: -873.802
where: short stacking energy: -360.044
Base-Backbone interact. energy: -0.423
local terms energy: -358.506162
where:
bonds (distance) C4'-P energy: -56.657
bonds (distance) P-C4' energy: -75.404
flat angles C4'-P-C4' energy: -62.857
flat angles P-C4'-P energy: -52.004
tors. eta vs tors. theta energy: -111.585
Dist. restrs. and SS energy: 2.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -1093.557611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.557611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.650235 (E_RNA)
where:
Base-Base interactions energy: -760.589
where: short stacking energy: -306.822
Base-Backbone interact. energy: 0.276
local terms energy: -334.336566
where:
bonds (distance) C4'-P energy: -66.787
bonds (distance) P-C4' energy: -58.562
flat angles C4'-P-C4' energy: -71.013
flat angles P-C4'-P energy: -50.689
tors. eta vs tors. theta energy: -87.286
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: 6, replica: 8
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -1105.508421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.508421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.222213 (E_RNA)
where:
Base-Base interactions energy: -778.083
where: short stacking energy: -314.825
Base-Backbone interact. energy: 1.428
local terms energy: -334.567416
where:
bonds (distance) C4'-P energy: -60.261
bonds (distance) P-C4' energy: -53.574
flat angles C4'-P-C4' energy: -69.247
flat angles P-C4'-P energy: -49.403
tors. eta vs tors. theta energy: -102.082
Dist. restrs. and SS energy: 5.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -944.377831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.377831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.769575 (E_RNA)
where:
Base-Base interactions energy: -659.005
where: short stacking energy: -267.501
Base-Backbone interact. energy: -0.722
local terms energy: -287.043009
where:
bonds (distance) C4'-P energy: -51.826
bonds (distance) P-C4' energy: -58.450
flat angles C4'-P-C4' energy: -65.545
flat angles P-C4'-P energy: -31.485
tors. eta vs tors. theta energy: -79.738
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -811.821606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.821606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.178070 (E_RNA)
where:
Base-Base interactions energy: -583.406
where: short stacking energy: -234.724
Base-Backbone interact. energy: 2.718
local terms energy: -248.489842
where:
bonds (distance) C4'-P energy: -50.761
bonds (distance) P-C4' energy: -52.564
flat angles C4'-P-C4' energy: -51.036
flat angles P-C4'-P energy: -34.489
tors. eta vs tors. theta energy: -59.639
Dist. restrs. and SS energy: 17.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1283.078942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.078942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.605320 (E_RNA)
where:
Base-Base interactions energy: -914.947
where: short stacking energy: -370.652
Base-Backbone interact. energy: 0.650
local terms energy: -369.308946
where:
bonds (distance) C4'-P energy: -63.097
bonds (distance) P-C4' energy: -70.510
flat angles C4'-P-C4' energy: -75.087
flat angles P-C4'-P energy: -54.983
tors. eta vs tors. theta energy: -105.632
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: 2, replica: 7
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -1250.463027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.463027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.465344 (E_RNA)
where:
Base-Base interactions energy: -894.568
where: short stacking energy: -354.242
Base-Backbone interact. energy: 0.067
local terms energy: -356.964697
where:
bonds (distance) C4'-P energy: -66.621
bonds (distance) P-C4' energy: -55.688
flat angles C4'-P-C4' energy: -77.974
flat angles P-C4'-P energy: -47.697
tors. eta vs tors. theta energy: -108.983
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -1221.612485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.612485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.740305 (E_RNA)
where:
Base-Base interactions energy: -854.499
where: short stacking energy: -361.078
Base-Backbone interact. energy: -0.244
local terms energy: -368.997026
where:
bonds (distance) C4'-P energy: -57.344
bonds (distance) P-C4' energy: -64.620
flat angles C4'-P-C4' energy: -78.761
flat angles P-C4'-P energy: -57.265
tors. eta vs tors. theta energy: -111.008
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -1166.786209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.786209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.663280 (E_RNA)
where:
Base-Base interactions energy: -817.138
where: short stacking energy: -331.938
Base-Backbone interact. energy: -1.557
local terms energy: -348.968656
where:
bonds (distance) C4'-P energy: -58.327
bonds (distance) P-C4' energy: -63.156
flat angles C4'-P-C4' energy: -76.661
flat angles P-C4'-P energy: -50.609
tors. eta vs tors. theta energy: -100.216
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -1117.246156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.246156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.858592 (E_RNA)
where:
Base-Base interactions energy: -794.163
where: short stacking energy: -305.519
Base-Backbone interact. energy: 3.392
local terms energy: -331.087979
where:
bonds (distance) C4'-P energy: -60.522
bonds (distance) P-C4' energy: -56.774
flat angles C4'-P-C4' energy: -69.743
flat angles P-C4'-P energy: -52.155
tors. eta vs tors. theta energy: -91.894
Dist. restrs. and SS energy: 4.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -1044.861606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.861606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.415855 (E_RNA)
where:
Base-Base interactions energy: -733.657
where: short stacking energy: -296.615
Base-Backbone interact. energy: -0.712
local terms energy: -312.046601
where:
bonds (distance) C4'-P energy: -61.819
bonds (distance) P-C4' energy: -59.127
flat angles C4'-P-C4' energy: -62.753
flat angles P-C4'-P energy: -44.148
tors. eta vs tors. theta energy: -84.198
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -961.889490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.889490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.914081 (E_RNA)
where:
Base-Base interactions energy: -671.536
where: short stacking energy: -267.838
Base-Backbone interact. energy: 0.610
local terms energy: -292.988322
where:
bonds (distance) C4'-P energy: -65.527
bonds (distance) P-C4' energy: -50.705
flat angles C4'-P-C4' energy: -70.293
flat angles P-C4'-P energy: -37.952
tors. eta vs tors. theta energy: -68.511
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -832.399369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.399369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.262114 (E_RNA)
where:
Base-Base interactions energy: -607.056
where: short stacking energy: -236.099
Base-Backbone interact. energy: -1.584
local terms energy: -235.622849
where:
bonds (distance) C4'-P energy: -43.886
bonds (distance) P-C4' energy: -54.531
flat angles C4'-P-C4' energy: -46.187
flat angles P-C4'-P energy: -34.717
tors. eta vs tors. theta energy: -56.302
Dist. restrs. and SS energy: 11.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1297.976421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.976421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.484211 (E_RNA)
where:
Base-Base interactions energy: -917.604
where: short stacking energy: -367.425
Base-Backbone interact. energy: -3.009
local terms energy: -377.871032
where:
bonds (distance) C4'-P energy: -66.274
bonds (distance) P-C4' energy: -69.253
flat angles C4'-P-C4' energy: -76.935
flat angles P-C4'-P energy: -57.980
tors. eta vs tors. theta energy: -107.429
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: 7
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -1259.877663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.877663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.466959 (E_RNA)
where:
Base-Base interactions energy: -900.868
where: short stacking energy: -350.206
Base-Backbone interact. energy: -1.108
local terms energy: -358.491233
where:
bonds (distance) C4'-P energy: -62.988
bonds (distance) P-C4' energy: -69.004
flat angles C4'-P-C4' energy: -70.698
flat angles P-C4'-P energy: -52.685
tors. eta vs tors. theta energy: -103.117
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: 4
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -1224.073129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.073129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.673953 (E_RNA)
where:
Base-Base interactions energy: -861.349
where: short stacking energy: -362.329
Base-Backbone interact. energy: -1.606
local terms energy: -362.718840
where:
bonds (distance) C4'-P energy: -51.639
bonds (distance) P-C4' energy: -70.643
flat angles C4'-P-C4' energy: -72.933
flat angles P-C4'-P energy: -57.564
tors. eta vs tors. theta energy: -109.940
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -1179.640099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.640099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.211216 (E_RNA)
where:
Base-Base interactions energy: -822.806
where: short stacking energy: -326.799
Base-Backbone interact. energy: -0.763
local terms energy: -357.642378
where:
bonds (distance) C4'-P energy: -59.170
bonds (distance) P-C4' energy: -62.895
flat angles C4'-P-C4' energy: -77.075
flat angles P-C4'-P energy: -54.264
tors. eta vs tors. theta energy: -104.239
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -1130.739017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.739017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.922071 (E_RNA)
where:
Base-Base interactions energy: -818.686
where: short stacking energy: -330.796
Base-Backbone interact. energy: -0.151
local terms energy: -318.084876
where:
bonds (distance) C4'-P energy: -44.204
bonds (distance) P-C4' energy: -57.651
flat angles C4'-P-C4' energy: -70.146
flat angles P-C4'-P energy: -50.616
tors. eta vs tors. theta energy: -95.468
Dist. restrs. and SS energy: 6.183 (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: 3
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -1062.118965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.118965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.688514 (E_RNA)
where:
Base-Base interactions energy: -773.137
where: short stacking energy: -309.631
Base-Backbone interact. energy: -0.517
local terms energy: -289.035164
where:
bonds (distance) C4'-P energy: -44.081
bonds (distance) P-C4' energy: -47.943
flat angles C4'-P-C4' energy: -72.590
flat angles P-C4'-P energy: -35.915
tors. eta vs tors. theta energy: -88.506
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: 7, replica: 6
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -939.678990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.678990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.856265 (E_RNA)
where:
Base-Base interactions energy: -663.745
where: short stacking energy: -277.258
Base-Backbone interact. energy: -0.467
local terms energy: -278.644278
where:
bonds (distance) C4'-P energy: -49.418
bonds (distance) P-C4' energy: -53.276
flat angles C4'-P-C4' energy: -64.947
flat angles P-C4'-P energy: -44.088
tors. eta vs tors. theta energy: -66.914
Dist. restrs. and SS energy: 3.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -840.280190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.280190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.461662 (E_RNA)
where:
Base-Base interactions energy: -588.883
where: short stacking energy: -230.788
Base-Backbone interact. energy: 3.218
local terms energy: -263.796815
where:
bonds (distance) C4'-P energy: -45.772
bonds (distance) P-C4' energy: -60.296
flat angles C4'-P-C4' energy: -61.764
flat angles P-C4'-P energy: -35.666
tors. eta vs tors. theta energy: -60.299
Dist. restrs. and SS energy: 9.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1294.372886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.372886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.420727 (E_RNA)
where:
Base-Base interactions energy: -912.059
where: short stacking energy: -372.739
Base-Backbone interact. energy: -0.556
local terms energy: -382.805444
where:
bonds (distance) C4'-P energy: -60.449
bonds (distance) P-C4' energy: -75.497
flat angles C4'-P-C4' energy: -80.232
flat angles P-C4'-P energy: -57.563
tors. eta vs tors. theta energy: -109.064
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: 2, replica: 7
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -1276.391284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.391284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.926822 (E_RNA)
where:
Base-Base interactions energy: -903.302
where: short stacking energy: -355.661
Base-Backbone interact. energy: -0.850
local terms energy: -372.774415
where:
bonds (distance) C4'-P energy: -64.132
bonds (distance) P-C4' energy: -68.100
flat angles C4'-P-C4' energy: -81.683
flat angles P-C4'-P energy: -54.392
tors. eta vs tors. theta energy: -104.468
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -1222.296566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.296566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.729685 (E_RNA)
where:
Base-Base interactions energy: -859.995
where: short stacking energy: -364.576
Base-Backbone interact. energy: -0.325
local terms energy: -364.409963
where:
bonds (distance) C4'-P energy: -53.878
bonds (distance) P-C4' energy: -68.959
flat angles C4'-P-C4' energy: -73.157
flat angles P-C4'-P energy: -62.247
tors. eta vs tors. theta energy: -106.169
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -1160.585804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.585804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.896767 (E_RNA)
where:
Base-Base interactions energy: -827.199
where: short stacking energy: -334.715
Base-Backbone interact. energy: 0.268
local terms energy: -334.965720
where:
bonds (distance) C4'-P energy: -56.928
bonds (distance) P-C4' energy: -67.469
flat angles C4'-P-C4' energy: -78.209
flat angles P-C4'-P energy: -41.288
tors. eta vs tors. theta energy: -91.072
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -1091.772553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.772553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.039563 (E_RNA)
where:
Base-Base interactions energy: -770.248
where: short stacking energy: -315.989
Base-Backbone interact. energy: -0.374
local terms energy: -322.417069
where:
bonds (distance) C4'-P energy: -56.894
bonds (distance) P-C4' energy: -57.243
flat angles C4'-P-C4' energy: -64.550
flat angles P-C4'-P energy: -50.147
tors. eta vs tors. theta energy: -93.583
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -1091.060957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.060957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.701427 (E_RNA)
where:
Base-Base interactions energy: -792.138
where: short stacking energy: -330.245
Base-Backbone interact. energy: 2.980
local terms energy: -308.543317
where:
bonds (distance) C4'-P energy: -57.418
bonds (distance) P-C4' energy: -54.859
flat angles C4'-P-C4' energy: -57.318
flat angles P-C4'-P energy: -42.515
tors. eta vs tors. theta energy: -96.433
Dist. restrs. and SS energy: 6.640 (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: 6
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -964.105701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.105701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.437234 (E_RNA)
where:
Base-Base interactions energy: -685.074
where: short stacking energy: -285.414
Base-Backbone interact. energy: 1.682
local terms energy: -284.045446
where:
bonds (distance) C4'-P energy: -50.478
bonds (distance) P-C4' energy: -53.665
flat angles C4'-P-C4' energy: -65.714
flat angles P-C4'-P energy: -34.896
tors. eta vs tors. theta energy: -79.293
Dist. restrs. and SS energy: 3.332 (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: 2
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -818.084762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.084762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.151148 (E_RNA)
where:
Base-Base interactions energy: -596.580
where: short stacking energy: -224.447
Base-Backbone interact. energy: -1.088
local terms energy: -226.483477
where:
bonds (distance) C4'-P energy: -46.747
bonds (distance) P-C4' energy: -50.443
flat angles C4'-P-C4' energy: -47.847
flat angles P-C4'-P energy: -33.217
tors. eta vs tors. theta energy: -48.230
Dist. restrs. and SS energy: 6.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1283.761953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.761953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.441641 (E_RNA)
where:
Base-Base interactions energy: -905.643
where: short stacking energy: -370.376
Base-Backbone interact. energy: -0.246
local terms energy: -378.552702
where:
bonds (distance) C4'-P energy: -68.913
bonds (distance) P-C4' energy: -62.420
flat angles C4'-P-C4' energy: -73.431
flat angles P-C4'-P energy: -63.140
tors. eta vs tors. theta energy: -110.648
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: 2, replica: 7
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -1262.731329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.731329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.403871 (E_RNA)
where:
Base-Base interactions energy: -908.868
where: short stacking energy: -364.176
Base-Backbone interact. energy: -0.938
local terms energy: -353.597784
where:
bonds (distance) C4'-P energy: -55.137
bonds (distance) P-C4' energy: -67.967
flat angles C4'-P-C4' energy: -73.855
flat angles P-C4'-P energy: -55.427
tors. eta vs tors. theta energy: -101.213
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: 3, replica: 4
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -1218.940626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.940626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.715297 (E_RNA)
where:
Base-Base interactions energy: -862.665
where: short stacking energy: -365.069
Base-Backbone interact. energy: 0.641
local terms energy: -359.691243
where:
bonds (distance) C4'-P energy: -52.394
bonds (distance) P-C4' energy: -69.882
flat angles C4'-P-C4' energy: -76.208
flat angles P-C4'-P energy: -52.640
tors. eta vs tors. theta energy: -108.566
Dist. restrs. and SS energy: 2.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -1148.549830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.549830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.445196 (E_RNA)
where:
Base-Base interactions energy: -798.899
where: short stacking energy: -340.823
Base-Backbone interact. energy: 0.360
local terms energy: -350.906213
where:
bonds (distance) C4'-P energy: -60.379
bonds (distance) P-C4' energy: -66.285
flat angles C4'-P-C4' energy: -66.303
flat angles P-C4'-P energy: -53.770
tors. eta vs tors. theta energy: -104.169
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: 5, replica: 5
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -1132.495872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.495872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.854688 (E_RNA)
where:
Base-Base interactions energy: -797.033
where: short stacking energy: -311.626
Base-Backbone interact. energy: -0.607
local terms energy: -335.214513
where:
bonds (distance) C4'-P energy: -52.056
bonds (distance) P-C4' energy: -60.281
flat angles C4'-P-C4' energy: -73.140
flat angles P-C4'-P energy: -54.560
tors. eta vs tors. theta energy: -95.177
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: 8
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -1083.213416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.213416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.901977 (E_RNA)
where:
Base-Base interactions energy: -774.624
where: short stacking energy: -302.684
Base-Backbone interact. energy: 0.821
local terms energy: -314.099057
where:
bonds (distance) C4'-P energy: -59.719
bonds (distance) P-C4' energy: -60.080
flat angles C4'-P-C4' energy: -59.885
flat angles P-C4'-P energy: -40.557
tors. eta vs tors. theta energy: -93.858
Dist. restrs. and SS energy: 4.689 (S_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: 449
Temperature: 1.285714
Total energy: -910.156231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.156231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.523711 (E_RNA)
where:
Base-Base interactions energy: -655.237
where: short stacking energy: -252.458
Base-Backbone interact. energy: 1.029
local terms energy: -260.826239
where:
bonds (distance) C4'-P energy: -36.180
bonds (distance) P-C4' energy: -62.306
flat angles C4'-P-C4' energy: -62.013
flat angles P-C4'-P energy: -32.123
tors. eta vs tors. theta energy: -68.204
Dist. restrs. and SS energy: 4.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -838.054897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.054897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.885197 (E_RNA)
where:
Base-Base interactions energy: -593.363
where: short stacking energy: -236.266
Base-Backbone interact. energy: -0.302
local terms energy: -254.220253
where:
bonds (distance) C4'-P energy: -58.228
bonds (distance) P-C4' energy: -51.465
flat angles C4'-P-C4' energy: -58.896
flat angles P-C4'-P energy: -33.646
tors. eta vs tors. theta energy: -51.985
Dist. restrs. and SS energy: 9.830 (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: 1
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -1281.522453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.522453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.691101 (E_RNA)
where:
Base-Base interactions energy: -917.433
where: short stacking energy: -369.679
Base-Backbone interact. energy: -1.750
local terms energy: -362.507979
where:
bonds (distance) C4'-P energy: -56.762
bonds (distance) P-C4' energy: -71.045
flat angles C4'-P-C4' energy: -72.120
flat angles P-C4'-P energy: -53.150
tors. eta vs tors. theta energy: -109.430
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: 450
Temperature: 0.964286
Total energy: -1254.761700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.761700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.062019 (E_RNA)
where:
Base-Base interactions energy: -898.959
where: short stacking energy: -362.083
Base-Backbone interact. energy: -0.749
local terms energy: -355.353850
where:
bonds (distance) C4'-P energy: -71.049
bonds (distance) P-C4' energy: -58.731
flat angles C4'-P-C4' energy: -74.275
flat angles P-C4'-P energy: -58.549
tors. eta vs tors. theta energy: -92.750
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: 4
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -1188.971835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.971835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.843764 (E_RNA)
where:
Base-Base interactions energy: -848.580
where: short stacking energy: -345.916
Base-Backbone interact. energy: -0.428
local terms energy: -341.836034
where:
bonds (distance) C4'-P energy: -49.812
bonds (distance) P-C4' energy: -61.449
flat angles C4'-P-C4' energy: -75.400
flat angles P-C4'-P energy: -52.734
tors. eta vs tors. theta energy: -102.441
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -1136.269444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.269444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.942328 (E_RNA)
where:
Base-Base interactions energy: -804.181
where: short stacking energy: -324.836
Base-Backbone interact. energy: 1.484
local terms energy: -334.245239
where:
bonds (distance) C4'-P energy: -59.245
bonds (distance) P-C4' energy: -65.695
flat angles C4'-P-C4' energy: -68.717
flat angles P-C4'-P energy: -41.791
tors. eta vs tors. theta energy: -98.796
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: 5, replica: 5
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -1139.895964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.895964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.334997 (E_RNA)
where:
Base-Base interactions energy: -819.132
where: short stacking energy: -332.375
Base-Backbone interact. energy: -0.507
local terms energy: -321.695890
where:
bonds (distance) C4'-P energy: -46.519
bonds (distance) P-C4' energy: -62.771
flat angles C4'-P-C4' energy: -64.675
flat angles P-C4'-P energy: -53.183
tors. eta vs tors. theta energy: -94.548
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -1080.617663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.617663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.266384 (E_RNA)
where:
Base-Base interactions energy: -777.079
where: short stacking energy: -307.809
Base-Backbone interact. energy: -0.345
local terms energy: -309.842482
where:
bonds (distance) C4'-P energy: -51.837
bonds (distance) P-C4' energy: -53.675
flat angles C4'-P-C4' energy: -71.257
flat angles P-C4'-P energy: -43.539
tors. eta vs tors. theta energy: -89.533
Dist. restrs. and SS energy: 6.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -911.127674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.127674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.390615 (E_RNA)
where:
Base-Base interactions energy: -641.227
where: short stacking energy: -250.270
Base-Backbone interact. energy: 0.254
local terms energy: -277.417976
where:
bonds (distance) C4'-P energy: -53.232
bonds (distance) P-C4' energy: -64.486
flat angles C4'-P-C4' energy: -61.834
flat angles P-C4'-P energy: -36.349
tors. eta vs tors. theta energy: -61.516
Dist. restrs. and SS energy: 7.263 (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: 2
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -815.501525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.501525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.111976 (E_RNA)
where:
Base-Base interactions energy: -588.204
where: short stacking energy: -232.898
Base-Backbone interact. energy: -0.091
local terms energy: -234.816811
where:
bonds (distance) C4'-P energy: -42.535
bonds (distance) P-C4' energy: -58.284
flat angles C4'-P-C4' energy: -46.767
flat angles P-C4'-P energy: -22.998
tors. eta vs tors. theta energy: -64.232
Dist. restrs. and SS energy: 7.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1290.178856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.178856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.668448 (E_RNA)
where:
Base-Base interactions energy: -906.686
where: short stacking energy: -370.145
Base-Backbone interact. energy: -0.758
local terms energy: -383.225126
where:
bonds (distance) C4'-P energy: -68.599
bonds (distance) P-C4' energy: -67.609
flat angles C4'-P-C4' energy: -74.179
flat angles P-C4'-P energy: -61.703
tors. eta vs tors. theta energy: -111.135
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: 2, replica: 4
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -1210.068477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.068477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.021786 (E_RNA)
where:
Base-Base interactions energy: -859.031
where: short stacking energy: -347.403
Base-Backbone interact. energy: 2.127
local terms energy: -357.117339
where:
bonds (distance) C4'-P energy: -65.303
bonds (distance) P-C4' energy: -64.306
flat angles C4'-P-C4' energy: -71.119
flat angles P-C4'-P energy: -53.426
tors. eta vs tors. theta energy: -102.965
Dist. restrs. and SS energy: 3.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -1232.780239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.780239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.333265 (E_RNA)
where:
Base-Base interactions energy: -873.644
where: short stacking energy: -345.729
Base-Backbone interact. energy: 0.033
local terms energy: -359.722468
where:
bonds (distance) C4'-P energy: -61.935
bonds (distance) P-C4' energy: -58.362
flat angles C4'-P-C4' energy: -76.877
flat angles P-C4'-P energy: -58.339
tors. eta vs tors. theta energy: -104.209
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: 4, replica: 5
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -1178.544671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.544671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.064073 (E_RNA)
where:
Base-Base interactions energy: -825.776
where: short stacking energy: -341.611
Base-Backbone interact. energy: -1.282
local terms energy: -352.006564
where:
bonds (distance) C4'-P energy: -65.807
bonds (distance) P-C4' energy: -70.987
flat angles C4'-P-C4' energy: -59.250
flat angles P-C4'-P energy: -59.396
tors. eta vs tors. theta energy: -96.567
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: 3
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -1126.093686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.093686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.323358 (E_RNA)
where:
Base-Base interactions energy: -797.326
where: short stacking energy: -323.102
Base-Backbone interact. energy: -0.542
local terms energy: -328.455542
where:
bonds (distance) C4'-P energy: -48.941
bonds (distance) P-C4' energy: -57.569
flat angles C4'-P-C4' energy: -75.458
flat angles P-C4'-P energy: -45.822
tors. eta vs tors. theta energy: -100.665
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: 8
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -1096.246054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.246054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.835719 (E_RNA)
where:
Base-Base interactions energy: -783.134
where: short stacking energy: -309.615
Base-Backbone interact. energy: 0.483
local terms energy: -319.185511
where:
bonds (distance) C4'-P energy: -52.554
bonds (distance) P-C4' energy: -65.046
flat angles C4'-P-C4' energy: -63.637
flat angles P-C4'-P energy: -44.417
tors. eta vs tors. theta energy: -93.532
Dist. restrs. and SS energy: 5.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -902.536919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.536919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.748486 (E_RNA)
where:
Base-Base interactions energy: -636.070
where: short stacking energy: -252.825
Base-Backbone interact. energy: -0.700
local terms energy: -269.978152
where:
bonds (distance) C4'-P energy: -57.083
bonds (distance) P-C4' energy: -58.853
flat angles C4'-P-C4' energy: -63.796
flat angles P-C4'-P energy: -23.218
tors. eta vs tors. theta energy: -67.027
Dist. restrs. and SS energy: 4.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -862.370913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.370913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.523481 (E_RNA)
where:
Base-Base interactions energy: -598.283
where: short stacking energy: -253.374
Base-Backbone interact. energy: -1.157
local terms energy: -276.083516
where:
bonds (distance) C4'-P energy: -61.585
bonds (distance) P-C4' energy: -52.233
flat angles C4'-P-C4' energy: -59.762
flat angles P-C4'-P energy: -40.148
tors. eta vs tors. theta energy: -62.356
Dist. restrs. and SS energy: 13.153 (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: 1
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1285.862031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.862031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.177585 (E_RNA)
where:
Base-Base interactions energy: -907.590
where: short stacking energy: -361.460
Base-Backbone interact. energy: -0.435
local terms energy: -378.152045
where:
bonds (distance) C4'-P energy: -67.160
bonds (distance) P-C4' energy: -62.573
flat angles C4'-P-C4' energy: -75.874
flat angles P-C4'-P energy: -62.930
tors. eta vs tors. theta energy: -109.615
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: 2, replica: 4
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -1239.957575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.957575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.399601 (E_RNA)
where:
Base-Base interactions energy: -875.812
where: short stacking energy: -348.596
Base-Backbone interact. energy: -0.308
local terms energy: -366.279600
where:
bonds (distance) C4'-P energy: -66.048
bonds (distance) P-C4' energy: -67.569
flat angles C4'-P-C4' energy: -70.718
flat angles P-C4'-P energy: -57.607
tors. eta vs tors. theta energy: -104.338
Dist. restrs. and SS energy: 2.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -1236.454106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.454106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.273692 (E_RNA)
where:
Base-Base interactions energy: -895.190
where: short stacking energy: -369.976
Base-Backbone interact. energy: 1.259
local terms energy: -344.342169
where:
bonds (distance) C4'-P energy: -59.027
bonds (distance) P-C4' energy: -56.444
flat angles C4'-P-C4' energy: -68.271
flat angles P-C4'-P energy: -49.641
tors. eta vs tors. theta energy: -110.960
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -1173.305655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.305655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.594358 (E_RNA)
where:
Base-Base interactions energy: -835.345
where: short stacking energy: -324.432
Base-Backbone interact. energy: 0.172
local terms energy: -339.420572
where:
bonds (distance) C4'-P energy: -59.944
bonds (distance) P-C4' energy: -60.463
flat angles C4'-P-C4' energy: -78.584
flat angles P-C4'-P energy: -45.673
tors. eta vs tors. theta energy: -94.756
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -1120.603067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.603067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.957422 (E_RNA)
where:
Base-Base interactions energy: -811.918
where: short stacking energy: -336.956
Base-Backbone interact. energy: 0.928
local terms energy: -314.966604
where:
bonds (distance) C4'-P energy: -42.129
bonds (distance) P-C4' energy: -57.298
flat angles C4'-P-C4' energy: -67.280
flat angles P-C4'-P energy: -50.990
tors. eta vs tors. theta energy: -97.269
Dist. restrs. and SS energy: 5.354 (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: 3
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -1096.728970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.728970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.673374 (E_RNA)
where:
Base-Base interactions energy: -790.862
where: short stacking energy: -310.027
Base-Backbone interact. energy: 1.135
local terms energy: -307.946327
where:
bonds (distance) C4'-P energy: -36.019
bonds (distance) P-C4' energy: -66.512
flat angles C4'-P-C4' energy: -63.652
flat angles P-C4'-P energy: -49.687
tors. eta vs tors. theta energy: -92.076
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: 7, replica: 2
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -886.368969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.368969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.388338 (E_RNA)
where:
Base-Base interactions energy: -643.971
where: short stacking energy: -258.366
Base-Backbone interact. energy: 4.487
local terms energy: -255.903733
where:
bonds (distance) C4'-P energy: -41.118
bonds (distance) P-C4' energy: -58.571
flat angles C4'-P-C4' energy: -52.658
flat angles P-C4'-P energy: -38.318
tors. eta vs tors. theta energy: -65.239
Dist. restrs. and SS energy: 9.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -871.717331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.717331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.638355 (E_RNA)
where:
Base-Base interactions energy: -617.853
where: short stacking energy: -240.964
Base-Backbone interact. energy: -1.675
local terms energy: -254.110300
where:
bonds (distance) C4'-P energy: -52.705
bonds (distance) P-C4' energy: -52.321
flat angles C4'-P-C4' energy: -55.280
flat angles P-C4'-P energy: -36.836
tors. eta vs tors. theta energy: -56.969
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1289.908563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.908563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.425320 (E_RNA)
where:
Base-Base interactions energy: -893.920
where: short stacking energy: -372.204
Base-Backbone interact. energy: -1.075
local terms energy: -395.429966
where:
bonds (distance) C4'-P energy: -66.952
bonds (distance) P-C4' energy: -77.224
flat angles C4'-P-C4' energy: -81.936
flat angles P-C4'-P energy: -54.359
tors. eta vs tors. theta energy: -114.959
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: 4
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -1219.208806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.208806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.730923 (E_RNA)
where:
Base-Base interactions energy: -861.709
where: short stacking energy: -350.991
Base-Backbone interact. energy: -0.277
local terms energy: -360.745190
where:
bonds (distance) C4'-P energy: -61.765
bonds (distance) P-C4' energy: -72.553
flat angles C4'-P-C4' energy: -75.688
flat angles P-C4'-P energy: -50.982
tors. eta vs tors. theta energy: -99.757
Dist. restrs. and SS energy: 3.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -1257.595518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.595518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.122713 (E_RNA)
where:
Base-Base interactions energy: -910.492
where: short stacking energy: -376.961
Base-Backbone interact. energy: -0.354
local terms energy: -347.276764
where:
bonds (distance) C4'-P energy: -54.402
bonds (distance) P-C4' energy: -65.851
flat angles C4'-P-C4' energy: -76.037
flat angles P-C4'-P energy: -46.443
tors. eta vs tors. theta energy: -104.543
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: 5
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -1156.250882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.250882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.072177 (E_RNA)
where:
Base-Base interactions energy: -835.482
where: short stacking energy: -316.041
Base-Backbone interact. energy: -0.384
local terms energy: -322.205652
where:
bonds (distance) C4'-P energy: -51.270
bonds (distance) P-C4' energy: -68.335
flat angles C4'-P-C4' energy: -71.376
flat angles P-C4'-P energy: -42.144
tors. eta vs tors. theta energy: -89.081
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -1107.262034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.262034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.282858 (E_RNA)
where:
Base-Base interactions energy: -799.219
where: short stacking energy: -326.493
Base-Backbone interact. energy: -0.716
local terms energy: -312.348500
where:
bonds (distance) C4'-P energy: -45.624
bonds (distance) P-C4' energy: -60.589
flat angles C4'-P-C4' energy: -69.439
flat angles P-C4'-P energy: -39.529
tors. eta vs tors. theta energy: -97.167
Dist. restrs. and SS energy: 5.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -1096.588404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.588404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.624028 (E_RNA)
where:
Base-Base interactions energy: -774.934
where: short stacking energy: -305.554
Base-Backbone interact. energy: -1.219
local terms energy: -321.470562
where:
bonds (distance) C4'-P energy: -58.940
bonds (distance) P-C4' energy: -67.746
flat angles C4'-P-C4' energy: -64.298
flat angles P-C4'-P energy: -39.922
tors. eta vs tors. theta energy: -90.564
Dist. restrs. and SS energy: 1.036 (S_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: 453
Temperature: 1.285714
Total energy: -887.756010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.756010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.278367 (E_RNA)
where:
Base-Base interactions energy: -625.608
where: short stacking energy: -255.008
Base-Backbone interact. energy: 0.281
local terms energy: -273.951026
where:
bonds (distance) C4'-P energy: -44.451
bonds (distance) P-C4' energy: -62.353
flat angles C4'-P-C4' energy: -67.453
flat angles P-C4'-P energy: -33.789
tors. eta vs tors. theta energy: -65.904
Dist. restrs. and SS energy: 11.522 (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: 6
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -874.630815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.630815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.546367 (E_RNA)
where:
Base-Base interactions energy: -598.653
where: short stacking energy: -228.041
Base-Backbone interact. energy: -2.021
local terms energy: -277.818141
where:
bonds (distance) C4'-P energy: -63.168
bonds (distance) P-C4' energy: -55.809
flat angles C4'-P-C4' energy: -63.585
flat angles P-C4'-P energy: -35.252
tors. eta vs tors. theta energy: -60.005
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -1310.221706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.221706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.588309 (E_RNA)
where:
Base-Base interactions energy: -927.705
where: short stacking energy: -384.016
Base-Backbone interact. energy: -0.995
local terms energy: -382.887637
where:
bonds (distance) C4'-P energy: -61.295
bonds (distance) P-C4' energy: -70.409
flat angles C4'-P-C4' energy: -80.077
flat angles P-C4'-P energy: -55.082
tors. eta vs tors. theta energy: -116.024
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -1234.832086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.832086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.881784 (E_RNA)
where:
Base-Base interactions energy: -879.383
where: short stacking energy: -351.885
Base-Backbone interact. energy: -0.647
local terms energy: -358.851550
where:
bonds (distance) C4'-P energy: -62.656
bonds (distance) P-C4' energy: -60.785
flat angles C4'-P-C4' energy: -79.703
flat angles P-C4'-P energy: -56.541
tors. eta vs tors. theta energy: -99.168
Dist. restrs. and SS energy: 4.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -1236.766075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.766075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.360843 (E_RNA)
where:
Base-Base interactions energy: -863.183
where: short stacking energy: -345.041
Base-Backbone interact. energy: -0.256
local terms energy: -373.921791
where:
bonds (distance) C4'-P energy: -73.062
bonds (distance) P-C4' energy: -58.910
flat angles C4'-P-C4' energy: -82.142
flat angles P-C4'-P energy: -55.312
tors. eta vs tors. theta energy: -104.496
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: 4, replica: 5
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -1180.975110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.975110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.859080 (E_RNA)
where:
Base-Base interactions energy: -848.047
where: short stacking energy: -335.137
Base-Backbone interact. energy: 0.039
local terms energy: -333.850374
where:
bonds (distance) C4'-P energy: -54.483
bonds (distance) P-C4' energy: -69.273
flat angles C4'-P-C4' energy: -71.395
flat angles P-C4'-P energy: -42.838
tors. eta vs tors. theta energy: -95.861
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: 5, replica: 8
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -1101.716666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.716666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.561196 (E_RNA)
where:
Base-Base interactions energy: -772.815
where: short stacking energy: -304.797
Base-Backbone interact. energy: 0.583
local terms energy: -334.329304
where:
bonds (distance) C4'-P energy: -61.378
bonds (distance) P-C4' energy: -66.270
flat angles C4'-P-C4' energy: -67.241
flat angles P-C4'-P energy: -38.549
tors. eta vs tors. theta energy: -100.891
Dist. restrs. and SS energy: 4.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -1091.051996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.051996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.943987 (E_RNA)
where:
Base-Base interactions energy: -764.600
where: short stacking energy: -304.330
Base-Backbone interact. energy: -2.085
local terms energy: -325.259684
where:
bonds (distance) C4'-P energy: -59.691
bonds (distance) P-C4' energy: -58.737
flat angles C4'-P-C4' energy: -75.664
flat angles P-C4'-P energy: -42.237
tors. eta vs tors. theta energy: -88.930
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: 7, replica: 6
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -943.814073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.814073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.601815 (E_RNA)
where:
Base-Base interactions energy: -686.974
where: short stacking energy: -268.142
Base-Backbone interact. energy: 2.708
local terms energy: -262.335850
where:
bonds (distance) C4'-P energy: -44.366
bonds (distance) P-C4' energy: -60.806
flat angles C4'-P-C4' energy: -54.118
flat angles P-C4'-P energy: -40.977
tors. eta vs tors. theta energy: -62.068
Dist. restrs. and SS energy: 2.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -888.973090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.973090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.517059 (E_RNA)
where:
Base-Base interactions energy: -634.709
where: short stacking energy: -251.223
Base-Backbone interact. energy: 0.682
local terms energy: -260.489883
where:
bonds (distance) C4'-P energy: -45.261
bonds (distance) P-C4' energy: -51.023
flat angles C4'-P-C4' energy: -59.032
flat angles P-C4'-P energy: -39.203
tors. eta vs tors. theta energy: -65.971
Dist. restrs. and SS energy: 5.544 (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: 1
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1299.724715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.724715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.570510 (E_RNA)
where:
Base-Base interactions energy: -918.418
where: short stacking energy: -387.918
Base-Backbone interact. energy: -0.627
local terms energy: -381.525450
where:
bonds (distance) C4'-P energy: -58.079
bonds (distance) P-C4' energy: -64.924
flat angles C4'-P-C4' energy: -83.161
flat angles P-C4'-P energy: -57.219
tors. eta vs tors. theta energy: -118.142
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: 2, replica: 7
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -1262.095477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.095477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.677383 (E_RNA)
where:
Base-Base interactions energy: -913.520
where: short stacking energy: -363.212
Base-Backbone interact. energy: 0.681
local terms energy: -349.838008
where:
bonds (distance) C4'-P energy: -58.034
bonds (distance) P-C4' energy: -65.479
flat angles C4'-P-C4' energy: -70.724
flat angles P-C4'-P energy: -53.381
tors. eta vs tors. theta energy: -102.221
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: 4
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -1203.562136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.562136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.788406 (E_RNA)
where:
Base-Base interactions energy: -874.524
where: short stacking energy: -338.535
Base-Backbone interact. energy: -1.207
local terms energy: -331.057544
where:
bonds (distance) C4'-P energy: -62.805
bonds (distance) P-C4' energy: -56.283
flat angles C4'-P-C4' energy: -67.044
flat angles P-C4'-P energy: -47.290
tors. eta vs tors. theta energy: -97.635
Dist. restrs. and SS energy: 3.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -1181.915523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.915523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.086747 (E_RNA)
where:
Base-Base interactions energy: -839.621
where: short stacking energy: -357.125
Base-Backbone interact. energy: -1.299
local terms energy: -343.166131
where:
bonds (distance) C4'-P energy: -58.616
bonds (distance) P-C4' energy: -60.919
flat angles C4'-P-C4' energy: -71.956
flat angles P-C4'-P energy: -50.061
tors. eta vs tors. theta energy: -101.614
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -1123.481374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.481374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.913480 (E_RNA)
where:
Base-Base interactions energy: -788.960
where: short stacking energy: -300.432
Base-Backbone interact. energy: -2.309
local terms energy: -336.644899
where:
bonds (distance) C4'-P energy: -55.009
bonds (distance) P-C4' energy: -68.321
flat angles C4'-P-C4' energy: -72.831
flat angles P-C4'-P energy: -51.725
tors. eta vs tors. theta energy: -88.759
Dist. restrs. and SS energy: 4.432 (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: 3
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -1062.178336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.178336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.097326 (E_RNA)
where:
Base-Base interactions energy: -749.703
where: short stacking energy: -290.721
Base-Backbone interact. energy: -0.660
local terms energy: -312.734889
where:
bonds (distance) C4'-P energy: -42.709
bonds (distance) P-C4' energy: -62.175
flat angles C4'-P-C4' energy: -71.477
flat angles P-C4'-P energy: -45.472
tors. eta vs tors. theta energy: -90.902
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: 7, replica: 6
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -901.969427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.969427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.671293 (E_RNA)
where:
Base-Base interactions energy: -659.749
where: short stacking energy: -252.957
Base-Backbone interact. energy: 0.144
local terms energy: -246.065549
where:
bonds (distance) C4'-P energy: -52.847
bonds (distance) P-C4' energy: -41.959
flat angles C4'-P-C4' energy: -47.717
flat angles P-C4'-P energy: -32.822
tors. eta vs tors. theta energy: -70.721
Dist. restrs. and SS energy: 3.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -859.876190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.876190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.159671 (E_RNA)
where:
Base-Base interactions energy: -635.160
where: short stacking energy: -255.060
Base-Backbone interact. energy: 0.449
local terms energy: -232.448924
where:
bonds (distance) C4'-P energy: -45.961
bonds (distance) P-C4' energy: -39.056
flat angles C4'-P-C4' energy: -53.218
flat angles P-C4'-P energy: -33.139
tors. eta vs tors. theta energy: -61.075
Dist. restrs. and SS energy: 7.283 (S_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: 456
Temperature: 0.900000
Total energy: -1285.873974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.873974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.852009 (E_RNA)
where:
Base-Base interactions energy: -894.859
where: short stacking energy: -382.431
Base-Backbone interact. energy: -1.945
local terms energy: -390.048404
where:
bonds (distance) C4'-P energy: -72.532
bonds (distance) P-C4' energy: -71.756
flat angles C4'-P-C4' energy: -79.460
flat angles P-C4'-P energy: -54.502
tors. eta vs tors. theta energy: -111.797
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -1250.624137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.624137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.503211 (E_RNA)
where:
Base-Base interactions energy: -902.469
where: short stacking energy: -365.474
Base-Backbone interact. energy: -0.418
local terms energy: -348.615755
where:
bonds (distance) C4'-P energy: -64.585
bonds (distance) P-C4' energy: -60.897
flat angles C4'-P-C4' energy: -73.606
flat angles P-C4'-P energy: -45.954
tors. eta vs tors. theta energy: -103.574
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: 3, replica: 4
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -1215.826502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.826502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.853015 (E_RNA)
where:
Base-Base interactions energy: -851.863
where: short stacking energy: -370.435
Base-Backbone interact. energy: -0.756
local terms energy: -367.234070
where:
bonds (distance) C4'-P energy: -61.407
bonds (distance) P-C4' energy: -70.283
flat angles C4'-P-C4' energy: -75.433
flat angles P-C4'-P energy: -57.091
tors. eta vs tors. theta energy: -103.021
Dist. restrs. and SS energy: 4.027 (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: 5
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -1185.697445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.697445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.646607 (E_RNA)
where:
Base-Base interactions energy: -850.400
where: short stacking energy: -342.145
Base-Backbone interact. energy: -2.287
local terms energy: -333.958796
where:
bonds (distance) C4'-P energy: -61.373
bonds (distance) P-C4' energy: -54.310
flat angles C4'-P-C4' energy: -67.479
flat angles P-C4'-P energy: -50.803
tors. eta vs tors. theta energy: -99.994
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -1125.076180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.076180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.250928 (E_RNA)
where:
Base-Base interactions energy: -806.067
where: short stacking energy: -323.233
Base-Backbone interact. energy: -0.877
local terms energy: -323.306691
where:
bonds (distance) C4'-P energy: -58.818
bonds (distance) P-C4' energy: -63.194
flat angles C4'-P-C4' energy: -74.118
flat angles P-C4'-P energy: -38.554
tors. eta vs tors. theta energy: -88.623
Dist. restrs. and SS energy: 5.175 (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: 3
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -1069.139633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.139633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.899980 (E_RNA)
where:
Base-Base interactions energy: -763.224
where: short stacking energy: -303.766
Base-Backbone interact. energy: -0.753
local terms energy: -305.923435
where:
bonds (distance) C4'-P energy: -47.340
bonds (distance) P-C4' energy: -54.073
flat angles C4'-P-C4' energy: -72.676
flat angles P-C4'-P energy: -47.257
tors. eta vs tors. theta energy: -84.577
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: 7, replica: 6
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -942.324461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.324461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.621731 (E_RNA)
where:
Base-Base interactions energy: -653.482
where: short stacking energy: -252.124
Base-Backbone interact. energy: -0.392
local terms energy: -291.747428
where:
bonds (distance) C4'-P energy: -60.308
bonds (distance) P-C4' energy: -58.370
flat angles C4'-P-C4' energy: -59.823
flat angles P-C4'-P energy: -49.344
tors. eta vs tors. theta energy: -63.902
Dist. restrs. and SS energy: 3.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -905.060995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.060995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.727168 (E_RNA)
where:
Base-Base interactions energy: -645.422
where: short stacking energy: -249.482
Base-Backbone interact. energy: -1.376
local terms energy: -263.929008
where:
bonds (distance) C4'-P energy: -52.665
bonds (distance) P-C4' energy: -51.941
flat angles C4'-P-C4' energy: -58.349
flat angles P-C4'-P energy: -33.892
tors. eta vs tors. theta energy: -67.082
Dist. restrs. and SS energy: 5.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1281.238560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.238560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.598018 (E_RNA)
where:
Base-Base interactions energy: -897.760
where: short stacking energy: -372.891
Base-Backbone interact. energy: 0.378
local terms energy: -384.215668
where:
bonds (distance) C4'-P energy: -68.152
bonds (distance) P-C4' energy: -78.984
flat angles C4'-P-C4' energy: -73.802
flat angles P-C4'-P energy: -53.471
tors. eta vs tors. theta energy: -109.806
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: 7
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -1250.530657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.530657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.425517 (E_RNA)
where:
Base-Base interactions energy: -898.107
where: short stacking energy: -359.154
Base-Backbone interact. energy: 1.254
local terms energy: -354.572751
where:
bonds (distance) C4'-P energy: -65.738
bonds (distance) P-C4' energy: -53.210
flat angles C4'-P-C4' energy: -75.491
flat angles P-C4'-P energy: -54.160
tors. eta vs tors. theta energy: -105.973
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -1220.524287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.524287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.011782 (E_RNA)
where:
Base-Base interactions energy: -861.018
where: short stacking energy: -364.464
Base-Backbone interact. energy: -1.550
local terms energy: -361.444226
where:
bonds (distance) C4'-P energy: -60.243
bonds (distance) P-C4' energy: -70.421
flat angles C4'-P-C4' energy: -68.094
flat angles P-C4'-P energy: -57.246
tors. eta vs tors. theta energy: -105.440
Dist. restrs. and SS energy: 3.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -1194.374857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.374857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.338991 (E_RNA)
where:
Base-Base interactions energy: -850.907
where: short stacking energy: -343.706
Base-Backbone interact. energy: -0.713
local terms energy: -343.719236
where:
bonds (distance) C4'-P energy: -47.368
bonds (distance) P-C4' energy: -67.257
flat angles C4'-P-C4' energy: -72.428
flat angles P-C4'-P energy: -52.963
tors. eta vs tors. theta energy: -103.703
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: 5, replica: 8
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -1126.675584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.675584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.416708 (E_RNA)
where:
Base-Base interactions energy: -798.972
where: short stacking energy: -319.623
Base-Backbone interact. energy: -0.099
local terms energy: -332.345885
where:
bonds (distance) C4'-P energy: -53.315
bonds (distance) P-C4' energy: -52.890
flat angles C4'-P-C4' energy: -75.942
flat angles P-C4'-P energy: -56.505
tors. eta vs tors. theta energy: -93.693
Dist. restrs. and SS energy: 4.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -1076.655926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.655926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.310223 (E_RNA)
where:
Base-Base interactions energy: -772.758
where: short stacking energy: -307.512
Base-Backbone interact. energy: -0.419
local terms energy: -304.132375
where:
bonds (distance) C4'-P energy: -58.048
bonds (distance) P-C4' energy: -64.741
flat angles C4'-P-C4' energy: -60.618
flat angles P-C4'-P energy: -35.265
tors. eta vs tors. theta energy: -85.460
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: 7, replica: 6
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -958.883607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.883607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.863584 (E_RNA)
where:
Base-Base interactions energy: -671.374
where: short stacking energy: -264.334
Base-Backbone interact. energy: -1.462
local terms energy: -290.027690
where:
bonds (distance) C4'-P energy: -60.423
bonds (distance) P-C4' energy: -60.050
flat angles C4'-P-C4' energy: -59.376
flat angles P-C4'-P energy: -44.239
tors. eta vs tors. theta energy: -65.939
Dist. restrs. and SS energy: 3.980 (S_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: 457
Temperature: 1.350000
Total energy: -893.715576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.715576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.665414 (E_RNA)
where:
Base-Base interactions energy: -637.622
where: short stacking energy: -256.046
Base-Backbone interact. energy: 1.281
local terms energy: -265.324663
where:
bonds (distance) C4'-P energy: -46.149
bonds (distance) P-C4' energy: -53.413
flat angles C4'-P-C4' energy: -59.844
flat angles P-C4'-P energy: -39.076
tors. eta vs tors. theta energy: -66.843
Dist. restrs. and SS energy: 7.950 (S_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: 458
Temperature: 0.900000
Total energy: -1281.887101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.887101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.467677 (E_RNA)
where:
Base-Base interactions energy: -899.673
where: short stacking energy: -368.367
Base-Backbone interact. energy: -1.495
local terms energy: -381.299940
where:
bonds (distance) C4'-P energy: -68.236
bonds (distance) P-C4' energy: -67.215
flat angles C4'-P-C4' energy: -76.232
flat angles P-C4'-P energy: -62.120
tors. eta vs tors. theta energy: -107.497
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: 7
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -1258.128384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.128384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.851818 (E_RNA)
where:
Base-Base interactions energy: -907.813
where: short stacking energy: -349.591
Base-Backbone interact. energy: -0.211
local terms energy: -350.827125
where:
bonds (distance) C4'-P energy: -64.107
bonds (distance) P-C4' energy: -56.568
flat angles C4'-P-C4' energy: -77.556
flat angles P-C4'-P energy: -44.542
tors. eta vs tors. theta energy: -108.054
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: 3, replica: 5
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -1221.645451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.645451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.908219 (E_RNA)
where:
Base-Base interactions energy: -892.397
where: short stacking energy: -354.138
Base-Backbone interact. energy: -0.662
local terms energy: -328.848536
where:
bonds (distance) C4'-P energy: -63.969
bonds (distance) P-C4' energy: -54.224
flat angles C4'-P-C4' energy: -59.857
flat angles P-C4'-P energy: -49.205
tors. eta vs tors. theta energy: -101.594
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: 4
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -1188.327939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.327939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.991160 (E_RNA)
where:
Base-Base interactions energy: -845.498
where: short stacking energy: -337.003
Base-Backbone interact. energy: 0.968
local terms energy: -347.460782
where:
bonds (distance) C4'-P energy: -61.685
bonds (distance) P-C4' energy: -66.093
flat angles C4'-P-C4' energy: -73.309
flat angles P-C4'-P energy: -43.269
tors. eta vs tors. theta energy: -103.104
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -1110.575827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.575827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.145301 (E_RNA)
where:
Base-Base interactions energy: -783.817
where: short stacking energy: -319.195
Base-Backbone interact. energy: -2.166
local terms energy: -329.162387
where:
bonds (distance) C4'-P energy: -55.560
bonds (distance) P-C4' energy: -58.857
flat angles C4'-P-C4' energy: -72.227
flat angles P-C4'-P energy: -37.856
tors. eta vs tors. theta energy: -104.663
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: 6, replica: 3
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -1071.060955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.060955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.361772 (E_RNA)
where:
Base-Base interactions energy: -765.853
where: short stacking energy: -313.129
Base-Backbone interact. energy: -0.387
local terms energy: -306.122005
where:
bonds (distance) C4'-P energy: -53.342
bonds (distance) P-C4' energy: -54.278
flat angles C4'-P-C4' energy: -71.521
flat angles P-C4'-P energy: -41.417
tors. eta vs tors. theta energy: -85.564
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -944.584964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.584964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.987000 (E_RNA)
where:
Base-Base interactions energy: -668.424
where: short stacking energy: -269.048
Base-Backbone interact. energy: 0.552
local terms energy: -280.114540
where:
bonds (distance) C4'-P energy: -58.277
bonds (distance) P-C4' energy: -56.471
flat angles C4'-P-C4' energy: -55.769
flat angles P-C4'-P energy: -43.021
tors. eta vs tors. theta energy: -66.575
Dist. restrs. and SS energy: 3.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -862.216531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.216531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.429796 (E_RNA)
where:
Base-Base interactions energy: -597.498
where: short stacking energy: -243.157
Base-Backbone interact. energy: -0.710
local terms energy: -272.221703
where:
bonds (distance) C4'-P energy: -50.712
bonds (distance) P-C4' energy: -75.416
flat angles C4'-P-C4' energy: -48.216
flat angles P-C4'-P energy: -39.760
tors. eta vs tors. theta energy: -58.119
Dist. restrs. and SS energy: 8.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1291.092036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.092036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.541677 (E_RNA)
where:
Base-Base interactions energy: -900.244
where: short stacking energy: -372.890
Base-Backbone interact. energy: -1.309
local terms energy: -389.988719
where:
bonds (distance) C4'-P energy: -68.547
bonds (distance) P-C4' energy: -67.712
flat angles C4'-P-C4' energy: -78.313
flat angles P-C4'-P energy: -57.941
tors. eta vs tors. theta energy: -117.475
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: 2, replica: 7
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -1240.586789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.586789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.265214 (E_RNA)
where:
Base-Base interactions energy: -894.779
where: short stacking energy: -341.222
Base-Backbone interact. energy: -0.265
local terms energy: -346.221076
where:
bonds (distance) C4'-P energy: -57.915
bonds (distance) P-C4' energy: -57.482
flat angles C4'-P-C4' energy: -76.343
flat angles P-C4'-P energy: -47.981
tors. eta vs tors. theta energy: -106.499
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: 3, replica: 5
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -1217.149648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.149648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.444435 (E_RNA)
where:
Base-Base interactions energy: -870.699
where: short stacking energy: -345.769
Base-Backbone interact. energy: 0.066
local terms energy: -346.810750
where:
bonds (distance) C4'-P energy: -54.698
bonds (distance) P-C4' energy: -69.580
flat angles C4'-P-C4' energy: -76.465
flat angles P-C4'-P energy: -46.704
tors. eta vs tors. theta energy: -99.364
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: 4
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -1200.148375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.148375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.688186 (E_RNA)
where:
Base-Base interactions energy: -853.953
where: short stacking energy: -354.175
Base-Backbone interact. energy: -1.001
local terms energy: -347.733837
where:
bonds (distance) C4'-P energy: -67.133
bonds (distance) P-C4' energy: -48.281
flat angles C4'-P-C4' energy: -74.029
flat angles P-C4'-P energy: -56.648
tors. eta vs tors. theta energy: -101.642
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -1143.577026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.577026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.949165 (E_RNA)
where:
Base-Base interactions energy: -814.144
where: short stacking energy: -345.534
Base-Backbone interact. energy: -1.566
local terms energy: -333.238629
where:
bonds (distance) C4'-P energy: -60.418
bonds (distance) P-C4' energy: -58.131
flat angles C4'-P-C4' energy: -72.486
flat angles P-C4'-P energy: -38.881
tors. eta vs tors. theta energy: -103.322
Dist. restrs. and SS energy: 5.372 (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: 3
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -1049.939351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.939351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.909853 (E_RNA)
where:
Base-Base interactions energy: -746.193
where: short stacking energy: -309.641
Base-Backbone interact. energy: -2.002
local terms energy: -303.714773
where:
bonds (distance) C4'-P energy: -53.014
bonds (distance) P-C4' energy: -58.163
flat angles C4'-P-C4' energy: -63.789
flat angles P-C4'-P energy: -39.318
tors. eta vs tors. theta energy: -89.429
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -911.479863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.479863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.183444 (E_RNA)
where:
Base-Base interactions energy: -629.124
where: short stacking energy: -241.351
Base-Backbone interact. energy: 0.188
local terms energy: -286.247314
where:
bonds (distance) C4'-P energy: -62.246
bonds (distance) P-C4' energy: -66.052
flat angles C4'-P-C4' energy: -58.315
flat angles P-C4'-P energy: -39.321
tors. eta vs tors. theta energy: -60.313
Dist. restrs. and SS energy: 3.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -863.848270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.848270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.549624 (E_RNA)
where:
Base-Base interactions energy: -611.151
where: short stacking energy: -238.043
Base-Backbone interact. energy: -0.704
local terms energy: -263.694840
where:
bonds (distance) C4'-P energy: -57.481
bonds (distance) P-C4' energy: -53.632
flat angles C4'-P-C4' energy: -55.480
flat angles P-C4'-P energy: -34.106
tors. eta vs tors. theta energy: -62.994
Dist. restrs. and SS energy: 11.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -1274.387414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.387414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.052620 (E_RNA)
where:
Base-Base interactions energy: -897.349
where: short stacking energy: -371.096
Base-Backbone interact. energy: -0.253
local terms energy: -377.449890
where:
bonds (distance) C4'-P energy: -67.639
bonds (distance) P-C4' energy: -60.592
flat angles C4'-P-C4' energy: -79.689
flat angles P-C4'-P energy: -53.624
tors. eta vs tors. theta energy: -115.906
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: 2, replica: 7
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -1249.228797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.228797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.993341 (E_RNA)
where:
Base-Base interactions energy: -894.625
where: short stacking energy: -359.225
Base-Backbone interact. energy: -2.144
local terms energy: -353.224247
where:
bonds (distance) C4'-P energy: -62.060
bonds (distance) P-C4' energy: -65.890
flat angles C4'-P-C4' energy: -76.401
flat angles P-C4'-P energy: -45.827
tors. eta vs tors. theta energy: -103.046
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: 3, replica: 5
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -1240.244386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.244386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.790687 (E_RNA)
where:
Base-Base interactions energy: -874.381
where: short stacking energy: -359.214
Base-Backbone interact. energy: 2.332
local terms energy: -368.741723
where:
bonds (distance) C4'-P energy: -65.875
bonds (distance) P-C4' energy: -63.733
flat angles C4'-P-C4' energy: -77.420
flat angles P-C4'-P energy: -48.483
tors. eta vs tors. theta energy: -113.231
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: 4, replica: 4
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -1187.606105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.606105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.612281 (E_RNA)
where:
Base-Base interactions energy: -852.703
where: short stacking energy: -360.145
Base-Backbone interact. energy: -0.304
local terms energy: -338.604838
where:
bonds (distance) C4'-P energy: -47.943
bonds (distance) P-C4' energy: -58.073
flat angles C4'-P-C4' energy: -74.073
flat angles P-C4'-P energy: -51.747
tors. eta vs tors. theta energy: -106.768
Dist. restrs. and SS energy: 4.006 (S_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: 460
Temperature: 1.157143
Total energy: -1087.176933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.176933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.784489 (E_RNA)
where:
Base-Base interactions energy: -775.978
where: short stacking energy: -309.611
Base-Backbone interact. energy: -0.340
local terms energy: -311.465858
where:
bonds (distance) C4'-P energy: -48.114
bonds (distance) P-C4' energy: -57.808
flat angles C4'-P-C4' energy: -70.231
flat angles P-C4'-P energy: -48.463
tors. eta vs tors. theta energy: -86.851
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: 6, replica: 8
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -1114.601899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.601899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.953828 (E_RNA)
where:
Base-Base interactions energy: -807.231
where: short stacking energy: -318.788
Base-Backbone interact. energy: -1.617
local terms energy: -314.105678
where:
bonds (distance) C4'-P energy: -52.432
bonds (distance) P-C4' energy: -52.260
flat angles C4'-P-C4' energy: -69.855
flat angles P-C4'-P energy: -47.803
tors. eta vs tors. theta energy: -91.756
Dist. restrs. and SS energy: 8.352 (S_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: 460
Temperature: 1.285714
Total energy: -942.495757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.495757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.777947 (E_RNA)
where:
Base-Base interactions energy: -666.171
where: short stacking energy: -273.753
Base-Backbone interact. energy: -0.817
local terms energy: -279.790095
where:
bonds (distance) C4'-P energy: -59.693
bonds (distance) P-C4' energy: -49.945
flat angles C4'-P-C4' energy: -60.160
flat angles P-C4'-P energy: -41.935
tors. eta vs tors. theta energy: -68.057
Dist. restrs. and SS energy: 4.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -877.649603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.649603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.751899 (E_RNA)
where:
Base-Base interactions energy: -628.278
where: short stacking energy: -246.911
Base-Backbone interact. energy: 2.146
local terms energy: -256.620554
where:
bonds (distance) C4'-P energy: -47.956
bonds (distance) P-C4' energy: -59.693
flat angles C4'-P-C4' energy: -61.252
flat angles P-C4'-P energy: -30.305
tors. eta vs tors. theta energy: -57.415
Dist. restrs. and SS energy: 5.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1261.580370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.580370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.169557 (E_RNA)
where:
Base-Base interactions energy: -885.495
where: short stacking energy: -371.841
Base-Backbone interact. energy: -1.030
local terms energy: -375.644121
where:
bonds (distance) C4'-P energy: -60.081
bonds (distance) P-C4' energy: -68.944
flat angles C4'-P-C4' energy: -80.237
flat angles P-C4'-P energy: -58.684
tors. eta vs tors. theta energy: -107.698
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: 2, replica: 7
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -1256.039996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.039996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.937311 (E_RNA)
where:
Base-Base interactions energy: -886.582
where: short stacking energy: -360.210
Base-Backbone interact. energy: -1.024
local terms energy: -369.331241
where:
bonds (distance) C4'-P energy: -59.741
bonds (distance) P-C4' energy: -70.019
flat angles C4'-P-C4' energy: -79.362
flat angles P-C4'-P energy: -58.281
tors. eta vs tors. theta energy: -101.928
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -1246.311527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.311527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.638757 (E_RNA)
where:
Base-Base interactions energy: -891.828
where: short stacking energy: -363.442
Base-Backbone interact. energy: -0.089
local terms energy: -354.722121
where:
bonds (distance) C4'-P energy: -61.411
bonds (distance) P-C4' energy: -59.422
flat angles C4'-P-C4' energy: -80.793
flat angles P-C4'-P energy: -46.722
tors. eta vs tors. theta energy: -106.375
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: 4, replica: 4
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -1176.187324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.187324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.242649 (E_RNA)
where:
Base-Base interactions energy: -833.005
where: short stacking energy: -332.357
Base-Backbone interact. energy: -0.616
local terms energy: -345.621888
where:
bonds (distance) C4'-P energy: -56.617
bonds (distance) P-C4' energy: -63.999
flat angles C4'-P-C4' energy: -71.220
flat angles P-C4'-P energy: -54.141
tors. eta vs tors. theta energy: -99.645
Dist. restrs. and SS energy: 3.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -1086.695119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.695119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.965346 (E_RNA)
where:
Base-Base interactions energy: -765.093
where: short stacking energy: -292.986
Base-Backbone interact. energy: 0.435
local terms energy: -323.307538
where:
bonds (distance) C4'-P energy: -62.117
bonds (distance) P-C4' energy: -73.055
flat angles C4'-P-C4' energy: -63.863
flat angles P-C4'-P energy: -39.132
tors. eta vs tors. theta energy: -85.141
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -1093.741159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.741159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.297366 (E_RNA)
where:
Base-Base interactions energy: -782.213
where: short stacking energy: -308.362
Base-Backbone interact. energy: 0.824
local terms energy: -318.908545
where:
bonds (distance) C4'-P energy: -50.015
bonds (distance) P-C4' energy: -63.596
flat angles C4'-P-C4' energy: -64.593
flat angles P-C4'-P energy: -42.982
tors. eta vs tors. theta energy: -97.722
Dist. restrs. and SS energy: 6.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -959.315788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.315788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.346096 (E_RNA)
where:
Base-Base interactions energy: -683.456
where: short stacking energy: -270.099
Base-Backbone interact. energy: -0.771
local terms energy: -277.118692
where:
bonds (distance) C4'-P energy: -52.632
bonds (distance) P-C4' energy: -59.767
flat angles C4'-P-C4' energy: -61.580
flat angles P-C4'-P energy: -33.203
tors. eta vs tors. theta energy: -69.937
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -844.449582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.449582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.585135 (E_RNA)
where:
Base-Base interactions energy: -612.501
where: short stacking energy: -253.162
Base-Backbone interact. energy: -0.791
local terms energy: -248.292247
where:
bonds (distance) C4'-P energy: -46.943
bonds (distance) P-C4' energy: -61.089
flat angles C4'-P-C4' energy: -55.414
flat angles P-C4'-P energy: -30.459
tors. eta vs tors. theta energy: -54.388
Dist. restrs. and SS energy: 17.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1287.639972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.639972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.743374 (E_RNA)
where:
Base-Base interactions energy: -914.965
where: short stacking energy: -348.898
Base-Backbone interact. energy: 1.248
local terms energy: -374.026401
where:
bonds (distance) C4'-P energy: -72.661
bonds (distance) P-C4' energy: -67.490
flat angles C4'-P-C4' energy: -78.426
flat angles P-C4'-P energy: -55.347
tors. eta vs tors. theta energy: -100.102
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: 2, replica: 1
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -1236.209074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.209074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.666354 (E_RNA)
where:
Base-Base interactions energy: -864.898
where: short stacking energy: -354.972
Base-Backbone interact. energy: 0.095
local terms energy: -371.863186
where:
bonds (distance) C4'-P energy: -70.784
bonds (distance) P-C4' energy: -61.437
flat angles C4'-P-C4' energy: -80.673
flat angles P-C4'-P energy: -54.104
tors. eta vs tors. theta energy: -104.864
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: 3, replica: 5
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -1215.124664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.124664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.027852 (E_RNA)
where:
Base-Base interactions energy: -860.728
where: short stacking energy: -344.260
Base-Backbone interact. energy: -1.979
local terms energy: -353.320878
where:
bonds (distance) C4'-P energy: -59.498
bonds (distance) P-C4' energy: -61.961
flat angles C4'-P-C4' energy: -73.535
flat angles P-C4'-P energy: -55.632
tors. eta vs tors. theta energy: -102.694
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: 4, replica: 4
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -1204.770542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.770542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.753415 (E_RNA)
where:
Base-Base interactions energy: -871.633
where: short stacking energy: -351.420
Base-Backbone interact. energy: 2.644
local terms energy: -338.764081
where:
bonds (distance) C4'-P energy: -55.484
bonds (distance) P-C4' energy: -61.262
flat angles C4'-P-C4' energy: -67.845
flat angles P-C4'-P energy: -54.325
tors. eta vs tors. theta energy: -99.848
Dist. restrs. and SS energy: 2.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -1097.535398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.535398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.489123 (E_RNA)
where:
Base-Base interactions energy: -782.854
where: short stacking energy: -317.876
Base-Backbone interact. energy: -1.176
local terms energy: -314.458568
where:
bonds (distance) C4'-P energy: -53.390
bonds (distance) P-C4' energy: -57.110
flat angles C4'-P-C4' energy: -69.142
flat angles P-C4'-P energy: -45.558
tors. eta vs tors. theta energy: -89.259
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -1082.193738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.193738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.341376 (E_RNA)
where:
Base-Base interactions energy: -775.684
where: short stacking energy: -304.781
Base-Backbone interact. energy: -0.261
local terms energy: -311.395947
where:
bonds (distance) C4'-P energy: -59.879
bonds (distance) P-C4' energy: -55.665
flat angles C4'-P-C4' energy: -61.446
flat angles P-C4'-P energy: -42.458
tors. eta vs tors. theta energy: -91.948
Dist. restrs. and SS energy: 5.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -968.140094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.140094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.047214 (E_RNA)
where:
Base-Base interactions energy: -695.218
where: short stacking energy: -268.063
Base-Backbone interact. energy: 0.107
local terms energy: -276.936176
where:
bonds (distance) C4'-P energy: -51.211
bonds (distance) P-C4' energy: -56.911
flat angles C4'-P-C4' energy: -62.612
flat angles P-C4'-P energy: -34.714
tors. eta vs tors. theta energy: -71.489
Dist. restrs. and SS energy: 3.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -841.289538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.289538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.325623 (E_RNA)
where:
Base-Base interactions energy: -602.827
where: short stacking energy: -232.130
Base-Backbone interact. energy: 1.113
local terms energy: -245.610818
where:
bonds (distance) C4'-P energy: -43.263
bonds (distance) P-C4' energy: -57.151
flat angles C4'-P-C4' energy: -53.386
flat angles P-C4'-P energy: -30.772
tors. eta vs tors. theta energy: -61.037
Dist. restrs. and SS energy: 6.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -1275.601069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.601069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.066797 (E_RNA)
where:
Base-Base interactions energy: -912.278
where: short stacking energy: -350.140
Base-Backbone interact. energy: -0.890
local terms energy: -362.897919
where:
bonds (distance) C4'-P energy: -60.831
bonds (distance) P-C4' energy: -70.898
flat angles C4'-P-C4' energy: -75.199
flat angles P-C4'-P energy: -56.486
tors. eta vs tors. theta energy: -99.484
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: 2, replica: 5
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -1240.216399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.216399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.050070 (E_RNA)
where:
Base-Base interactions energy: -888.984
where: short stacking energy: -358.672
Base-Backbone interact. energy: -0.197
local terms energy: -351.868879
where:
bonds (distance) C4'-P energy: -66.144
bonds (distance) P-C4' energy: -55.607
flat angles C4'-P-C4' energy: -70.287
flat angles P-C4'-P energy: -52.679
tors. eta vs tors. theta energy: -107.152
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -1203.297658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.297658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.254170 (E_RNA)
where:
Base-Base interactions energy: -849.201
where: short stacking energy: -337.969
Base-Backbone interact. energy: -0.587
local terms energy: -354.466918
where:
bonds (distance) C4'-P energy: -70.989
bonds (distance) P-C4' energy: -61.530
flat angles C4'-P-C4' energy: -64.530
flat angles P-C4'-P energy: -50.996
tors. eta vs tors. theta energy: -106.421
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -1134.637944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.637944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.162174 (E_RNA)
where:
Base-Base interactions energy: -795.668
where: short stacking energy: -325.603
Base-Backbone interact. energy: -2.586
local terms energy: -336.907896
where:
bonds (distance) C4'-P energy: -57.410
bonds (distance) P-C4' energy: -62.021
flat angles C4'-P-C4' energy: -70.958
flat angles P-C4'-P energy: -54.678
tors. eta vs tors. theta energy: -91.840
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: 5, replica: 4
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -1137.176924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.176924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.208470 (E_RNA)
where:
Base-Base interactions energy: -818.523
where: short stacking energy: -325.410
Base-Backbone interact. energy: -0.257
local terms energy: -321.428419
where:
bonds (distance) C4'-P energy: -56.749
bonds (distance) P-C4' energy: -63.861
flat angles C4'-P-C4' energy: -64.063
flat angles P-C4'-P energy: -44.119
tors. eta vs tors. theta energy: -92.637
Dist. restrs. and SS energy: 3.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -1071.347388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.347388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.277703 (E_RNA)
where:
Base-Base interactions energy: -780.920
where: short stacking energy: -314.565
Base-Backbone interact. energy: 1.190
local terms energy: -296.546886
where:
bonds (distance) C4'-P energy: -57.432
bonds (distance) P-C4' energy: -55.753
flat angles C4'-P-C4' energy: -48.569
flat angles P-C4'-P energy: -42.151
tors. eta vs tors. theta energy: -92.642
Dist. restrs. and SS energy: 4.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -958.438326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.438326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.409466 (E_RNA)
where:
Base-Base interactions energy: -697.164
where: short stacking energy: -291.341
Base-Backbone interact. energy: 8.110
local terms energy: -272.356287
where:
bonds (distance) C4'-P energy: -44.744
bonds (distance) P-C4' energy: -47.196
flat angles C4'-P-C4' energy: -68.871
flat angles P-C4'-P energy: -37.458
tors. eta vs tors. theta energy: -74.087
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -874.713874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.713874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.037051 (E_RNA)
where:
Base-Base interactions energy: -617.766
where: short stacking energy: -244.010
Base-Backbone interact. energy: 1.278
local terms energy: -269.548860
where:
bonds (distance) C4'-P energy: -51.458
bonds (distance) P-C4' energy: -44.593
flat angles C4'-P-C4' energy: -63.853
flat angles P-C4'-P energy: -38.558
tors. eta vs tors. theta energy: -71.087
Dist. restrs. and SS energy: 11.323 (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: 7
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -1267.874942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.874942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.650972 (E_RNA)
where:
Base-Base interactions energy: -903.237
where: short stacking energy: -361.651
Base-Backbone interact. energy: 0.105
local terms energy: -365.518437
where:
bonds (distance) C4'-P energy: -70.015
bonds (distance) P-C4' energy: -63.001
flat angles C4'-P-C4' energy: -78.741
flat angles P-C4'-P energy: -52.598
tors. eta vs tors. theta energy: -101.163
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: 2, replica: 5
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -1254.614048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.614048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.952405 (E_RNA)
where:
Base-Base interactions energy: -889.170
where: short stacking energy: -366.050
Base-Backbone interact. energy: -0.275
local terms energy: -365.507458
where:
bonds (distance) C4'-P energy: -59.661
bonds (distance) P-C4' energy: -65.559
flat angles C4'-P-C4' energy: -80.627
flat angles P-C4'-P energy: -47.960
tors. eta vs tors. theta energy: -111.700
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: 3, replica: 1
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -1216.203914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.203914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.197004 (E_RNA)
where:
Base-Base interactions energy: -869.034
where: short stacking energy: -358.778
Base-Backbone interact. energy: 0.323
local terms energy: -348.485559
where:
bonds (distance) C4'-P energy: -61.468
bonds (distance) P-C4' energy: -51.860
flat angles C4'-P-C4' energy: -76.136
flat angles P-C4'-P energy: -52.343
tors. eta vs tors. theta energy: -106.679
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -1117.734432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.734432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.145583 (E_RNA)
where:
Base-Base interactions energy: -793.574
where: short stacking energy: -316.660
Base-Backbone interact. energy: -0.593
local terms energy: -323.978346
where:
bonds (distance) C4'-P energy: -60.334
bonds (distance) P-C4' energy: -56.424
flat angles C4'-P-C4' energy: -68.125
flat angles P-C4'-P energy: -49.150
tors. eta vs tors. theta energy: -89.944
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: 4
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -1187.652231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.652231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.277896 (E_RNA)
where:
Base-Base interactions energy: -845.087
where: short stacking energy: -327.457
Base-Backbone interact. energy: -1.130
local terms energy: -344.060842
where:
bonds (distance) C4'-P energy: -62.299
bonds (distance) P-C4' energy: -66.355
flat angles C4'-P-C4' energy: -67.674
flat angles P-C4'-P energy: -47.509
tors. eta vs tors. theta energy: -100.223
Dist. restrs. and SS energy: 2.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -1081.513429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.513429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.350311 (E_RNA)
where:
Base-Base interactions energy: -783.664
where: short stacking energy: -317.898
Base-Backbone interact. energy: 7.911
local terms energy: -311.597464
where:
bonds (distance) C4'-P energy: -56.214
bonds (distance) P-C4' energy: -52.984
flat angles C4'-P-C4' energy: -62.765
flat angles P-C4'-P energy: -44.752
tors. eta vs tors. theta energy: -94.883
Dist. restrs. and SS energy: 5.837 (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: 6
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -953.706685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.706685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.257673 (E_RNA)
where:
Base-Base interactions energy: -679.398
where: short stacking energy: -265.638
Base-Backbone interact. energy: 0.876
local terms energy: -279.736208
where:
bonds (distance) C4'-P energy: -52.918
bonds (distance) P-C4' energy: -54.962
flat angles C4'-P-C4' energy: -53.777
flat angles P-C4'-P energy: -43.414
tors. eta vs tors. theta energy: -74.666
Dist. restrs. and SS energy: 4.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -828.180829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.180829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.314796 (E_RNA)
where:
Base-Base interactions energy: -589.282
where: short stacking energy: -232.119
Base-Backbone interact. energy: -1.452
local terms energy: -246.581226
where:
bonds (distance) C4'-P energy: -47.400
bonds (distance) P-C4' energy: -58.640
flat angles C4'-P-C4' energy: -45.289
flat angles P-C4'-P energy: -32.844
tors. eta vs tors. theta energy: -62.408
Dist. restrs. and SS energy: 9.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -1290.351348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.351348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.400747 (E_RNA)
where:
Base-Base interactions energy: -924.250
where: short stacking energy: -363.374
Base-Backbone interact. energy: 1.255
local terms energy: -368.405571
where:
bonds (distance) C4'-P energy: -60.576
bonds (distance) P-C4' energy: -66.474
flat angles C4'-P-C4' energy: -80.163
flat angles P-C4'-P energy: -55.240
tors. eta vs tors. theta energy: -105.953
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: 2, replica: 5
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -1257.011842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.011842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.899161 (E_RNA)
where:
Base-Base interactions energy: -890.090
where: short stacking energy: -370.736
Base-Backbone interact. energy: -0.686
local terms energy: -367.122800
where:
bonds (distance) C4'-P energy: -61.500
bonds (distance) P-C4' energy: -63.808
flat angles C4'-P-C4' energy: -75.237
flat angles P-C4'-P energy: -59.603
tors. eta vs tors. theta energy: -106.975
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: 3, replica: 1
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -1206.848040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.848040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.447880 (E_RNA)
where:
Base-Base interactions energy: -856.723
where: short stacking energy: -353.267
Base-Backbone interact. energy: -0.913
local terms energy: -349.811547
where:
bonds (distance) C4'-P energy: -58.478
bonds (distance) P-C4' energy: -66.224
flat angles C4'-P-C4' energy: -68.316
flat angles P-C4'-P energy: -47.644
tors. eta vs tors. theta energy: -109.150
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: 4, replica: 4
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -1160.171989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.171989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.264073 (E_RNA)
where:
Base-Base interactions energy: -821.227
where: short stacking energy: -328.268
Base-Backbone interact. energy: -0.440
local terms energy: -341.596803
where:
bonds (distance) C4'-P energy: -60.637
bonds (distance) P-C4' energy: -56.114
flat angles C4'-P-C4' energy: -72.289
flat angles P-C4'-P energy: -56.918
tors. eta vs tors. theta energy: -95.639
Dist. restrs. and SS energy: 3.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -1101.350912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.350912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.581646 (E_RNA)
where:
Base-Base interactions energy: -783.544
where: short stacking energy: -324.991
Base-Backbone interact. energy: -0.775
local terms energy: -318.262054
where:
bonds (distance) C4'-P energy: -51.931
bonds (distance) P-C4' energy: -51.363
flat angles C4'-P-C4' energy: -76.140
flat angles P-C4'-P energy: -45.766
tors. eta vs tors. theta energy: -93.061
Dist. restrs. and SS energy: 1.231 (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: 465
Temperature: 1.221429
Total energy: -1083.418038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.418038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.694108 (E_RNA)
where:
Base-Base interactions energy: -767.809
where: short stacking energy: -326.899
Base-Backbone interact. energy: 0.396
local terms energy: -320.281775
where:
bonds (distance) C4'-P energy: -65.898
bonds (distance) P-C4' energy: -66.024
flat angles C4'-P-C4' energy: -66.556
flat angles P-C4'-P energy: -33.314
tors. eta vs tors. theta energy: -88.489
Dist. restrs. and SS energy: 4.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -965.580895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.580895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.788165 (E_RNA)
where:
Base-Base interactions energy: -696.674
where: short stacking energy: -279.003
Base-Backbone interact. energy: -0.141
local terms energy: -272.972459
where:
bonds (distance) C4'-P energy: -51.495
bonds (distance) P-C4' energy: -52.460
flat angles C4'-P-C4' energy: -58.915
flat angles P-C4'-P energy: -43.798
tors. eta vs tors. theta energy: -66.304
Dist. restrs. and SS energy: 4.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -815.415483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.415483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.261782 (E_RNA)
where:
Base-Base interactions energy: -578.227
where: short stacking energy: -246.310
Base-Backbone interact. energy: 5.741
local terms energy: -258.775803
where:
bonds (distance) C4'-P energy: -59.801
bonds (distance) P-C4' energy: -56.791
flat angles C4'-P-C4' energy: -45.368
flat angles P-C4'-P energy: -36.557
tors. eta vs tors. theta energy: -60.259
Dist. restrs. and SS energy: 15.846 (S_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: 466
Temperature: 0.900000
Total energy: -1288.090017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.090017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.542214 (E_RNA)
where:
Base-Base interactions energy: -915.825
where: short stacking energy: -381.583
Base-Backbone interact. energy: -0.935
local terms energy: -371.833040
where:
bonds (distance) C4'-P energy: -61.695
bonds (distance) P-C4' energy: -62.951
flat angles C4'-P-C4' energy: -80.479
flat angles P-C4'-P energy: -58.358
tors. eta vs tors. theta energy: -108.350
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -1238.660132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.660132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.491632 (E_RNA)
where:
Base-Base interactions energy: -883.903
where: short stacking energy: -367.140
Base-Backbone interact. energy: 0.694
local terms energy: -356.282286
where:
bonds (distance) C4'-P energy: -70.316
bonds (distance) P-C4' energy: -50.997
flat angles C4'-P-C4' energy: -72.078
flat angles P-C4'-P energy: -57.142
tors. eta vs tors. theta energy: -105.749
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: 3, replica: 1
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -1193.036978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.036978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.736592 (E_RNA)
where:
Base-Base interactions energy: -842.139
where: short stacking energy: -349.044
Base-Backbone interact. energy: 1.753
local terms energy: -353.350601
where:
bonds (distance) C4'-P energy: -60.180
bonds (distance) P-C4' energy: -62.707
flat angles C4'-P-C4' energy: -72.055
flat angles P-C4'-P energy: -55.481
tors. eta vs tors. theta energy: -102.927
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: 4, replica: 4
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -1161.698644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.698644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.426832 (E_RNA)
where:
Base-Base interactions energy: -856.174
where: short stacking energy: -340.849
Base-Backbone interact. energy: -0.820
local terms energy: -309.433665
where:
bonds (distance) C4'-P energy: -51.905
bonds (distance) P-C4' energy: -58.812
flat angles C4'-P-C4' energy: -65.910
flat angles P-C4'-P energy: -37.195
tors. eta vs tors. theta energy: -95.613
Dist. restrs. and SS energy: 4.728 (S_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: 466
Temperature: 1.157143
Total energy: -1111.978424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.978424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.352087 (E_RNA)
where:
Base-Base interactions energy: -792.623
where: short stacking energy: -320.248
Base-Backbone interact. energy: 1.386
local terms energy: -322.115747
where:
bonds (distance) C4'-P energy: -62.810
bonds (distance) P-C4' energy: -65.733
flat angles C4'-P-C4' energy: -63.334
flat angles P-C4'-P energy: -41.246
tors. eta vs tors. theta energy: -88.993
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -1108.536394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.536394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.891761 (E_RNA)
where:
Base-Base interactions energy: -803.209
where: short stacking energy: -320.461
Base-Backbone interact. energy: -1.471
local terms energy: -307.211164
where:
bonds (distance) C4'-P energy: -45.902
bonds (distance) P-C4' energy: -58.065
flat angles C4'-P-C4' energy: -70.802
flat angles P-C4'-P energy: -37.226
tors. eta vs tors. theta energy: -95.216
Dist. restrs. and SS energy: 3.355 (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: 6
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -940.351514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.351514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.875529 (E_RNA)
where:
Base-Base interactions energy: -686.564
where: short stacking energy: -274.284
Base-Backbone interact. energy: -0.107
local terms energy: -258.203743
where:
bonds (distance) C4'-P energy: -51.563
bonds (distance) P-C4' energy: -49.485
flat angles C4'-P-C4' energy: -51.831
flat angles P-C4'-P energy: -37.953
tors. eta vs tors. theta energy: -67.371
Dist. restrs. and SS energy: 4.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -823.567538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.567538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.825610 (E_RNA)
where:
Base-Base interactions energy: -604.152
where: short stacking energy: -232.601
Base-Backbone interact. energy: -0.434
local terms energy: -229.239993
where:
bonds (distance) C4'-P energy: -38.841
bonds (distance) P-C4' energy: -44.294
flat angles C4'-P-C4' energy: -46.468
flat angles P-C4'-P energy: -42.624
tors. eta vs tors. theta energy: -57.013
Dist. restrs. and SS energy: 10.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1269.116120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.116120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.934909 (E_RNA)
where:
Base-Base interactions energy: -894.408
where: short stacking energy: -355.934
Base-Backbone interact. energy: 0.158
local terms energy: -375.685233
where:
bonds (distance) C4'-P energy: -61.261
bonds (distance) P-C4' energy: -76.222
flat angles C4'-P-C4' energy: -75.075
flat angles P-C4'-P energy: -60.159
tors. eta vs tors. theta energy: -102.968
Dist. restrs. and SS energy: 0.819 (S_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: 467
Temperature: 0.964286
Total energy: -1227.624375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.624375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.553092 (E_RNA)
where:
Base-Base interactions energy: -866.839
where: short stacking energy: -360.951
Base-Backbone interact. energy: -2.548
local terms energy: -359.166128
where:
bonds (distance) C4'-P energy: -58.909
bonds (distance) P-C4' energy: -55.506
flat angles C4'-P-C4' energy: -78.205
flat angles P-C4'-P energy: -56.992
tors. eta vs tors. theta energy: -109.555
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: 3, replica: 5
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -1222.846610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.846610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.894208 (E_RNA)
where:
Base-Base interactions energy: -876.669
where: short stacking energy: -361.337
Base-Backbone interact. energy: -0.400
local terms energy: -346.824963
where:
bonds (distance) C4'-P energy: -51.302
bonds (distance) P-C4' energy: -64.102
flat angles C4'-P-C4' energy: -75.067
flat angles P-C4'-P energy: -53.989
tors. eta vs tors. theta energy: -102.365
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: 4, replica: 4
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -1148.742997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.742997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.029256 (E_RNA)
where:
Base-Base interactions energy: -823.378
where: short stacking energy: -321.990
Base-Backbone interact. energy: -0.962
local terms energy: -328.688897
where:
bonds (distance) C4'-P energy: -52.331
bonds (distance) P-C4' energy: -67.946
flat angles C4'-P-C4' energy: -69.087
flat angles P-C4'-P energy: -45.742
tors. eta vs tors. theta energy: -93.583
Dist. restrs. and SS energy: 4.286 (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: 3
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -1071.709752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.709752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.230048 (E_RNA)
where:
Base-Base interactions energy: -773.670
where: short stacking energy: -314.778
Base-Backbone interact. energy: 1.645
local terms energy: -300.204794
where:
bonds (distance) C4'-P energy: -64.050
bonds (distance) P-C4' energy: -44.973
flat angles C4'-P-C4' energy: -68.019
flat angles P-C4'-P energy: -39.807
tors. eta vs tors. theta energy: -83.356
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: 6, replica: 8
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -1089.859922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.859922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.796046 (E_RNA)
where:
Base-Base interactions energy: -765.406
where: short stacking energy: -308.906
Base-Backbone interact. energy: -2.244
local terms energy: -325.146645
where:
bonds (distance) C4'-P energy: -57.017
bonds (distance) P-C4' energy: -60.669
flat angles C4'-P-C4' energy: -75.509
flat angles P-C4'-P energy: -41.336
tors. eta vs tors. theta energy: -90.616
Dist. restrs. and SS energy: 2.936 (S_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: 467
Temperature: 1.285714
Total energy: -943.667283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.667283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.653936 (E_RNA)
where:
Base-Base interactions energy: -668.309
where: short stacking energy: -275.674
Base-Backbone interact. energy: -0.096
local terms energy: -278.249309
where:
bonds (distance) C4'-P energy: -43.862
bonds (distance) P-C4' energy: -59.572
flat angles C4'-P-C4' energy: -70.720
flat angles P-C4'-P energy: -37.410
tors. eta vs tors. theta energy: -66.685
Dist. restrs. and SS energy: 2.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -831.586717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.586717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.759563 (E_RNA)
where:
Base-Base interactions energy: -588.241
where: short stacking energy: -224.183
Base-Backbone interact. energy: -0.707
local terms energy: -254.811783
where:
bonds (distance) C4'-P energy: -64.191
bonds (distance) P-C4' energy: -53.328
flat angles C4'-P-C4' energy: -50.509
flat angles P-C4'-P energy: -27.999
tors. eta vs tors. theta energy: -58.785
Dist. restrs. and SS energy: 12.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1283.661022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.661022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.190885 (E_RNA)
where:
Base-Base interactions energy: -917.992
where: short stacking energy: -353.168
Base-Backbone interact. energy: -0.107
local terms energy: -366.091898
where:
bonds (distance) C4'-P energy: -64.904
bonds (distance) P-C4' energy: -69.410
flat angles C4'-P-C4' energy: -76.210
flat angles P-C4'-P energy: -53.129
tors. eta vs tors. theta energy: -102.439
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: 1
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -1219.566350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.566350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.779931 (E_RNA)
where:
Base-Base interactions energy: -861.465
where: short stacking energy: -362.535
Base-Backbone interact. energy: -0.819
local terms energy: -357.495924
where:
bonds (distance) C4'-P energy: -69.021
bonds (distance) P-C4' energy: -60.905
flat angles C4'-P-C4' energy: -74.989
flat angles P-C4'-P energy: -47.750
tors. eta vs tors. theta energy: -104.831
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: 3, replica: 5
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -1236.225797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.225797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.657705 (E_RNA)
where:
Base-Base interactions energy: -874.958
where: short stacking energy: -366.458
Base-Backbone interact. energy: -0.410
local terms energy: -361.290311
where:
bonds (distance) C4'-P energy: -62.732
bonds (distance) P-C4' energy: -49.961
flat angles C4'-P-C4' energy: -79.202
flat angles P-C4'-P energy: -55.455
tors. eta vs tors. theta energy: -113.941
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: 4, replica: 4
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -1176.445650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.445650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.311858 (E_RNA)
where:
Base-Base interactions energy: -844.817
where: short stacking energy: -324.058
Base-Backbone interact. energy: -0.424
local terms energy: -334.071193
where:
bonds (distance) C4'-P energy: -58.757
bonds (distance) P-C4' energy: -63.513
flat angles C4'-P-C4' energy: -70.381
flat angles P-C4'-P energy: -41.561
tors. eta vs tors. theta energy: -99.859
Dist. restrs. and SS energy: 2.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -1099.188823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.188823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.552676 (E_RNA)
where:
Base-Base interactions energy: -781.295
where: short stacking energy: -317.397
Base-Backbone interact. energy: 0.211
local terms energy: -320.468461
where:
bonds (distance) C4'-P energy: -54.259
bonds (distance) P-C4' energy: -52.732
flat angles C4'-P-C4' energy: -75.510
flat angles P-C4'-P energy: -51.066
tors. eta vs tors. theta energy: -86.902
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -1084.519920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.519920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.753326 (E_RNA)
where:
Base-Base interactions energy: -778.350
where: short stacking energy: -304.695
Base-Backbone interact. energy: 0.128
local terms energy: -307.530678
where:
bonds (distance) C4'-P energy: -44.642
bonds (distance) P-C4' energy: -66.570
flat angles C4'-P-C4' energy: -65.145
flat angles P-C4'-P energy: -46.844
tors. eta vs tors. theta energy: -84.330
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: 7, replica: 6
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -945.684823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.684823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.860279 (E_RNA)
where:
Base-Base interactions energy: -672.026
where: short stacking energy: -267.964
Base-Backbone interact. energy: 0.264
local terms energy: -278.098513
where:
bonds (distance) C4'-P energy: -52.454
bonds (distance) P-C4' energy: -49.755
flat angles C4'-P-C4' energy: -63.684
flat angles P-C4'-P energy: -35.191
tors. eta vs tors. theta energy: -77.015
Dist. restrs. and SS energy: 4.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -896.056979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.056979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.688150 (E_RNA)
where:
Base-Base interactions energy: -639.496
where: short stacking energy: -254.055
Base-Backbone interact. energy: -0.642
local terms energy: -267.549611
where:
bonds (distance) C4'-P energy: -45.394
bonds (distance) P-C4' energy: -56.774
flat angles C4'-P-C4' energy: -60.699
flat angles P-C4'-P energy: -37.389
tors. eta vs tors. theta energy: -67.294
Dist. restrs. and SS energy: 11.631 (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: 7
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1289.825040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.825040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.621446 (E_RNA)
where:
Base-Base interactions energy: -919.422
where: short stacking energy: -370.883
Base-Backbone interact. energy: -1.654
local terms energy: -369.545759
where:
bonds (distance) C4'-P energy: -65.428
bonds (distance) P-C4' energy: -70.741
flat angles C4'-P-C4' energy: -73.957
flat angles P-C4'-P energy: -55.124
tors. eta vs tors. theta energy: -104.296
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -1264.058261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.058261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.615467 (E_RNA)
where:
Base-Base interactions energy: -885.712
where: short stacking energy: -364.159
Base-Backbone interact. energy: -0.795
local terms energy: -378.107713
where:
bonds (distance) C4'-P energy: -63.476
bonds (distance) P-C4' energy: -62.946
flat angles C4'-P-C4' energy: -77.493
flat angles P-C4'-P energy: -62.499
tors. eta vs tors. theta energy: -111.694
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: 3, replica: 1
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -1211.579814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.579814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.867586 (E_RNA)
where:
Base-Base interactions energy: -856.766
where: short stacking energy: -360.011
Base-Backbone interact. energy: -0.086
local terms energy: -356.015690
where:
bonds (distance) C4'-P energy: -64.103
bonds (distance) P-C4' energy: -62.191
flat angles C4'-P-C4' energy: -67.890
flat angles P-C4'-P energy: -50.879
tors. eta vs tors. theta energy: -110.953
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -1185.399678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.399678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.222459 (E_RNA)
where:
Base-Base interactions energy: -841.808
where: short stacking energy: -346.559
Base-Backbone interact. energy: 0.976
local terms energy: -347.390603
where:
bonds (distance) C4'-P energy: -61.998
bonds (distance) P-C4' energy: -64.262
flat angles C4'-P-C4' energy: -82.961
flat angles P-C4'-P energy: -38.974
tors. eta vs tors. theta energy: -99.195
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -1069.543484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.543484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.031792 (E_RNA)
where:
Base-Base interactions energy: -761.921
where: short stacking energy: -312.858
Base-Backbone interact. energy: -0.427
local terms energy: -309.683538
where:
bonds (distance) C4'-P energy: -49.793
bonds (distance) P-C4' energy: -59.991
flat angles C4'-P-C4' energy: -73.387
flat angles P-C4'-P energy: -46.581
tors. eta vs tors. theta energy: -79.932
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -1058.495699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.495699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.679291 (E_RNA)
where:
Base-Base interactions energy: -746.199
where: short stacking energy: -301.275
Base-Backbone interact. energy: -0.674
local terms energy: -312.806867
where:
bonds (distance) C4'-P energy: -55.381
bonds (distance) P-C4' energy: -61.550
flat angles C4'-P-C4' energy: -66.759
flat angles P-C4'-P energy: -37.987
tors. eta vs tors. theta energy: -91.130
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -985.610368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.610368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.615880 (E_RNA)
where:
Base-Base interactions energy: -705.973
where: short stacking energy: -284.605
Base-Backbone interact. energy: 0.333
local terms energy: -283.976229
where:
bonds (distance) C4'-P energy: -56.971
bonds (distance) P-C4' energy: -50.974
flat angles C4'-P-C4' energy: -66.679
flat angles P-C4'-P energy: -38.096
tors. eta vs tors. theta energy: -71.256
Dist. restrs. and SS energy: 4.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -877.997799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.997799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.772716 (E_RNA)
where:
Base-Base interactions energy: -646.087
where: short stacking energy: -253.014
Base-Backbone interact. energy: 2.144
local terms energy: -242.829457
where:
bonds (distance) C4'-P energy: -41.238
bonds (distance) P-C4' energy: -46.994
flat angles C4'-P-C4' energy: -56.356
flat angles P-C4'-P energy: -34.916
tors. eta vs tors. theta energy: -63.325
Dist. restrs. and SS energy: 8.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -1293.574434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.574434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.938708 (E_RNA)
where:
Base-Base interactions energy: -908.994
where: short stacking energy: -368.537
Base-Backbone interact. energy: -0.195
local terms energy: -384.749670
where:
bonds (distance) C4'-P energy: -66.124
bonds (distance) P-C4' energy: -72.830
flat angles C4'-P-C4' energy: -80.950
flat angles P-C4'-P energy: -54.949
tors. eta vs tors. theta energy: -109.897
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: 5
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -1248.182905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.182905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.542959 (E_RNA)
where:
Base-Base interactions energy: -885.915
where: short stacking energy: -365.962
Base-Backbone interact. energy: -0.253
local terms energy: -362.374290
where:
bonds (distance) C4'-P energy: -64.983
bonds (distance) P-C4' energy: -67.471
flat angles C4'-P-C4' energy: -69.059
flat angles P-C4'-P energy: -48.562
tors. eta vs tors. theta energy: -112.299
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: 3, replica: 1
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -1203.003068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.003068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.168265 (E_RNA)
where:
Base-Base interactions energy: -849.317
where: short stacking energy: -362.846
Base-Backbone interact. energy: -0.527
local terms energy: -354.324578
where:
bonds (distance) C4'-P energy: -57.552
bonds (distance) P-C4' energy: -68.398
flat angles C4'-P-C4' energy: -71.667
flat angles P-C4'-P energy: -49.741
tors. eta vs tors. theta energy: -106.967
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -1190.448340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.448340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.844417 (E_RNA)
where:
Base-Base interactions energy: -844.959
where: short stacking energy: -353.559
Base-Backbone interact. energy: -0.826
local terms energy: -349.058708
where:
bonds (distance) C4'-P energy: -58.858
bonds (distance) P-C4' energy: -67.542
flat angles C4'-P-C4' energy: -71.891
flat angles P-C4'-P energy: -53.693
tors. eta vs tors. theta energy: -97.075
Dist. restrs. and SS energy: 4.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -1086.306482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.306482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.621941 (E_RNA)
where:
Base-Base interactions energy: -785.817
where: short stacking energy: -314.127
Base-Backbone interact. energy: -0.393
local terms energy: -301.412568
where:
bonds (distance) C4'-P energy: -60.978
bonds (distance) P-C4' energy: -43.410
flat angles C4'-P-C4' energy: -59.622
flat angles P-C4'-P energy: -45.992
tors. eta vs tors. theta energy: -91.410
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: 6, replica: 8
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -1067.670391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.670391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.129481 (E_RNA)
where:
Base-Base interactions energy: -751.300
where: short stacking energy: -303.343
Base-Backbone interact. energy: -0.974
local terms energy: -317.855755
where:
bonds (distance) C4'-P energy: -55.242
bonds (distance) P-C4' energy: -60.847
flat angles C4'-P-C4' energy: -66.436
flat angles P-C4'-P energy: -47.828
tors. eta vs tors. theta energy: -87.503
Dist. restrs. and SS energy: 2.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -937.948830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.948830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.419707 (E_RNA)
where:
Base-Base interactions energy: -661.519
where: short stacking energy: -266.175
Base-Backbone interact. energy: -1.303
local terms energy: -279.598064
where:
bonds (distance) C4'-P energy: -38.917
bonds (distance) P-C4' energy: -60.748
flat angles C4'-P-C4' energy: -60.735
flat angles P-C4'-P energy: -51.155
tors. eta vs tors. theta energy: -68.044
Dist. restrs. and SS energy: 4.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -828.384065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.384065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.856783 (E_RNA)
where:
Base-Base interactions energy: -589.507
where: short stacking energy: -241.020
Base-Backbone interact. energy: -0.236
local terms energy: -250.114064
where:
bonds (distance) C4'-P energy: -41.449
bonds (distance) P-C4' energy: -51.689
flat angles C4'-P-C4' energy: -65.425
flat angles P-C4'-P energy: -37.329
tors. eta vs tors. theta energy: -54.222
Dist. restrs. and SS energy: 11.473 (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: 7
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -1296.703313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.703313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.263865 (E_RNA)
where:
Base-Base interactions energy: -915.875
where: short stacking energy: -374.112
Base-Backbone interact. energy: 0.996
local terms energy: -382.384321
where:
bonds (distance) C4'-P energy: -62.950
bonds (distance) P-C4' energy: -68.817
flat angles C4'-P-C4' energy: -80.793
flat angles P-C4'-P energy: -61.067
tors. eta vs tors. theta energy: -108.757
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: 5
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -1259.685277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.685277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.259227 (E_RNA)
where:
Base-Base interactions energy: -892.308
where: short stacking energy: -359.978
Base-Backbone interact. energy: -0.289
local terms energy: -367.661523
where:
bonds (distance) C4'-P energy: -59.163
bonds (distance) P-C4' energy: -60.334
flat angles C4'-P-C4' energy: -79.906
flat angles P-C4'-P energy: -61.098
tors. eta vs tors. theta energy: -107.160
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: 1
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -1204.476664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.476664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.149269 (E_RNA)
where:
Base-Base interactions energy: -841.591
where: short stacking energy: -339.796
Base-Backbone interact. energy: -1.491
local terms energy: -362.066913
where:
bonds (distance) C4'-P energy: -70.405
bonds (distance) P-C4' energy: -69.757
flat angles C4'-P-C4' energy: -68.067
flat angles P-C4'-P energy: -48.134
tors. eta vs tors. theta energy: -105.705
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: 4, replica: 4
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -1169.640060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.640060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.715832 (E_RNA)
where:
Base-Base interactions energy: -836.278
where: short stacking energy: -347.459
Base-Backbone interact. energy: -0.964
local terms energy: -336.474389
where:
bonds (distance) C4'-P energy: -69.352
bonds (distance) P-C4' energy: -54.445
flat angles C4'-P-C4' energy: -67.880
flat angles P-C4'-P energy: -39.961
tors. eta vs tors. theta energy: -104.835
Dist. restrs. and SS energy: 4.076 (S_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: 471
Temperature: 1.157143
Total energy: -1104.125648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.125648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.636917 (E_RNA)
where:
Base-Base interactions energy: -791.350
where: short stacking energy: -325.259
Base-Backbone interact. energy: 3.938
local terms energy: -317.225427
where:
bonds (distance) C4'-P energy: -48.755
bonds (distance) P-C4' energy: -65.568
flat angles C4'-P-C4' energy: -57.979
flat angles P-C4'-P energy: -45.289
tors. eta vs tors. theta energy: -99.634
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: 6, replica: 6
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -946.548421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.548421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.302653 (E_RNA)
where:
Base-Base interactions energy: -676.139
where: short stacking energy: -280.697
Base-Backbone interact. energy: -1.886
local terms energy: -276.277895
where:
bonds (distance) C4'-P energy: -53.777
bonds (distance) P-C4' energy: -58.524
flat angles C4'-P-C4' energy: -59.410
flat angles P-C4'-P energy: -30.057
tors. eta vs tors. theta energy: -74.509
Dist. restrs. and SS energy: 7.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -1034.059300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.059300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.522908 (E_RNA)
where:
Base-Base interactions energy: -752.513
where: short stacking energy: -294.303
Base-Backbone interact. energy: -0.811
local terms energy: -285.198363
where:
bonds (distance) C4'-P energy: -46.518
bonds (distance) P-C4' energy: -54.303
flat angles C4'-P-C4' energy: -53.048
flat angles P-C4'-P energy: -47.635
tors. eta vs tors. theta energy: -83.694
Dist. restrs. and SS energy: 4.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -864.470312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.470312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.316708 (E_RNA)
where:
Base-Base interactions energy: -605.800
where: short stacking energy: -236.373
Base-Backbone interact. energy: -0.329
local terms energy: -270.187281
where:
bonds (distance) C4'-P energy: -58.247
bonds (distance) P-C4' energy: -59.377
flat angles C4'-P-C4' energy: -52.188
flat angles P-C4'-P energy: -39.142
tors. eta vs tors. theta energy: -61.234
Dist. restrs. and SS energy: 11.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -1289.984247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.984247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.767907 (E_RNA)
where:
Base-Base interactions energy: -912.986
where: short stacking energy: -376.127
Base-Backbone interact. energy: -1.133
local terms energy: -377.354113
where:
bonds (distance) C4'-P energy: -58.162
bonds (distance) P-C4' energy: -67.787
flat angles C4'-P-C4' energy: -83.679
flat angles P-C4'-P energy: -63.718
tors. eta vs tors. theta energy: -104.008
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -1274.358644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.358644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.917676 (E_RNA)
where:
Base-Base interactions energy: -903.577
where: short stacking energy: -382.291
Base-Backbone interact. energy: -1.094
local terms energy: -370.246514
where:
bonds (distance) C4'-P energy: -63.123
bonds (distance) P-C4' energy: -64.166
flat angles C4'-P-C4' energy: -77.931
flat angles P-C4'-P energy: -51.624
tors. eta vs tors. theta energy: -113.404
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: 1
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -1169.196027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.196027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.758080 (E_RNA)
where:
Base-Base interactions energy: -831.977
where: short stacking energy: -337.335
Base-Backbone interact. energy: -1.393
local terms energy: -336.387957
where:
bonds (distance) C4'-P energy: -59.782
bonds (distance) P-C4' energy: -54.151
flat angles C4'-P-C4' energy: -73.364
flat angles P-C4'-P energy: -56.244
tors. eta vs tors. theta energy: -92.847
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: 4
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -1202.277829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.277829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.482987 (E_RNA)
where:
Base-Base interactions energy: -882.340
where: short stacking energy: -354.116
Base-Backbone interact. energy: 0.755
local terms energy: -324.898277
where:
bonds (distance) C4'-P energy: -56.148
bonds (distance) P-C4' energy: -61.972
flat angles C4'-P-C4' energy: -63.605
flat angles P-C4'-P energy: -42.914
tors. eta vs tors. theta energy: -100.258
Dist. restrs. and SS energy: 4.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -1090.505996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.505996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.865570 (E_RNA)
where:
Base-Base interactions energy: -792.869
where: short stacking energy: -316.308
Base-Backbone interact. energy: 0.241
local terms energy: -299.237839
where:
bonds (distance) C4'-P energy: -48.090
bonds (distance) P-C4' energy: -48.741
flat angles C4'-P-C4' energy: -63.732
flat angles P-C4'-P energy: -45.482
tors. eta vs tors. theta energy: -93.194
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -994.859494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.859494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.792732 (E_RNA)
where:
Base-Base interactions energy: -705.725
where: short stacking energy: -289.998
Base-Backbone interact. energy: -1.820
local terms energy: -290.247435
where:
bonds (distance) C4'-P energy: -52.767
bonds (distance) P-C4' energy: -50.162
flat angles C4'-P-C4' energy: -68.838
flat angles P-C4'-P energy: -40.516
tors. eta vs tors. theta energy: -77.964
Dist. restrs. and SS energy: 2.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -1048.758501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.758501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.017829 (E_RNA)
where:
Base-Base interactions energy: -757.418
where: short stacking energy: -291.683
Base-Backbone interact. energy: 1.568
local terms energy: -297.168145
where:
bonds (distance) C4'-P energy: -55.470
bonds (distance) P-C4' energy: -55.937
flat angles C4'-P-C4' energy: -56.912
flat angles P-C4'-P energy: -40.207
tors. eta vs tors. theta energy: -88.642
Dist. restrs. and SS energy: 4.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -828.408164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.408164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.133854 (E_RNA)
where:
Base-Base interactions energy: -594.271
where: short stacking energy: -243.153
Base-Backbone interact. energy: 4.745
local terms energy: -250.608080
where:
bonds (distance) C4'-P energy: -50.552
bonds (distance) P-C4' energy: -54.028
flat angles C4'-P-C4' energy: -55.186
flat angles P-C4'-P energy: -35.803
tors. eta vs tors. theta energy: -55.039
Dist. restrs. and SS energy: 11.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -1269.333276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.333276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.972701 (E_RNA)
where:
Base-Base interactions energy: -895.313
where: short stacking energy: -367.636
Base-Backbone interact. energy: -1.403
local terms energy: -373.256875
where:
bonds (distance) C4'-P energy: -63.708
bonds (distance) P-C4' energy: -67.129
flat angles C4'-P-C4' energy: -79.391
flat angles P-C4'-P energy: -52.864
tors. eta vs tors. theta energy: -110.165
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: 2, replica: 5
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -1278.757065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.757065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.499668 (E_RNA)
where:
Base-Base interactions energy: -905.859
where: short stacking energy: -375.085
Base-Backbone interact. energy: -1.535
local terms energy: -372.105662
where:
bonds (distance) C4'-P energy: -73.601
bonds (distance) P-C4' energy: -66.753
flat angles C4'-P-C4' energy: -71.212
flat angles P-C4'-P energy: -48.327
tors. eta vs tors. theta energy: -112.213
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: 3, replica: 1
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -1174.244096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.059264 (E_RNA)
where:
Base-Base interactions energy: -833.154
where: short stacking energy: -340.600
Base-Backbone interact. energy: -0.219
local terms energy: -341.685578
where:
bonds (distance) C4'-P energy: -58.067
bonds (distance) P-C4' energy: -67.210
flat angles C4'-P-C4' energy: -72.868
flat angles P-C4'-P energy: -45.851
tors. eta vs tors. theta energy: -97.689
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: 4, replica: 4
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -1174.505698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.505698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.191148 (E_RNA)
where:
Base-Base interactions energy: -844.037
where: short stacking energy: -342.942
Base-Backbone interact. energy: -1.108
local terms energy: -332.046026
where:
bonds (distance) C4'-P energy: -62.014
bonds (distance) P-C4' energy: -63.227
flat angles C4'-P-C4' energy: -60.925
flat angles P-C4'-P energy: -46.293
tors. eta vs tors. theta energy: -99.588
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -1096.737324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.737324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.993664 (E_RNA)
where:
Base-Base interactions energy: -781.199
where: short stacking energy: -316.438
Base-Backbone interact. energy: -0.532
local terms energy: -316.262760
where:
bonds (distance) C4'-P energy: -57.539
bonds (distance) P-C4' energy: -50.507
flat angles C4'-P-C4' energy: -64.546
flat angles P-C4'-P energy: -51.337
tors. eta vs tors. theta energy: -92.332
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: 6, replica: 8
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -1085.435579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.435579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.943457 (E_RNA)
where:
Base-Base interactions energy: -776.257
where: short stacking energy: -315.410
Base-Backbone interact. energy: -1.206
local terms energy: -312.479691
where:
bonds (distance) C4'-P energy: -56.645
bonds (distance) P-C4' energy: -55.298
flat angles C4'-P-C4' energy: -70.696
flat angles P-C4'-P energy: -41.201
tors. eta vs tors. theta energy: -88.639
Dist. restrs. and SS energy: 4.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -957.102649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.102649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.239599 (E_RNA)
where:
Base-Base interactions energy: -669.280
where: short stacking energy: -272.412
Base-Backbone interact. energy: -2.916
local terms energy: -288.043550
where:
bonds (distance) C4'-P energy: -54.003
bonds (distance) P-C4' energy: -56.349
flat angles C4'-P-C4' energy: -60.280
flat angles P-C4'-P energy: -45.207
tors. eta vs tors. theta energy: -72.205
Dist. restrs. and SS energy: 3.137 (S_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: 473
Temperature: 1.350000
Total energy: -808.400892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.400892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.283632 (E_RNA)
where:
Base-Base interactions energy: -564.325
where: short stacking energy: -230.684
Base-Backbone interact. energy: 3.167
local terms energy: -259.125536
where:
bonds (distance) C4'-P energy: -51.626
bonds (distance) P-C4' energy: -56.539
flat angles C4'-P-C4' energy: -54.033
flat angles P-C4'-P energy: -38.174
tors. eta vs tors. theta energy: -58.755
Dist. restrs. and SS energy: 11.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -1280.774897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.774897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.215831 (E_RNA)
where:
Base-Base interactions energy: -910.801
where: short stacking energy: -365.881
Base-Backbone interact. energy: -0.110
local terms energy: -370.305074
where:
bonds (distance) C4'-P energy: -64.851
bonds (distance) P-C4' energy: -67.142
flat angles C4'-P-C4' energy: -72.046
flat angles P-C4'-P energy: -54.484
tors. eta vs tors. theta energy: -111.783
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: 5
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -1272.920143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.920143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.862098 (E_RNA)
where:
Base-Base interactions energy: -895.395
where: short stacking energy: -373.728
Base-Backbone interact. energy: -0.400
local terms energy: -378.067040
where:
bonds (distance) C4'-P energy: -60.420
bonds (distance) P-C4' energy: -73.179
flat angles C4'-P-C4' energy: -84.422
flat angles P-C4'-P energy: -51.805
tors. eta vs tors. theta energy: -108.241
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: 3, replica: 4
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -1202.888857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.888857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.095958 (E_RNA)
where:
Base-Base interactions energy: -851.078
where: short stacking energy: -359.170
Base-Backbone interact. energy: 0.017
local terms energy: -356.035209
where:
bonds (distance) C4'-P energy: -64.258
bonds (distance) P-C4' energy: -61.350
flat angles C4'-P-C4' energy: -70.556
flat angles P-C4'-P energy: -57.034
tors. eta vs tors. theta energy: -102.837
Dist. restrs. and SS energy: 4.207 (S_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: 1.092857
Total energy: -1199.758784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.758784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.270418 (E_RNA)
where:
Base-Base interactions energy: -839.685
where: short stacking energy: -340.853
Base-Backbone interact. energy: -1.015
local terms energy: -359.570919
where:
bonds (distance) C4'-P energy: -61.203
bonds (distance) P-C4' energy: -62.068
flat angles C4'-P-C4' energy: -84.366
flat angles P-C4'-P energy: -48.243
tors. eta vs tors. theta energy: -103.691
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: 5, replica: 8
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -1089.473799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.473799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.235599 (E_RNA)
where:
Base-Base interactions energy: -776.246
where: short stacking energy: -308.239
Base-Backbone interact. energy: -1.704
local terms energy: -314.285938
where:
bonds (distance) C4'-P energy: -58.912
bonds (distance) P-C4' energy: -58.979
flat angles C4'-P-C4' energy: -66.294
flat angles P-C4'-P energy: -37.474
tors. eta vs tors. theta energy: -92.627
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -1085.046521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.046521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.740957 (E_RNA)
where:
Base-Base interactions energy: -770.709
where: short stacking energy: -316.838
Base-Backbone interact. energy: -0.415
local terms energy: -314.617390
where:
bonds (distance) C4'-P energy: -57.520
bonds (distance) P-C4' energy: -64.753
flat angles C4'-P-C4' energy: -60.157
flat angles P-C4'-P energy: -38.613
tors. eta vs tors. theta energy: -93.573
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: 7, replica: 6
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -956.229967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.229967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.125289 (E_RNA)
where:
Base-Base interactions energy: -668.762
where: short stacking energy: -266.658
Base-Backbone interact. energy: 2.731
local terms energy: -294.094765
where:
bonds (distance) C4'-P energy: -60.255
bonds (distance) P-C4' energy: -60.769
flat angles C4'-P-C4' energy: -59.277
flat angles P-C4'-P energy: -36.514
tors. eta vs tors. theta energy: -77.280
Dist. restrs. and SS energy: 3.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -813.632421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.632421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.482987 (E_RNA)
where:
Base-Base interactions energy: -579.952
where: short stacking energy: -233.455
Base-Backbone interact. energy: -1.239
local terms energy: -241.292766
where:
bonds (distance) C4'-P energy: -32.428
bonds (distance) P-C4' energy: -59.915
flat angles C4'-P-C4' energy: -52.502
flat angles P-C4'-P energy: -44.178
tors. eta vs tors. theta energy: -52.269
Dist. restrs. and SS energy: 8.851 (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: 7
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -1290.907319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.907319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.598126 (E_RNA)
where:
Base-Base interactions energy: -923.531
where: short stacking energy: -375.596
Base-Backbone interact. energy: -1.037
local terms energy: -367.030491
where:
bonds (distance) C4'-P energy: -68.401
bonds (distance) P-C4' energy: -65.820
flat angles C4'-P-C4' energy: -71.583
flat angles P-C4'-P energy: -55.706
tors. eta vs tors. theta energy: -105.521
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: 5
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -1281.861050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.861050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.268323 (E_RNA)
where:
Base-Base interactions energy: -899.208
where: short stacking energy: -370.195
Base-Backbone interact. energy: -0.472
local terms energy: -382.588817
where:
bonds (distance) C4'-P energy: -64.549
bonds (distance) P-C4' energy: -62.464
flat angles C4'-P-C4' energy: -84.356
flat angles P-C4'-P energy: -57.818
tors. eta vs tors. theta energy: -113.402
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: 4
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -1210.858287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.858287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.586429 (E_RNA)
where:
Base-Base interactions energy: -863.838
where: short stacking energy: -347.030
Base-Backbone interact. energy: -0.005
local terms energy: -349.743826
where:
bonds (distance) C4'-P energy: -68.970
bonds (distance) P-C4' energy: -52.771
flat angles C4'-P-C4' energy: -74.334
flat angles P-C4'-P energy: -54.186
tors. eta vs tors. theta energy: -99.484
Dist. restrs. and SS energy: 2.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -1189.355001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.355001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.859308 (E_RNA)
where:
Base-Base interactions energy: -832.462
where: short stacking energy: -336.809
Base-Backbone interact. energy: -1.695
local terms energy: -355.701614
where:
bonds (distance) C4'-P energy: -70.229
bonds (distance) P-C4' energy: -60.931
flat angles C4'-P-C4' energy: -76.808
flat angles P-C4'-P energy: -45.938
tors. eta vs tors. theta energy: -101.795
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: 8
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -1103.156893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.156893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.716754 (E_RNA)
where:
Base-Base interactions energy: -802.644
where: short stacking energy: -337.594
Base-Backbone interact. energy: 3.858
local terms energy: -307.931419
where:
bonds (distance) C4'-P energy: -45.305
bonds (distance) P-C4' energy: -56.149
flat angles C4'-P-C4' energy: -71.739
flat angles P-C4'-P energy: -38.600
tors. eta vs tors. theta energy: -96.138
Dist. restrs. and SS energy: 3.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -1046.973077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.973077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.201417 (E_RNA)
where:
Base-Base interactions energy: -763.328
where: short stacking energy: -300.166
Base-Backbone interact. energy: 3.794
local terms energy: -288.667453
where:
bonds (distance) C4'-P energy: -46.149
bonds (distance) P-C4' energy: -56.377
flat angles C4'-P-C4' energy: -55.188
flat angles P-C4'-P energy: -42.606
tors. eta vs tors. theta energy: -88.347
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -939.928413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.928413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.616307 (E_RNA)
where:
Base-Base interactions energy: -659.656
where: short stacking energy: -278.360
Base-Backbone interact. energy: 1.145
local terms energy: -293.104648
where:
bonds (distance) C4'-P energy: -56.655
bonds (distance) P-C4' energy: -51.940
flat angles C4'-P-C4' energy: -68.520
flat angles P-C4'-P energy: -44.469
tors. eta vs tors. theta energy: -71.520
Dist. restrs. and SS energy: 11.688 (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: 2
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -809.234444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.234444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.797893 (E_RNA)
where:
Base-Base interactions energy: -579.472
where: short stacking energy: -232.913
Base-Backbone interact. energy: 0.642
local terms energy: -238.968368
where:
bonds (distance) C4'-P energy: -49.731
bonds (distance) P-C4' energy: -39.985
flat angles C4'-P-C4' energy: -50.360
flat angles P-C4'-P energy: -39.019
tors. eta vs tors. theta energy: -59.873
Dist. restrs. and SS energy: 8.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1295.301061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.301061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.801356 (E_RNA)
where:
Base-Base interactions energy: -923.260
where: short stacking energy: -377.256
Base-Backbone interact. energy: 0.915
local terms energy: -373.629165
where:
bonds (distance) C4'-P energy: -59.146
bonds (distance) P-C4' energy: -64.253
flat angles C4'-P-C4' energy: -87.835
flat angles P-C4'-P energy: -56.037
tors. eta vs tors. theta energy: -106.358
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -1273.226341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.226341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.741928 (E_RNA)
where:
Base-Base interactions energy: -895.560
where: short stacking energy: -372.967
Base-Backbone interact. energy: -1.049
local terms energy: -377.132707
where:
bonds (distance) C4'-P energy: -61.194
bonds (distance) P-C4' energy: -70.862
flat angles C4'-P-C4' energy: -75.136
flat angles P-C4'-P energy: -52.149
tors. eta vs tors. theta energy: -117.791
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: 3, replica: 4
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -1215.819919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.819919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.106176 (E_RNA)
where:
Base-Base interactions energy: -881.992
where: short stacking energy: -357.719
Base-Backbone interact. energy: -0.244
local terms energy: -336.870916
where:
bonds (distance) C4'-P energy: -55.184
bonds (distance) P-C4' energy: -65.240
flat angles C4'-P-C4' energy: -68.808
flat angles P-C4'-P energy: -49.349
tors. eta vs tors. theta energy: -98.290
Dist. restrs. and SS energy: 3.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -1203.438037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.438037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.448176 (E_RNA)
where:
Base-Base interactions energy: -863.733
where: short stacking energy: -363.493
Base-Backbone interact. energy: -1.982
local terms energy: -338.732897
where:
bonds (distance) C4'-P energy: -48.432
bonds (distance) P-C4' energy: -62.556
flat angles C4'-P-C4' energy: -67.763
flat angles P-C4'-P energy: -55.004
tors. eta vs tors. theta energy: -104.978
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: 5, replica: 8
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -1114.939850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.939850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.254269 (E_RNA)
where:
Base-Base interactions energy: -788.034
where: short stacking energy: -341.617
Base-Backbone interact. energy: -0.357
local terms energy: -330.862867
where:
bonds (distance) C4'-P energy: -58.565
bonds (distance) P-C4' energy: -48.602
flat angles C4'-P-C4' energy: -76.333
flat angles P-C4'-P energy: -48.643
tors. eta vs tors. theta energy: -98.719
Dist. restrs. and SS energy: 4.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -1080.128592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.128592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.534968 (E_RNA)
where:
Base-Base interactions energy: -772.977
where: short stacking energy: -313.737
Base-Backbone interact. energy: 1.433
local terms energy: -309.990690
where:
bonds (distance) C4'-P energy: -38.822
bonds (distance) P-C4' energy: -70.705
flat angles C4'-P-C4' energy: -59.687
flat angles P-C4'-P energy: -47.023
tors. eta vs tors. theta energy: -93.755
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -973.901373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.901373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.375398 (E_RNA)
where:
Base-Base interactions energy: -675.370
where: short stacking energy: -286.803
Base-Backbone interact. energy: 4.436
local terms energy: -307.440972
where:
bonds (distance) C4'-P energy: -55.837
bonds (distance) P-C4' energy: -62.766
flat angles C4'-P-C4' energy: -67.150
flat angles P-C4'-P energy: -48.009
tors. eta vs tors. theta energy: -73.679
Dist. restrs. and SS energy: 4.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -834.280306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.280306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.633035 (E_RNA)
where:
Base-Base interactions energy: -600.441
where: short stacking energy: -246.367
Base-Backbone interact. energy: -3.260
local terms energy: -242.931820
where:
bonds (distance) C4'-P energy: -44.510
bonds (distance) P-C4' energy: -45.327
flat angles C4'-P-C4' energy: -62.470
flat angles P-C4'-P energy: -23.936
tors. eta vs tors. theta energy: -66.688
Dist. restrs. and SS energy: 12.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -1284.928408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.928408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.707253 (E_RNA)
where:
Base-Base interactions energy: -921.404
where: short stacking energy: -385.157
Base-Backbone interact. energy: -0.753
local terms energy: -363.550801
where:
bonds (distance) C4'-P energy: -63.341
bonds (distance) P-C4' energy: -64.130
flat angles C4'-P-C4' energy: -74.758
flat angles P-C4'-P energy: -50.114
tors. eta vs tors. theta energy: -111.209
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -1280.550088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.550088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.055721 (E_RNA)
where:
Base-Base interactions energy: -902.144
where: short stacking energy: -372.422
Base-Backbone interact. energy: -0.417
local terms energy: -378.495403
where:
bonds (distance) C4'-P energy: -67.510
bonds (distance) P-C4' energy: -57.985
flat angles C4'-P-C4' energy: -84.950
flat angles P-C4'-P energy: -55.763
tors. eta vs tors. theta energy: -112.287
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: 4
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -1210.585911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.585911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.132482 (E_RNA)
where:
Base-Base interactions energy: -880.466
where: short stacking energy: -347.559
Base-Backbone interact. energy: 0.516
local terms energy: -333.183280
where:
bonds (distance) C4'-P energy: -52.821
bonds (distance) P-C4' energy: -61.395
flat angles C4'-P-C4' energy: -74.373
flat angles P-C4'-P energy: -47.480
tors. eta vs tors. theta energy: -97.114
Dist. restrs. and SS energy: 2.547 (S_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: 477
Temperature: 1.092857
Total energy: -1193.925086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.925086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.885080 (E_RNA)
where:
Base-Base interactions energy: -856.342
where: short stacking energy: -340.451
Base-Backbone interact. energy: -0.426
local terms energy: -338.116791
where:
bonds (distance) C4'-P energy: -54.575
bonds (distance) P-C4' energy: -70.249
flat angles C4'-P-C4' energy: -70.886
flat angles P-C4'-P energy: -49.555
tors. eta vs tors. theta energy: -92.853
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: 5, replica: 8
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -1115.202393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.202393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.189443 (E_RNA)
where:
Base-Base interactions energy: -791.854
where: short stacking energy: -318.244
Base-Backbone interact. energy: 1.483
local terms energy: -326.819173
where:
bonds (distance) C4'-P energy: -70.028
bonds (distance) P-C4' energy: -50.252
flat angles C4'-P-C4' energy: -72.411
flat angles P-C4'-P energy: -43.649
tors. eta vs tors. theta energy: -90.479
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -1060.984133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.984133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.034172 (E_RNA)
where:
Base-Base interactions energy: -755.002
where: short stacking energy: -308.341
Base-Backbone interact. energy: -0.548
local terms energy: -306.484172
where:
bonds (distance) C4'-P energy: -57.493
bonds (distance) P-C4' energy: -69.623
flat angles C4'-P-C4' energy: -51.467
flat angles P-C4'-P energy: -37.828
tors. eta vs tors. theta energy: -90.073
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: 7, replica: 6
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -901.371942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.371942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.524371 (E_RNA)
where:
Base-Base interactions energy: -620.851
where: short stacking energy: -237.335
Base-Backbone interact. energy: 0.555
local terms energy: -286.228008
where:
bonds (distance) C4'-P energy: -55.513
bonds (distance) P-C4' energy: -59.292
flat angles C4'-P-C4' energy: -56.040
flat angles P-C4'-P energy: -44.682
tors. eta vs tors. theta energy: -70.701
Dist. restrs. and SS energy: 5.152 (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: 2
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -874.761946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.761946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.059082 (E_RNA)
where:
Base-Base interactions energy: -602.708
where: short stacking energy: -248.877
Base-Backbone interact. energy: -0.512
local terms energy: -283.839506
where:
bonds (distance) C4'-P energy: -51.133
bonds (distance) P-C4' energy: -63.752
flat angles C4'-P-C4' energy: -66.083
flat angles P-C4'-P energy: -34.247
tors. eta vs tors. theta energy: -68.624
Dist. restrs. and SS energy: 12.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1290.818725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.818725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.780533 (E_RNA)
where:
Base-Base interactions energy: -921.919
where: short stacking energy: -388.864
Base-Backbone interact. energy: -0.345
local terms energy: -369.516461
where:
bonds (distance) C4'-P energy: -64.717
bonds (distance) P-C4' energy: -64.210
flat angles C4'-P-C4' energy: -79.754
flat angles P-C4'-P energy: -46.164
tors. eta vs tors. theta energy: -114.671
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: 2, replica: 7
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -1263.532554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.532554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.292279 (E_RNA)
where:
Base-Base interactions energy: -889.994
where: short stacking energy: -370.735
Base-Backbone interact. energy: -0.729
local terms energy: -373.569102
where:
bonds (distance) C4'-P energy: -70.203
bonds (distance) P-C4' energy: -66.839
flat angles C4'-P-C4' energy: -76.811
flat angles P-C4'-P energy: -49.468
tors. eta vs tors. theta energy: -110.248
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: 4
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -1210.332666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.332666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.962835 (E_RNA)
where:
Base-Base interactions energy: -873.552
where: short stacking energy: -344.297
Base-Backbone interact. energy: -0.966
local terms energy: -339.444822
where:
bonds (distance) C4'-P energy: -52.260
bonds (distance) P-C4' energy: -58.473
flat angles C4'-P-C4' energy: -72.299
flat angles P-C4'-P energy: -53.404
tors. eta vs tors. theta energy: -103.009
Dist. restrs. and SS energy: 3.630 (S_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: 1.092857
Total energy: -1203.554696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.554696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.692019 (E_RNA)
where:
Base-Base interactions energy: -868.758
where: short stacking energy: -349.924
Base-Backbone interact. energy: -0.830
local terms energy: -335.103685
where:
bonds (distance) C4'-P energy: -60.285
bonds (distance) P-C4' energy: -52.327
flat angles C4'-P-C4' energy: -73.753
flat angles P-C4'-P energy: -46.645
tors. eta vs tors. theta energy: -102.093
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -1073.270229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.270229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.788380 (E_RNA)
where:
Base-Base interactions energy: -750.673
where: short stacking energy: -310.497
Base-Backbone interact. energy: 1.635
local terms energy: -327.750645
where:
bonds (distance) C4'-P energy: -62.223
bonds (distance) P-C4' energy: -55.451
flat angles C4'-P-C4' energy: -76.731
flat angles P-C4'-P energy: -45.173
tors. eta vs tors. theta energy: -88.172
Dist. restrs. and SS energy: 3.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -1073.179851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.179851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.186641 (E_RNA)
where:
Base-Base interactions energy: -773.087
where: short stacking energy: -313.663
Base-Backbone interact. energy: 0.885
local terms energy: -302.984558
where:
bonds (distance) C4'-P energy: -48.213
bonds (distance) P-C4' energy: -57.198
flat angles C4'-P-C4' energy: -61.184
flat angles P-C4'-P energy: -44.481
tors. eta vs tors. theta energy: -91.908
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -899.948944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.948944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.402572 (E_RNA)
where:
Base-Base interactions energy: -654.451
where: short stacking energy: -270.703
Base-Backbone interact. energy: 4.832
local terms energy: -253.784262
where:
bonds (distance) C4'-P energy: -42.054
bonds (distance) P-C4' energy: -62.860
flat angles C4'-P-C4' energy: -50.095
flat angles P-C4'-P energy: -32.788
tors. eta vs tors. theta energy: -65.987
Dist. restrs. and SS energy: 3.454 (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: 2
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -834.255410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.255410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.944658 (E_RNA)
where:
Base-Base interactions energy: -569.282
where: short stacking energy: -225.780
Base-Backbone interact. energy: 1.265
local terms energy: -284.927524
where:
bonds (distance) C4'-P energy: -60.234
bonds (distance) P-C4' energy: -65.639
flat angles C4'-P-C4' energy: -52.640
flat angles P-C4'-P energy: -43.861
tors. eta vs tors. theta energy: -62.553
Dist. restrs. and SS energy: 18.689 (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: 5
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -1291.507900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.507900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.142065 (E_RNA)
where:
Base-Base interactions energy: -914.317
where: short stacking energy: -383.775
Base-Backbone interact. energy: -0.865
local terms energy: -376.959645
where:
bonds (distance) C4'-P energy: -66.017
bonds (distance) P-C4' energy: -72.278
flat angles C4'-P-C4' energy: -78.507
flat angles P-C4'-P energy: -44.586
tors. eta vs tors. theta energy: -115.571
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: 2, replica: 7
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -1252.717349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.717349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.377161 (E_RNA)
where:
Base-Base interactions energy: -883.305
where: short stacking energy: -361.811
Base-Backbone interact. energy: -0.704
local terms energy: -369.367650
where:
bonds (distance) C4'-P energy: -62.335
bonds (distance) P-C4' energy: -66.344
flat angles C4'-P-C4' energy: -76.431
flat angles P-C4'-P energy: -55.666
tors. eta vs tors. theta energy: -108.591
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: 3, replica: 4
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -1193.883863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.883863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.609283 (E_RNA)
where:
Base-Base interactions energy: -845.082
where: short stacking energy: -340.997
Base-Backbone interact. energy: -0.631
local terms energy: -351.895888
where:
bonds (distance) C4'-P energy: -63.549
bonds (distance) P-C4' energy: -62.704
flat angles C4'-P-C4' energy: -68.910
flat angles P-C4'-P energy: -46.588
tors. eta vs tors. theta energy: -110.144
Dist. restrs. and SS energy: 3.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -1198.239620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.239620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.671928 (E_RNA)
where:
Base-Base interactions energy: -847.160
where: short stacking energy: -340.376
Base-Backbone interact. energy: -0.611
local terms energy: -350.900395
where:
bonds (distance) C4'-P energy: -57.118
bonds (distance) P-C4' energy: -69.721
flat angles C4'-P-C4' energy: -77.657
flat angles P-C4'-P energy: -50.533
tors. eta vs tors. theta energy: -95.871
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: 5, replica: 8
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -1075.600055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.600055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.692928 (E_RNA)
where:
Base-Base interactions energy: -757.131
where: short stacking energy: -306.748
Base-Backbone interact. energy: -1.687
local terms energy: -319.875485
where:
bonds (distance) C4'-P energy: -55.275
bonds (distance) P-C4' energy: -59.885
flat angles C4'-P-C4' energy: -70.040
flat angles P-C4'-P energy: -45.466
tors. eta vs tors. theta energy: -89.210
Dist. restrs. and SS energy: 3.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -1090.935271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.935271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.792286 (E_RNA)
where:
Base-Base interactions energy: -772.650
where: short stacking energy: -323.604
Base-Backbone interact. energy: -0.288
local terms energy: -319.853653
where:
bonds (distance) C4'-P energy: -59.245
bonds (distance) P-C4' energy: -51.624
flat angles C4'-P-C4' energy: -68.595
flat angles P-C4'-P energy: -43.033
tors. eta vs tors. theta energy: -97.357
Dist. restrs. and SS energy: 1.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -911.720989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.720989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.388834 (E_RNA)
where:
Base-Base interactions energy: -642.200
where: short stacking energy: -250.150
Base-Backbone interact. energy: 0.953
local terms energy: -274.141922
where:
bonds (distance) C4'-P energy: -46.574
bonds (distance) P-C4' energy: -67.561
flat angles C4'-P-C4' energy: -64.231
flat angles P-C4'-P energy: -32.305
tors. eta vs tors. theta energy: -63.472
Dist. restrs. and SS energy: 3.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -872.935468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.935468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.326342 (E_RNA)
where:
Base-Base interactions energy: -615.618
where: short stacking energy: -250.948
Base-Backbone interact. energy: -1.239
local terms energy: -265.469844
where:
bonds (distance) C4'-P energy: -49.253
bonds (distance) P-C4' energy: -64.568
flat angles C4'-P-C4' energy: -47.568
flat angles P-C4'-P energy: -28.975
tors. eta vs tors. theta energy: -75.105
Dist. restrs. and SS energy: 9.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -1305.842706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.842706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.030484 (E_RNA)
where:
Base-Base interactions energy: -919.830
where: short stacking energy: -392.128
Base-Backbone interact. energy: -0.734
local terms energy: -386.466417
where:
bonds (distance) C4'-P energy: -63.641
bonds (distance) P-C4' energy: -71.443
flat angles C4'-P-C4' energy: -79.855
flat angles P-C4'-P energy: -54.273
tors. eta vs tors. theta energy: -117.254
Dist. restrs. and SS energy: 1.188 (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: 7
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -1261.156571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.156571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.714136 (E_RNA)
where:
Base-Base interactions energy: -887.123
where: short stacking energy: -351.663
Base-Backbone interact. energy: -1.084
local terms energy: -373.507212
where:
bonds (distance) C4'-P energy: -68.588
bonds (distance) P-C4' energy: -69.178
flat angles C4'-P-C4' energy: -72.314
flat angles P-C4'-P energy: -58.045
tors. eta vs tors. theta energy: -105.382
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: 3, replica: 4
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -1199.815337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.815337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.365409 (E_RNA)
where:
Base-Base interactions energy: -856.035
where: short stacking energy: -341.750
Base-Backbone interact. energy: -1.338
local terms energy: -345.992934
where:
bonds (distance) C4'-P energy: -50.165
bonds (distance) P-C4' energy: -67.425
flat angles C4'-P-C4' energy: -77.602
flat angles P-C4'-P energy: -47.371
tors. eta vs tors. theta energy: -103.430
Dist. restrs. and SS energy: 3.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -1198.884547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.884547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.845270 (E_RNA)
where:
Base-Base interactions energy: -847.147
where: short stacking energy: -354.924
Base-Backbone interact. energy: -1.753
local terms energy: -351.944475
where:
bonds (distance) C4'-P energy: -69.437
bonds (distance) P-C4' energy: -61.526
flat angles C4'-P-C4' energy: -73.139
flat angles P-C4'-P energy: -44.517
tors. eta vs tors. theta energy: -103.326
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -1086.844229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.844229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.803337 (E_RNA)
where:
Base-Base interactions energy: -771.199
where: short stacking energy: -316.762
Base-Backbone interact. energy: -0.802
local terms energy: -315.802432
where:
bonds (distance) C4'-P energy: -52.547
bonds (distance) P-C4' energy: -65.400
flat angles C4'-P-C4' energy: -69.817
flat angles P-C4'-P energy: -38.615
tors. eta vs tors. theta energy: -89.424
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: 6, replica: 8
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -1040.816781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.816781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.638323 (E_RNA)
where:
Base-Base interactions energy: -744.084
where: short stacking energy: -301.033
Base-Backbone interact. energy: 0.611
local terms energy: -302.165848
where:
bonds (distance) C4'-P energy: -53.360
bonds (distance) P-C4' energy: -56.379
flat angles C4'-P-C4' energy: -70.676
flat angles P-C4'-P energy: -38.263
tors. eta vs tors. theta energy: -83.487
Dist. restrs. and SS energy: 4.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -909.701659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.701659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.952536 (E_RNA)
where:
Base-Base interactions energy: -623.116
where: short stacking energy: -260.638
Base-Backbone interact. energy: -1.339
local terms energy: -291.497629
where:
bonds (distance) C4'-P energy: -56.600
bonds (distance) P-C4' energy: -50.659
flat angles C4'-P-C4' energy: -68.227
flat angles P-C4'-P energy: -44.701
tors. eta vs tors. theta energy: -71.311
Dist. restrs. and SS energy: 6.251 (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: 2
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -890.911839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.911839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.098152 (E_RNA)
where:
Base-Base interactions energy: -634.681
where: short stacking energy: -272.252
Base-Backbone interact. energy: 0.226
local terms energy: -269.643173
where:
bonds (distance) C4'-P energy: -46.182
bonds (distance) P-C4' energy: -46.953
flat angles C4'-P-C4' energy: -66.034
flat angles P-C4'-P energy: -35.762
tors. eta vs tors. theta energy: -74.711
Dist. restrs. and SS energy: 13.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -1289.178858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.178858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.435066 (E_RNA)
where:
Base-Base interactions energy: -905.551
where: short stacking energy: -377.670
Base-Backbone interact. energy: 0.431
local terms energy: -384.315839
where:
bonds (distance) C4'-P energy: -70.608
bonds (distance) P-C4' energy: -63.593
flat angles C4'-P-C4' energy: -79.636
flat angles P-C4'-P energy: -56.680
tors. eta vs tors. theta energy: -113.798
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: 7
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -1259.963036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.963036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.388994 (E_RNA)
where:
Base-Base interactions energy: -883.245
where: short stacking energy: -346.341
Base-Backbone interact. energy: -3.199
local terms energy: -373.945487
where:
bonds (distance) C4'-P energy: -63.293
bonds (distance) P-C4' energy: -73.581
flat angles C4'-P-C4' energy: -74.145
flat angles P-C4'-P energy: -58.627
tors. eta vs tors. theta energy: -104.300
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: 4
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -1224.063593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.063593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.382904 (E_RNA)
where:
Base-Base interactions energy: -863.548
where: short stacking energy: -354.144
Base-Backbone interact. energy: 0.285
local terms energy: -364.119535
where:
bonds (distance) C4'-P energy: -67.876
bonds (distance) P-C4' energy: -62.596
flat angles C4'-P-C4' energy: -81.735
flat angles P-C4'-P energy: -48.685
tors. eta vs tors. theta energy: -103.228
Dist. restrs. and SS energy: 3.319 (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: 1
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -1159.831437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.831437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.305716 (E_RNA)
where:
Base-Base interactions energy: -804.115
where: short stacking energy: -337.645
Base-Backbone interact. energy: -0.899
local terms energy: -355.292057
where:
bonds (distance) C4'-P energy: -63.111
bonds (distance) P-C4' energy: -68.737
flat angles C4'-P-C4' energy: -68.776
flat angles P-C4'-P energy: -54.124
tors. eta vs tors. theta energy: -100.544
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: 5, replica: 3
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -1111.562840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.562840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.625976 (E_RNA)
where:
Base-Base interactions energy: -805.619
where: short stacking energy: -319.459
Base-Backbone interact. energy: -0.784
local terms energy: -306.222650
where:
bonds (distance) C4'-P energy: -54.489
bonds (distance) P-C4' energy: -54.187
flat angles C4'-P-C4' energy: -65.723
flat angles P-C4'-P energy: -41.439
tors. eta vs tors. theta energy: -90.385
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -1002.597832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.597832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.729570 (E_RNA)
where:
Base-Base interactions energy: -710.693
where: short stacking energy: -297.812
Base-Backbone interact. energy: -0.228
local terms energy: -295.809071
where:
bonds (distance) C4'-P energy: -41.657
bonds (distance) P-C4' energy: -65.290
flat angles C4'-P-C4' energy: -69.328
flat angles P-C4'-P energy: -41.375
tors. eta vs tors. theta energy: -78.159
Dist. restrs. and SS energy: 4.132 (S_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: 1.285714
Total energy: -929.923004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.923004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.901949 (E_RNA)
where:
Base-Base interactions energy: -642.332
where: short stacking energy: -242.949
Base-Backbone interact. energy: -0.785
local terms energy: -288.784315
where:
bonds (distance) C4'-P energy: -59.699
bonds (distance) P-C4' energy: -56.039
flat angles C4'-P-C4' energy: -62.118
flat angles P-C4'-P energy: -43.504
tors. eta vs tors. theta energy: -67.424
Dist. restrs. and SS energy: 1.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -880.438280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.438280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.719940 (E_RNA)
where:
Base-Base interactions energy: -631.083
where: short stacking energy: -242.825
Base-Backbone interact. energy: 2.016
local terms energy: -263.652970
where:
bonds (distance) C4'-P energy: -52.324
bonds (distance) P-C4' energy: -53.908
flat angles C4'-P-C4' energy: -55.189
flat angles P-C4'-P energy: -36.484
tors. eta vs tors. theta energy: -65.747
Dist. restrs. and SS energy: 12.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -1307.472532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.472532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.502002 (E_RNA)
where:
Base-Base interactions energy: -913.494
where: short stacking energy: -384.102
Base-Backbone interact. energy: -1.384
local terms energy: -393.624626
where:
bonds (distance) C4'-P energy: -74.339
bonds (distance) P-C4' energy: -73.675
flat angles C4'-P-C4' energy: -79.950
flat angles P-C4'-P energy: -50.319
tors. eta vs tors. theta energy: -115.342
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -1266.055921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.055921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.505913 (E_RNA)
where:
Base-Base interactions energy: -900.173
where: short stacking energy: -351.907
Base-Backbone interact. energy: 1.616
local terms energy: -367.948877
where:
bonds (distance) C4'-P energy: -57.683
bonds (distance) P-C4' energy: -70.621
flat angles C4'-P-C4' energy: -79.633
flat angles P-C4'-P energy: -55.811
tors. eta vs tors. theta energy: -104.201
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: 4
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -1206.247525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.247525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.712957 (E_RNA)
where:
Base-Base interactions energy: -882.688
where: short stacking energy: -354.520
Base-Backbone interact. energy: 2.512
local terms energy: -328.537524
where:
bonds (distance) C4'-P energy: -53.890
bonds (distance) P-C4' energy: -52.637
flat angles C4'-P-C4' energy: -77.302
flat angles P-C4'-P energy: -43.008
tors. eta vs tors. theta energy: -101.701
Dist. restrs. and SS energy: 2.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -1174.527291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.527291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.412042 (E_RNA)
where:
Base-Base interactions energy: -854.702
where: short stacking energy: -338.973
Base-Backbone interact. energy: -0.775
local terms energy: -320.045760
where:
bonds (distance) C4'-P energy: -53.032
bonds (distance) P-C4' energy: -55.990
flat angles C4'-P-C4' energy: -63.636
flat angles P-C4'-P energy: -47.116
tors. eta vs tors. theta energy: -100.273
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -1129.335243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.335243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.721508 (E_RNA)
where:
Base-Base interactions energy: -810.837
where: short stacking energy: -344.174
Base-Backbone interact. energy: -0.178
local terms energy: -319.707145
where:
bonds (distance) C4'-P energy: -46.140
bonds (distance) P-C4' energy: -60.982
flat angles C4'-P-C4' energy: -69.279
flat angles P-C4'-P energy: -42.793
tors. eta vs tors. theta energy: -100.513
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -1036.031331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.031331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.527323 (E_RNA)
where:
Base-Base interactions energy: -728.540
where: short stacking energy: -300.532
Base-Backbone interact. energy: -2.546
local terms energy: -307.440749
where:
bonds (distance) C4'-P energy: -56.342
bonds (distance) P-C4' energy: -51.620
flat angles C4'-P-C4' energy: -65.503
flat angles P-C4'-P energy: -45.856
tors. eta vs tors. theta energy: -88.120
Dist. restrs. and SS energy: 2.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -936.659109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.659109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.408032 (E_RNA)
where:
Base-Base interactions energy: -657.626
where: short stacking energy: -262.302
Base-Backbone interact. energy: -0.396
local terms energy: -284.209083
where:
bonds (distance) C4'-P energy: -48.994
bonds (distance) P-C4' energy: -35.221
flat angles C4'-P-C4' energy: -70.721
flat angles P-C4'-P energy: -54.790
tors. eta vs tors. theta energy: -74.484
Dist. restrs. and SS energy: 4.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -875.811315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.811315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.605085 (E_RNA)
where:
Base-Base interactions energy: -626.587
where: short stacking energy: -259.505
Base-Backbone interact. energy: 0.623
local terms energy: -263.640902
where:
bonds (distance) C4'-P energy: -60.399
bonds (distance) P-C4' energy: -45.055
flat angles C4'-P-C4' energy: -62.397
flat angles P-C4'-P energy: -35.976
tors. eta vs tors. theta energy: -59.814
Dist. restrs. and SS energy: 13.794 (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: 5
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -1301.238279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.238279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.481263 (E_RNA)
where:
Base-Base interactions energy: -919.452
where: short stacking energy: -388.404
Base-Backbone interact. energy: -1.920
local terms energy: -381.109875
where:
bonds (distance) C4'-P energy: -71.018
bonds (distance) P-C4' energy: -60.845
flat angles C4'-P-C4' energy: -78.888
flat angles P-C4'-P energy: -59.587
tors. eta vs tors. theta energy: -110.772
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -1250.315783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.315783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.073728 (E_RNA)
where:
Base-Base interactions energy: -887.918
where: short stacking energy: -369.734
Base-Backbone interact. energy: -0.749
local terms energy: -364.406763
where:
bonds (distance) C4'-P energy: -53.163
bonds (distance) P-C4' energy: -67.977
flat angles C4'-P-C4' energy: -78.993
flat angles P-C4'-P energy: -57.044
tors. eta vs tors. theta energy: -107.230
Dist. restrs. and SS energy: 2.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -1214.629014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.629014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.643451 (E_RNA)
where:
Base-Base interactions energy: -858.132
where: short stacking energy: -344.428
Base-Backbone interact. energy: 0.312
local terms energy: -357.822844
where:
bonds (distance) C4'-P energy: -68.749
bonds (distance) P-C4' energy: -65.460
flat angles C4'-P-C4' energy: -64.488
flat angles P-C4'-P energy: -57.576
tors. eta vs tors. theta energy: -101.550
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: 4, replica: 1
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -1187.974094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.974094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.605854 (E_RNA)
where:
Base-Base interactions energy: -859.439
where: short stacking energy: -345.159
Base-Backbone interact. energy: -1.059
local terms energy: -328.107607
where:
bonds (distance) C4'-P energy: -56.294
bonds (distance) P-C4' energy: -55.601
flat angles C4'-P-C4' energy: -75.179
flat angles P-C4'-P energy: -41.421
tors. eta vs tors. theta energy: -99.612
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: 5, replica: 3
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -1152.007643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.007643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.614139 (E_RNA)
where:
Base-Base interactions energy: -832.697
where: short stacking energy: -318.763
Base-Backbone interact. energy: -1.486
local terms energy: -318.431611
where:
bonds (distance) C4'-P energy: -49.153
bonds (distance) P-C4' energy: -67.395
flat angles C4'-P-C4' energy: -68.149
flat angles P-C4'-P energy: -39.092
tors. eta vs tors. theta energy: -94.643
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: 6, replica: 8
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -1060.053340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.053340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.726137 (E_RNA)
where:
Base-Base interactions energy: -764.324
where: short stacking energy: -300.784
Base-Backbone interact. energy: -2.092
local terms energy: -297.310059
where:
bonds (distance) C4'-P energy: -53.769
bonds (distance) P-C4' energy: -49.078
flat angles C4'-P-C4' energy: -66.567
flat angles P-C4'-P energy: -41.801
tors. eta vs tors. theta energy: -86.095
Dist. restrs. and SS energy: 3.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -930.767317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.767317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.176923 (E_RNA)
where:
Base-Base interactions energy: -650.485
where: short stacking energy: -255.006
Base-Backbone interact. energy: 0.983
local terms energy: -285.674726
where:
bonds (distance) C4'-P energy: -54.133
bonds (distance) P-C4' energy: -63.935
flat angles C4'-P-C4' energy: -56.620
flat angles P-C4'-P energy: -39.145
tors. eta vs tors. theta energy: -71.842
Dist. restrs. and SS energy: 4.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -828.568928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.568928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.305482 (E_RNA)
where:
Base-Base interactions energy: -606.953
where: short stacking energy: -239.148
Base-Backbone interact. energy: 1.805
local terms energy: -235.157252
where:
bonds (distance) C4'-P energy: -42.267
bonds (distance) P-C4' energy: -54.929
flat angles C4'-P-C4' energy: -58.094
flat angles P-C4'-P energy: -30.720
tors. eta vs tors. theta energy: -49.147
Dist. restrs. and SS energy: 11.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -1254.099621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.099621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.035853 (E_RNA)
where:
Base-Base interactions energy: -884.701
where: short stacking energy: -363.560
Base-Backbone interact. energy: -0.433
local terms energy: -371.901465
where:
bonds (distance) C4'-P energy: -60.204
bonds (distance) P-C4' energy: -67.251
flat angles C4'-P-C4' energy: -77.503
flat angles P-C4'-P energy: -57.771
tors. eta vs tors. theta energy: -109.173
Dist. restrs. and SS energy: 2.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -1266.505782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.505782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.496764 (E_RNA)
where:
Base-Base interactions energy: -881.103
where: short stacking energy: -369.872
Base-Backbone interact. energy: -0.610
local terms energy: -385.783853
where:
bonds (distance) C4'-P energy: -65.088
bonds (distance) P-C4' energy: -74.616
flat angles C4'-P-C4' energy: -83.156
flat angles P-C4'-P energy: -57.320
tors. eta vs tors. theta energy: -105.604
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -1214.657000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.657000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.685951 (E_RNA)
where:
Base-Base interactions energy: -857.182
where: short stacking energy: -348.069
Base-Backbone interact. energy: -0.618
local terms energy: -357.885883
where:
bonds (distance) C4'-P energy: -67.915
bonds (distance) P-C4' energy: -66.102
flat angles C4'-P-C4' energy: -75.379
flat angles P-C4'-P energy: -51.791
tors. eta vs tors. theta energy: -96.699
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -1208.431579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.431579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.184339 (E_RNA)
where:
Base-Base interactions energy: -856.451
where: short stacking energy: -350.890
Base-Backbone interact. energy: 0.323
local terms energy: -353.056417
where:
bonds (distance) C4'-P energy: -67.237
bonds (distance) P-C4' energy: -63.083
flat angles C4'-P-C4' energy: -66.513
flat angles P-C4'-P energy: -49.057
tors. eta vs tors. theta energy: -107.165
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: 3
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -1177.998502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.998502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.176327 (E_RNA)
where:
Base-Base interactions energy: -846.756
where: short stacking energy: -339.186
Base-Backbone interact. energy: -0.991
local terms energy: -331.429501
where:
bonds (distance) C4'-P energy: -53.623
bonds (distance) P-C4' energy: -53.046
flat angles C4'-P-C4' energy: -73.168
flat angles P-C4'-P energy: -52.613
tors. eta vs tors. theta energy: -98.980
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: 6, replica: 8
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -1086.946388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.946388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.665229 (E_RNA)
where:
Base-Base interactions energy: -760.567
where: short stacking energy: -334.659
Base-Backbone interact. energy: 0.226
local terms energy: -328.324268
where:
bonds (distance) C4'-P energy: -56.381
bonds (distance) P-C4' energy: -52.704
flat angles C4'-P-C4' energy: -80.581
flat angles P-C4'-P energy: -40.139
tors. eta vs tors. theta energy: -98.519
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -917.833467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.833467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.278865 (E_RNA)
where:
Base-Base interactions energy: -632.603
where: short stacking energy: -240.139
Base-Backbone interact. energy: -1.329
local terms energy: -286.347290
where:
bonds (distance) C4'-P energy: -62.255
bonds (distance) P-C4' energy: -66.167
flat angles C4'-P-C4' energy: -55.272
flat angles P-C4'-P energy: -40.458
tors. eta vs tors. theta energy: -62.195
Dist. restrs. and SS energy: 2.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -829.547517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.547517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.732074 (E_RNA)
where:
Base-Base interactions energy: -605.631
where: short stacking energy: -247.593
Base-Backbone interact. energy: 2.908
local terms energy: -239.008985
where:
bonds (distance) C4'-P energy: -41.453
bonds (distance) P-C4' energy: -52.323
flat angles C4'-P-C4' energy: -55.848
flat angles P-C4'-P energy: -33.892
tors. eta vs tors. theta energy: -55.493
Dist. restrs. and SS energy: 12.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -1266.241589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.241589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.257898 (E_RNA)
where:
Base-Base interactions energy: -891.547
where: short stacking energy: -365.224
Base-Backbone interact. energy: -0.286
local terms energy: -376.424327
where:
bonds (distance) C4'-P energy: -77.758
bonds (distance) P-C4' energy: -71.635
flat angles C4'-P-C4' energy: -74.408
flat angles P-C4'-P energy: -46.909
tors. eta vs tors. theta energy: -105.713
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -1276.772534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.772534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.295471 (E_RNA)
where:
Base-Base interactions energy: -903.664
where: short stacking energy: -360.065
Base-Backbone interact. energy: -0.943
local terms energy: -372.688692
where:
bonds (distance) C4'-P energy: -56.208
bonds (distance) P-C4' energy: -69.986
flat angles C4'-P-C4' energy: -83.980
flat angles P-C4'-P energy: -55.060
tors. eta vs tors. theta energy: -107.454
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: 5
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -1247.245414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.245414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.422574 (E_RNA)
where:
Base-Base interactions energy: -879.633
where: short stacking energy: -360.026
Base-Backbone interact. energy: -1.250
local terms energy: -367.539417
where:
bonds (distance) C4'-P energy: -60.771
bonds (distance) P-C4' energy: -65.117
flat angles C4'-P-C4' energy: -81.487
flat angles P-C4'-P energy: -46.257
tors. eta vs tors. theta energy: -113.908
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -1170.425107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.425107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.115373 (E_RNA)
where:
Base-Base interactions energy: -838.434
where: short stacking energy: -344.893
Base-Backbone interact. energy: -1.502
local terms energy: -331.180010
where:
bonds (distance) C4'-P energy: -55.164
bonds (distance) P-C4' energy: -58.176
flat angles C4'-P-C4' energy: -75.483
flat angles P-C4'-P energy: -39.845
tors. eta vs tors. theta energy: -102.511
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: 5, replica: 3
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -1160.262881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.262881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.594965 (E_RNA)
where:
Base-Base interactions energy: -837.979
where: short stacking energy: -335.895
Base-Backbone interact. energy: -0.892
local terms energy: -322.724203
where:
bonds (distance) C4'-P energy: -61.218
bonds (distance) P-C4' energy: -60.773
flat angles C4'-P-C4' energy: -71.335
flat angles P-C4'-P energy: -36.581
tors. eta vs tors. theta energy: -92.817
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -1063.257892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.257892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.151527 (E_RNA)
where:
Base-Base interactions energy: -763.729
where: short stacking energy: -323.344
Base-Backbone interact. energy: -0.875
local terms energy: -299.547443
where:
bonds (distance) C4'-P energy: -42.542
bonds (distance) P-C4' energy: -54.757
flat angles C4'-P-C4' energy: -72.835
flat angles P-C4'-P energy: -37.968
tors. eta vs tors. theta energy: -91.445
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: 7, replica: 6
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -926.422409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.422409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.357752 (E_RNA)
where:
Base-Base interactions energy: -669.468
where: short stacking energy: -251.819
Base-Backbone interact. energy: -0.149
local terms energy: -259.740512
where:
bonds (distance) C4'-P energy: -43.602
bonds (distance) P-C4' energy: -55.230
flat angles C4'-P-C4' energy: -56.306
flat angles P-C4'-P energy: -39.196
tors. eta vs tors. theta energy: -65.407
Dist. restrs. and SS energy: 2.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -833.520822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.520822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.093122 (E_RNA)
where:
Base-Base interactions energy: -586.377
where: short stacking energy: -242.726
Base-Backbone interact. energy: 3.240
local terms energy: -264.956700
where:
bonds (distance) C4'-P energy: -48.560
bonds (distance) P-C4' energy: -52.307
flat angles C4'-P-C4' energy: -62.096
flat angles P-C4'-P energy: -39.664
tors. eta vs tors. theta energy: -62.330
Dist. restrs. and SS energy: 14.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -1283.208553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.208553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.680189 (E_RNA)
where:
Base-Base interactions energy: -909.672
where: short stacking energy: -370.610
Base-Backbone interact. energy: -0.143
local terms energy: -373.865130
where:
bonds (distance) C4'-P energy: -67.600
bonds (distance) P-C4' energy: -69.932
flat angles C4'-P-C4' energy: -75.005
flat angles P-C4'-P energy: -55.087
tors. eta vs tors. theta energy: -106.241
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: 4
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -1249.811270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.811270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.184134 (E_RNA)
where:
Base-Base interactions energy: -901.814
where: short stacking energy: -355.636
Base-Backbone interact. energy: -0.285
local terms energy: -351.085565
where:
bonds (distance) C4'-P energy: -68.904
bonds (distance) P-C4' energy: -57.924
flat angles C4'-P-C4' energy: -72.725
flat angles P-C4'-P energy: -41.023
tors. eta vs tors. theta energy: -110.509
Dist. restrs. and SS energy: 3.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -1262.096687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.096687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.801796 (E_RNA)
where:
Base-Base interactions energy: -902.627
where: short stacking energy: -373.855
Base-Backbone interact. energy: -0.415
local terms energy: -359.759438
where:
bonds (distance) C4'-P energy: -67.866
bonds (distance) P-C4' energy: -56.168
flat angles C4'-P-C4' energy: -77.116
flat angles P-C4'-P energy: -52.865
tors. eta vs tors. theta energy: -105.744
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: 4, replica: 1
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -1176.766366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.766366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.951566 (E_RNA)
where:
Base-Base interactions energy: -849.109
where: short stacking energy: -338.688
Base-Backbone interact. energy: 2.548
local terms energy: -331.391053
where:
bonds (distance) C4'-P energy: -48.048
bonds (distance) P-C4' energy: -69.113
flat angles C4'-P-C4' energy: -65.704
flat angles P-C4'-P energy: -49.742
tors. eta vs tors. theta energy: -98.785
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: 5, replica: 3
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -1155.628705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.628705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.454462 (E_RNA)
where:
Base-Base interactions energy: -848.575
where: short stacking energy: -344.178
Base-Backbone interact. energy: -0.949
local terms energy: -307.626425
where:
bonds (distance) C4'-P energy: -54.103
bonds (distance) P-C4' energy: -55.997
flat angles C4'-P-C4' energy: -67.220
flat angles P-C4'-P energy: -34.499
tors. eta vs tors. theta energy: -95.807
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -1086.595413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.595413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.003450 (E_RNA)
where:
Base-Base interactions energy: -767.601
where: short stacking energy: -298.211
Base-Backbone interact. energy: 0.702
local terms energy: -320.104558
where:
bonds (distance) C4'-P energy: -60.579
bonds (distance) P-C4' energy: -48.339
flat angles C4'-P-C4' energy: -59.752
flat angles P-C4'-P energy: -57.471
tors. eta vs tors. theta energy: -93.964
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: 6
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -926.233716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.233716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.384391 (E_RNA)
where:
Base-Base interactions energy: -668.504
where: short stacking energy: -261.325
Base-Backbone interact. energy: 1.001
local terms energy: -262.881872
where:
bonds (distance) C4'-P energy: -54.056
bonds (distance) P-C4' energy: -43.472
flat angles C4'-P-C4' energy: -59.755
flat angles P-C4'-P energy: -37.516
tors. eta vs tors. theta energy: -68.082
Dist. restrs. and SS energy: 4.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -857.471307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.471307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.491765 (E_RNA)
where:
Base-Base interactions energy: -589.183
where: short stacking energy: -252.587
Base-Backbone interact. energy: -3.106
local terms energy: -276.203668
where:
bonds (distance) C4'-P energy: -54.763
bonds (distance) P-C4' energy: -44.332
flat angles C4'-P-C4' energy: -69.428
flat angles P-C4'-P energy: -39.860
tors. eta vs tors. theta energy: -67.821
Dist. restrs. and SS energy: 11.020 (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: 7
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -1274.429636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.429636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.186036 (E_RNA)
where:
Base-Base interactions energy: -911.603
where: short stacking energy: -364.738
Base-Backbone interact. energy: -0.880
local terms energy: -362.703066
where:
bonds (distance) C4'-P energy: -62.233
bonds (distance) P-C4' energy: -69.888
flat angles C4'-P-C4' energy: -76.033
flat angles P-C4'-P energy: -48.990
tors. eta vs tors. theta energy: -105.559
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: 2, replica: 4
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -1257.735073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.735073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.480172 (E_RNA)
where:
Base-Base interactions energy: -899.252
where: short stacking energy: -364.602
Base-Backbone interact. energy: -1.100
local terms energy: -360.127964
where:
bonds (distance) C4'-P energy: -67.202
bonds (distance) P-C4' energy: -61.103
flat angles C4'-P-C4' energy: -75.833
flat angles P-C4'-P energy: -50.877
tors. eta vs tors. theta energy: -105.114
Dist. restrs. and SS energy: 2.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -1209.320770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.320770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.035434 (E_RNA)
where:
Base-Base interactions energy: -851.409
where: short stacking energy: -349.613
Base-Backbone interact. energy: -0.880
local terms energy: -357.746354
where:
bonds (distance) C4'-P energy: -57.882
bonds (distance) P-C4' energy: -68.443
flat angles C4'-P-C4' energy: -75.320
flat angles P-C4'-P energy: -53.919
tors. eta vs tors. theta energy: -102.182
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -1182.893818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.893818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.180831 (E_RNA)
where:
Base-Base interactions energy: -842.776
where: short stacking energy: -336.469
Base-Backbone interact. energy: -1.158
local terms energy: -342.216071
where:
bonds (distance) C4'-P energy: -58.911
bonds (distance) P-C4' energy: -46.239
flat angles C4'-P-C4' energy: -77.240
flat angles P-C4'-P energy: -56.521
tors. eta vs tors. theta energy: -103.305
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -1176.737465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.737465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.444484 (E_RNA)
where:
Base-Base interactions energy: -837.397
where: short stacking energy: -334.478
Base-Backbone interact. energy: -0.955
local terms energy: -339.093241
where:
bonds (distance) C4'-P energy: -64.674
bonds (distance) P-C4' energy: -58.372
flat angles C4'-P-C4' energy: -74.256
flat angles P-C4'-P energy: -38.893
tors. eta vs tors. theta energy: -102.898
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: 6, replica: 8
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -1061.459260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.459260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.253721 (E_RNA)
where:
Base-Base interactions energy: -772.057
where: short stacking energy: -313.063
Base-Backbone interact. energy: -0.748
local terms energy: -289.448367
where:
bonds (distance) C4'-P energy: -57.616
bonds (distance) P-C4' energy: -41.172
flat angles C4'-P-C4' energy: -66.045
flat angles P-C4'-P energy: -39.545
tors. eta vs tors. theta energy: -85.070
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: 7, replica: 6
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -912.016051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.016051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.512630 (E_RNA)
where:
Base-Base interactions energy: -671.505
where: short stacking energy: -252.971
Base-Backbone interact. energy: 6.639
local terms energy: -249.647518
where:
bonds (distance) C4'-P energy: -43.243
bonds (distance) P-C4' energy: -59.311
flat angles C4'-P-C4' energy: -43.545
flat angles P-C4'-P energy: -39.360
tors. eta vs tors. theta energy: -64.188
Dist. restrs. and SS energy: 2.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -875.293769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.293769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.009098 (E_RNA)
where:
Base-Base interactions energy: -618.131
where: short stacking energy: -251.537
Base-Backbone interact. energy: 2.054
local terms energy: -270.931975
where:
bonds (distance) C4'-P energy: -50.725
bonds (distance) P-C4' energy: -59.945
flat angles C4'-P-C4' energy: -59.237
flat angles P-C4'-P energy: -38.467
tors. eta vs tors. theta energy: -62.558
Dist. restrs. and SS energy: 11.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -1271.783763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.783763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.630885 (E_RNA)
where:
Base-Base interactions energy: -901.647
where: short stacking energy: -376.713
Base-Backbone interact. energy: -1.258
local terms energy: -371.726149
where:
bonds (distance) C4'-P energy: -66.900
bonds (distance) P-C4' energy: -66.234
flat angles C4'-P-C4' energy: -79.365
flat angles P-C4'-P energy: -55.893
tors. eta vs tors. theta energy: -103.334
Dist. restrs. and SS energy: 2.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -1251.351788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.351788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.056323 (E_RNA)
where:
Base-Base interactions energy: -892.658
where: short stacking energy: -364.599
Base-Backbone interact. energy: -0.745
local terms energy: -358.653240
where:
bonds (distance) C4'-P energy: -50.198
bonds (distance) P-C4' energy: -73.255
flat angles C4'-P-C4' energy: -71.005
flat angles P-C4'-P energy: -58.453
tors. eta vs tors. theta energy: -105.741
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: 3, replica: 5
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -1214.988602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.988602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.697179 (E_RNA)
where:
Base-Base interactions energy: -867.647
where: short stacking energy: -338.872
Base-Backbone interact. energy: -1.030
local terms energy: -347.019488
where:
bonds (distance) C4'-P energy: -54.917
bonds (distance) P-C4' energy: -64.883
flat angles C4'-P-C4' energy: -76.935
flat angles P-C4'-P energy: -51.967
tors. eta vs tors. theta energy: -98.318
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: 3
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -1192.815258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.815258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.323895 (E_RNA)
where:
Base-Base interactions energy: -849.646
where: short stacking energy: -357.661
Base-Backbone interact. energy: -0.904
local terms energy: -343.374136
where:
bonds (distance) C4'-P energy: -59.221
bonds (distance) P-C4' energy: -54.369
flat angles C4'-P-C4' energy: -75.299
flat angles P-C4'-P energy: -52.340
tors. eta vs tors. theta energy: -102.145
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -1141.006207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.006207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.019764 (E_RNA)
where:
Base-Base interactions energy: -811.558
where: short stacking energy: -331.267
Base-Backbone interact. energy: -0.277
local terms energy: -330.184658
where:
bonds (distance) C4'-P energy: -49.680
bonds (distance) P-C4' energy: -68.916
flat angles C4'-P-C4' energy: -72.048
flat angles P-C4'-P energy: -39.549
tors. eta vs tors. theta energy: -99.992
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: 6, replica: 8
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -1062.576413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.576413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.174494 (E_RNA)
where:
Base-Base interactions energy: -757.941
where: short stacking energy: -312.808
Base-Backbone interact. energy: -0.483
local terms energy: -306.750091
where:
bonds (distance) C4'-P energy: -48.950
bonds (distance) P-C4' energy: -60.685
flat angles C4'-P-C4' energy: -65.256
flat angles P-C4'-P energy: -39.061
tors. eta vs tors. theta energy: -92.798
Dist. restrs. and SS energy: 2.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -925.611620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.611620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.592543 (E_RNA)
where:
Base-Base interactions energy: -651.973
where: short stacking energy: -265.318
Base-Backbone interact. energy: 0.201
local terms energy: -280.821063
where:
bonds (distance) C4'-P energy: -53.649
bonds (distance) P-C4' energy: -58.953
flat angles C4'-P-C4' energy: -58.653
flat angles P-C4'-P energy: -35.820
tors. eta vs tors. theta energy: -73.747
Dist. restrs. and SS energy: 6.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -865.577246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.577246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.133438 (E_RNA)
where:
Base-Base interactions energy: -590.092
where: short stacking energy: -235.105
Base-Backbone interact. energy: -0.875
local terms energy: -282.166725
where:
bonds (distance) C4'-P energy: -53.421
bonds (distance) P-C4' energy: -63.115
flat angles C4'-P-C4' energy: -59.904
flat angles P-C4'-P energy: -40.785
tors. eta vs tors. theta energy: -64.942
Dist. restrs. and SS energy: 7.556 (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: 4
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -1259.775514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.775514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.545640 (E_RNA)
where:
Base-Base interactions energy: -898.664
where: short stacking energy: -369.772
Base-Backbone interact. energy: -0.716
local terms energy: -363.166063
where:
bonds (distance) C4'-P energy: -63.290
bonds (distance) P-C4' energy: -61.549
flat angles C4'-P-C4' energy: -79.860
flat angles P-C4'-P energy: -53.095
tors. eta vs tors. theta energy: -105.372
Dist. restrs. and SS energy: 2.770 (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: 7
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -1242.791650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.791650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.989045 (E_RNA)
where:
Base-Base interactions energy: -887.757
where: short stacking energy: -360.667
Base-Backbone interact. energy: -0.781
local terms energy: -354.451253
where:
bonds (distance) C4'-P energy: -59.940
bonds (distance) P-C4' energy: -69.538
flat angles C4'-P-C4' energy: -71.017
flat angles P-C4'-P energy: -52.472
tors. eta vs tors. theta energy: -101.484
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: 3, replica: 5
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -1217.758017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.758017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.305524 (E_RNA)
where:
Base-Base interactions energy: -872.078
where: short stacking energy: -339.623
Base-Backbone interact. energy: -0.170
local terms energy: -346.057155
where:
bonds (distance) C4'-P energy: -57.778
bonds (distance) P-C4' energy: -56.306
flat angles C4'-P-C4' energy: -75.363
flat angles P-C4'-P energy: -54.388
tors. eta vs tors. theta energy: -102.222
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: 4, replica: 3
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -1178.535662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.535662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.997024 (E_RNA)
where:
Base-Base interactions energy: -826.788
where: short stacking energy: -342.337
Base-Backbone interact. energy: -0.485
local terms energy: -352.550792
where:
bonds (distance) C4'-P energy: -65.212
bonds (distance) P-C4' energy: -69.635
flat angles C4'-P-C4' energy: -67.635
flat angles P-C4'-P energy: -47.638
tors. eta vs tors. theta energy: -102.430
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -1151.016215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.016215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.911178 (E_RNA)
where:
Base-Base interactions energy: -818.546
where: short stacking energy: -332.598
Base-Backbone interact. energy: -1.015
local terms energy: -332.349643
where:
bonds (distance) C4'-P energy: -67.683
bonds (distance) P-C4' energy: -62.290
flat angles C4'-P-C4' energy: -57.409
flat angles P-C4'-P energy: -47.007
tors. eta vs tors. theta energy: -97.960
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: 6, replica: 8
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -1078.185587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.185587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.182620 (E_RNA)
where:
Base-Base interactions energy: -773.556
where: short stacking energy: -315.838
Base-Backbone interact. energy: -0.882
local terms energy: -304.745149
where:
bonds (distance) C4'-P energy: -53.344
bonds (distance) P-C4' energy: -52.721
flat angles C4'-P-C4' energy: -73.242
flat angles P-C4'-P energy: -33.105
tors. eta vs tors. theta energy: -92.332
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: 7, replica: 6
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -956.949596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.949596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.526407 (E_RNA)
where:
Base-Base interactions energy: -676.706
where: short stacking energy: -281.593
Base-Backbone interact. energy: 0.808
local terms energy: -284.627883
where:
bonds (distance) C4'-P energy: -52.318
bonds (distance) P-C4' energy: -67.462
flat angles C4'-P-C4' energy: -52.026
flat angles P-C4'-P energy: -38.542
tors. eta vs tors. theta energy: -74.280
Dist. restrs. and SS energy: 3.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -826.824247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.824247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.469897 (E_RNA)
where:
Base-Base interactions energy: -599.125
where: short stacking energy: -237.138
Base-Backbone interact. energy: 5.683
local terms energy: -255.027767
where:
bonds (distance) C4'-P energy: -52.931
bonds (distance) P-C4' energy: -52.198
flat angles C4'-P-C4' energy: -66.097
flat angles P-C4'-P energy: -26.790
tors. eta vs tors. theta energy: -57.012
Dist. restrs. and SS energy: 21.646 (S_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: 490
Temperature: 0.900000
Total energy: -1269.543215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.543215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.146805 (E_RNA)
where:
Base-Base interactions energy: -904.004
where: short stacking energy: -348.542
Base-Backbone interact. energy: -0.119
local terms energy: -366.023073
where:
bonds (distance) C4'-P energy: -72.865
bonds (distance) P-C4' energy: -66.055
flat angles C4'-P-C4' energy: -74.239
flat angles P-C4'-P energy: -50.661
tors. eta vs tors. theta energy: -102.203
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: 2, replica: 4
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -1264.801430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.801430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.903096 (E_RNA)
where:
Base-Base interactions energy: -908.484
where: short stacking energy: -367.397
Base-Backbone interact. energy: -0.092
local terms energy: -359.327444
where:
bonds (distance) C4'-P energy: -60.721
bonds (distance) P-C4' energy: -61.199
flat angles C4'-P-C4' energy: -79.916
flat angles P-C4'-P energy: -49.134
tors. eta vs tors. theta energy: -108.358
Dist. restrs. and SS energy: 3.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -1251.319128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.319128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.607933 (E_RNA)
where:
Base-Base interactions energy: -898.965
where: short stacking energy: -346.022
Base-Backbone interact. energy: 0.075
local terms energy: -352.718521
where:
bonds (distance) C4'-P energy: -57.709
bonds (distance) P-C4' energy: -63.320
flat angles C4'-P-C4' energy: -74.362
flat angles P-C4'-P energy: -55.808
tors. eta vs tors. theta energy: -101.519
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: 3
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -1142.674641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.674641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.148910 (E_RNA)
where:
Base-Base interactions energy: -813.125
where: short stacking energy: -330.852
Base-Backbone interact. energy: 0.125
local terms energy: -331.196971
where:
bonds (distance) C4'-P energy: -58.053
bonds (distance) P-C4' energy: -55.446
flat angles C4'-P-C4' energy: -70.684
flat angles P-C4'-P energy: -51.577
tors. eta vs tors. theta energy: -95.437
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -1108.531624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.531624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.573967 (E_RNA)
where:
Base-Base interactions energy: -783.937
where: short stacking energy: -305.622
Base-Backbone interact. energy: -1.401
local terms energy: -324.235522
where:
bonds (distance) C4'-P energy: -50.559
bonds (distance) P-C4' energy: -54.343
flat angles C4'-P-C4' energy: -76.357
flat angles P-C4'-P energy: -44.749
tors. eta vs tors. theta energy: -98.227
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -1140.343458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.343458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.465361 (E_RNA)
where:
Base-Base interactions energy: -799.848
where: short stacking energy: -319.783
Base-Backbone interact. energy: -0.740
local terms energy: -341.877076
where:
bonds (distance) C4'-P energy: -55.474
bonds (distance) P-C4' energy: -65.138
flat angles C4'-P-C4' energy: -73.879
flat angles P-C4'-P energy: -43.670
tors. eta vs tors. theta energy: -103.717
Dist. restrs. and SS energy: 2.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -923.313342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.313342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.154192 (E_RNA)
where:
Base-Base interactions energy: -659.100
where: short stacking energy: -257.154
Base-Backbone interact. energy: -0.104
local terms energy: -267.950233
where:
bonds (distance) C4'-P energy: -61.787
bonds (distance) P-C4' energy: -46.392
flat angles C4'-P-C4' energy: -56.667
flat angles P-C4'-P energy: -31.012
tors. eta vs tors. theta energy: -72.093
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: 8, replica: 2
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -871.453580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.453580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.471616 (E_RNA)
where:
Base-Base interactions energy: -627.043
where: short stacking energy: -264.483
Base-Backbone interact. energy: 0.345
local terms energy: -256.773854
where:
bonds (distance) C4'-P energy: -50.150
bonds (distance) P-C4' energy: -46.822
flat angles C4'-P-C4' energy: -51.740
flat angles P-C4'-P energy: -39.873
tors. eta vs tors. theta energy: -68.189
Dist. restrs. and SS energy: 12.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -1270.447849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.447849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.790338 (E_RNA)
where:
Base-Base interactions energy: -901.461
where: short stacking energy: -370.043
Base-Backbone interact. energy: 0.130
local terms energy: -370.458988
where:
bonds (distance) C4'-P energy: -62.558
bonds (distance) P-C4' energy: -73.913
flat angles C4'-P-C4' energy: -75.550
flat angles P-C4'-P energy: -51.608
tors. eta vs tors. theta energy: -106.829
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -1258.612063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.612063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.061687 (E_RNA)
where:
Base-Base interactions energy: -908.450
where: short stacking energy: -368.248
Base-Backbone interact. energy: -0.260
local terms energy: -353.351293
where:
bonds (distance) C4'-P energy: -62.996
bonds (distance) P-C4' energy: -59.365
flat angles C4'-P-C4' energy: -80.234
flat angles P-C4'-P energy: -51.390
tors. eta vs tors. theta energy: -99.366
Dist. restrs. and SS energy: 3.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -1231.099232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.099232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.998451 (E_RNA)
where:
Base-Base interactions energy: -880.663
where: short stacking energy: -347.102
Base-Backbone interact. energy: -1.358
local terms energy: -349.976906
where:
bonds (distance) C4'-P energy: -59.779
bonds (distance) P-C4' energy: -64.695
flat angles C4'-P-C4' energy: -73.297
flat angles P-C4'-P energy: -48.021
tors. eta vs tors. theta energy: -104.185
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -1180.298406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.298406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.915268 (E_RNA)
where:
Base-Base interactions energy: -833.186
where: short stacking energy: -348.103
Base-Backbone interact. energy: -0.834
local terms energy: -346.894826
where:
bonds (distance) C4'-P energy: -59.522
bonds (distance) P-C4' energy: -62.280
flat angles C4'-P-C4' energy: -70.379
flat angles P-C4'-P energy: -52.505
tors. eta vs tors. theta energy: -102.209
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: 8
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -1103.208659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.208659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.773648 (E_RNA)
where:
Base-Base interactions energy: -768.521
where: short stacking energy: -314.995
Base-Backbone interact. energy: 3.803
local terms energy: -340.055911
where:
bonds (distance) C4'-P energy: -55.313
bonds (distance) P-C4' energy: -65.492
flat angles C4'-P-C4' energy: -70.381
flat angles P-C4'-P energy: -49.997
tors. eta vs tors. theta energy: -98.873
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -1113.497473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.497473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.802156 (E_RNA)
where:
Base-Base interactions energy: -799.519
where: short stacking energy: -312.970
Base-Backbone interact. energy: -0.756
local terms energy: -314.526997
where:
bonds (distance) C4'-P energy: -50.700
bonds (distance) P-C4' energy: -67.413
flat angles C4'-P-C4' energy: -60.260
flat angles P-C4'-P energy: -32.831
tors. eta vs tors. theta energy: -103.323
Dist. restrs. and SS energy: 1.305 (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: 491
Temperature: 1.285714
Total energy: -904.441765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.441765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.853394 (E_RNA)
where:
Base-Base interactions energy: -635.881
where: short stacking energy: -263.141
Base-Backbone interact. energy: -0.649
local terms energy: -276.323459
where:
bonds (distance) C4'-P energy: -44.103
bonds (distance) P-C4' energy: -47.591
flat angles C4'-P-C4' energy: -70.105
flat angles P-C4'-P energy: -41.986
tors. eta vs tors. theta energy: -72.537
Dist. restrs. and SS energy: 8.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -835.010132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.010132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.085725 (E_RNA)
where:
Base-Base interactions energy: -585.705
where: short stacking energy: -230.002
Base-Backbone interact. energy: -1.074
local terms energy: -262.306511
where:
bonds (distance) C4'-P energy: -55.515
bonds (distance) P-C4' energy: -47.381
flat angles C4'-P-C4' energy: -55.464
flat angles P-C4'-P energy: -47.846
tors. eta vs tors. theta energy: -56.101
Dist. restrs. and SS energy: 14.076 (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: 4
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -1256.452942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.452942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.141748 (E_RNA)
where:
Base-Base interactions energy: -890.167
where: short stacking energy: -351.012
Base-Backbone interact. energy: -0.318
local terms energy: -369.657091
where:
bonds (distance) C4'-P energy: -60.876
bonds (distance) P-C4' energy: -70.241
flat angles C4'-P-C4' energy: -81.687
flat angles P-C4'-P energy: -56.493
tors. eta vs tors. theta energy: -100.361
Dist. restrs. and SS energy: 3.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -1249.529138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.529138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.097722 (E_RNA)
where:
Base-Base interactions energy: -885.295
where: short stacking energy: -354.128
Base-Backbone interact. energy: -0.636
local terms energy: -364.165783
where:
bonds (distance) C4'-P energy: -59.819
bonds (distance) P-C4' energy: -66.484
flat angles C4'-P-C4' energy: -73.128
flat angles P-C4'-P energy: -57.720
tors. eta vs tors. theta energy: -107.014
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: 3, replica: 5
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -1241.359915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.359915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.174400 (E_RNA)
where:
Base-Base interactions energy: -889.486
where: short stacking energy: -345.678
Base-Backbone interact. energy: 0.605
local terms energy: -353.292869
where:
bonds (distance) C4'-P energy: -63.924
bonds (distance) P-C4' energy: -70.904
flat angles C4'-P-C4' energy: -71.049
flat angles P-C4'-P energy: -45.929
tors. eta vs tors. theta energy: -101.487
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: 4, replica: 3
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -1183.376796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.376796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.668151 (E_RNA)
where:
Base-Base interactions energy: -832.678
where: short stacking energy: -352.631
Base-Backbone interact. energy: -0.459
local terms energy: -352.751864
where:
bonds (distance) C4'-P energy: -59.501
bonds (distance) P-C4' energy: -63.635
flat angles C4'-P-C4' energy: -75.207
flat angles P-C4'-P energy: -47.240
tors. eta vs tors. theta energy: -107.169
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -1147.137029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.137029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.793259 (E_RNA)
where:
Base-Base interactions energy: -823.329
where: short stacking energy: -331.596
Base-Backbone interact. energy: -0.561
local terms energy: -325.588238
where:
bonds (distance) C4'-P energy: -61.990
bonds (distance) P-C4' energy: -57.139
flat angles C4'-P-C4' energy: -67.435
flat angles P-C4'-P energy: -41.646
tors. eta vs tors. theta energy: -97.378
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -1082.639331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.639331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.066585 (E_RNA)
where:
Base-Base interactions energy: -767.706
where: short stacking energy: -303.088
Base-Backbone interact. energy: -2.006
local terms energy: -314.353778
where:
bonds (distance) C4'-P energy: -55.897
bonds (distance) P-C4' energy: -59.455
flat angles C4'-P-C4' energy: -68.816
flat angles P-C4'-P energy: -41.375
tors. eta vs tors. theta energy: -88.811
Dist. restrs. and SS energy: 1.427 (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: 2
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -928.550991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.550991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.228638 (E_RNA)
where:
Base-Base interactions energy: -671.182
where: short stacking energy: -276.670
Base-Backbone interact. energy: -1.057
local terms energy: -267.989958
where:
bonds (distance) C4'-P energy: -60.916
bonds (distance) P-C4' energy: -51.926
flat angles C4'-P-C4' energy: -49.475
flat angles P-C4'-P energy: -30.560
tors. eta vs tors. theta energy: -75.114
Dist. restrs. and SS energy: 11.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -891.199347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.199347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.019873 (E_RNA)
where:
Base-Base interactions energy: -628.844
where: short stacking energy: -245.083
Base-Backbone interact. energy: -1.441
local terms energy: -265.735059
where:
bonds (distance) C4'-P energy: -56.439
bonds (distance) P-C4' energy: -51.103
flat angles C4'-P-C4' energy: -59.710
flat angles P-C4'-P energy: -40.170
tors. eta vs tors. theta energy: -58.313
Dist. restrs. and SS energy: 4.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -1254.000715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.000715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.157667 (E_RNA)
where:
Base-Base interactions energy: -905.931
where: short stacking energy: -368.038
Base-Backbone interact. energy: -0.756
local terms energy: -350.470741
where:
bonds (distance) C4'-P energy: -52.594
bonds (distance) P-C4' energy: -67.034
flat angles C4'-P-C4' energy: -77.050
flat angles P-C4'-P energy: -51.930
tors. eta vs tors. theta energy: -101.862
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -1270.667806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.667806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.151552 (E_RNA)
where:
Base-Base interactions energy: -904.415
where: short stacking energy: -359.217
Base-Backbone interact. energy: 1.077
local terms energy: -367.813679
where:
bonds (distance) C4'-P energy: -65.471
bonds (distance) P-C4' energy: -63.397
flat angles C4'-P-C4' energy: -82.106
flat angles P-C4'-P energy: -55.397
tors. eta vs tors. theta energy: -101.441
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: 3, replica: 7
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -1242.894685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.894685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.256557 (E_RNA)
where:
Base-Base interactions energy: -870.564
where: short stacking energy: -351.444
Base-Backbone interact. energy: 1.523
local terms energy: -374.215304
where:
bonds (distance) C4'-P energy: -66.940
bonds (distance) P-C4' energy: -71.753
flat angles C4'-P-C4' energy: -75.839
flat angles P-C4'-P energy: -52.732
tors. eta vs tors. theta energy: -106.950
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: 4, replica: 3
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -1199.196172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.196172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.676062 (E_RNA)
where:
Base-Base interactions energy: -862.337
where: short stacking energy: -354.624
Base-Backbone interact. energy: -0.523
local terms energy: -336.816441
where:
bonds (distance) C4'-P energy: -51.543
bonds (distance) P-C4' energy: -57.149
flat angles C4'-P-C4' energy: -72.988
flat angles P-C4'-P energy: -50.343
tors. eta vs tors. theta energy: -104.794
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: 5, replica: 1
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -1134.316899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.316899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.344726 (E_RNA)
where:
Base-Base interactions energy: -811.980
where: short stacking energy: -330.882
Base-Backbone interact. energy: 1.893
local terms energy: -325.257619
where:
bonds (distance) C4'-P energy: -60.764
bonds (distance) P-C4' energy: -63.829
flat angles C4'-P-C4' energy: -64.248
flat angles P-C4'-P energy: -41.638
tors. eta vs tors. theta energy: -94.778
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -1072.069666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.069666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.455530 (E_RNA)
where:
Base-Base interactions energy: -773.014
where: short stacking energy: -304.155
Base-Backbone interact. energy: -1.414
local terms energy: -302.027536
where:
bonds (distance) C4'-P energy: -52.784
bonds (distance) P-C4' energy: -48.499
flat angles C4'-P-C4' energy: -67.717
flat angles P-C4'-P energy: -41.300
tors. eta vs tors. theta energy: -91.727
Dist. restrs. and SS energy: 4.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -888.400433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.400433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.263232 (E_RNA)
where:
Base-Base interactions energy: -648.802
where: short stacking energy: -272.475
Base-Backbone interact. energy: -1.888
local terms energy: -257.573625
where:
bonds (distance) C4'-P energy: -42.210
bonds (distance) P-C4' energy: -54.172
flat angles C4'-P-C4' energy: -67.465
flat angles P-C4'-P energy: -28.022
tors. eta vs tors. theta energy: -65.704
Dist. restrs. and SS energy: 19.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -910.231105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.231105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.326403 (E_RNA)
where:
Base-Base interactions energy: -644.685
where: short stacking energy: -266.343
Base-Backbone interact. energy: 0.197
local terms energy: -268.838554
where:
bonds (distance) C4'-P energy: -49.631
bonds (distance) P-C4' energy: -51.157
flat angles C4'-P-C4' energy: -65.563
flat angles P-C4'-P energy: -32.717
tors. eta vs tors. theta energy: -69.771
Dist. restrs. and SS energy: 3.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -1289.326256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.326256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.587960 (E_RNA)
where:
Base-Base interactions energy: -925.527
where: short stacking energy: -374.756
Base-Backbone interact. energy: -0.434
local terms energy: -364.626204
where:
bonds (distance) C4'-P energy: -66.057
bonds (distance) P-C4' energy: -55.770
flat angles C4'-P-C4' energy: -75.839
flat angles P-C4'-P energy: -60.600
tors. eta vs tors. theta energy: -106.360
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -1235.596359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.596359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.875459 (E_RNA)
where:
Base-Base interactions energy: -877.471
where: short stacking energy: -362.782
Base-Backbone interact. energy: -0.495
local terms energy: -360.909038
where:
bonds (distance) C4'-P energy: -62.298
bonds (distance) P-C4' energy: -68.289
flat angles C4'-P-C4' energy: -78.994
flat angles P-C4'-P energy: -53.613
tors. eta vs tors. theta energy: -97.715
Dist. restrs. and SS energy: 3.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -1229.493309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.493309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.180664 (E_RNA)
where:
Base-Base interactions energy: -889.322
where: short stacking energy: -359.520
Base-Backbone interact. energy: -0.870
local terms energy: -339.988859
where:
bonds (distance) C4'-P energy: -58.061
bonds (distance) P-C4' energy: -61.957
flat angles C4'-P-C4' energy: -68.360
flat angles P-C4'-P energy: -43.543
tors. eta vs tors. theta energy: -108.069
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: 4, replica: 3
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -1211.143804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.143804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.927659 (E_RNA)
where:
Base-Base interactions energy: -853.346
where: short stacking energy: -361.267
Base-Backbone interact. energy: -0.561
local terms energy: -358.020563
where:
bonds (distance) C4'-P energy: -70.534
bonds (distance) P-C4' energy: -62.760
flat angles C4'-P-C4' energy: -73.543
flat angles P-C4'-P energy: -44.209
tors. eta vs tors. theta energy: -106.975
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: 5, replica: 1
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -1144.280340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.280340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.879369 (E_RNA)
where:
Base-Base interactions energy: -808.886
where: short stacking energy: -340.266
Base-Backbone interact. energy: 0.763
local terms energy: -336.755729
where:
bonds (distance) C4'-P energy: -60.304
bonds (distance) P-C4' energy: -57.494
flat angles C4'-P-C4' energy: -71.067
flat angles P-C4'-P energy: -47.311
tors. eta vs tors. theta energy: -100.580
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: 6, replica: 8
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -1010.832898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.832898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.550243 (E_RNA)
where:
Base-Base interactions energy: -711.831
where: short stacking energy: -278.515
Base-Backbone interact. energy: 1.067
local terms energy: -301.786479
where:
bonds (distance) C4'-P energy: -58.800
bonds (distance) P-C4' energy: -52.376
flat angles C4'-P-C4' energy: -64.021
flat angles P-C4'-P energy: -44.433
tors. eta vs tors. theta energy: -82.156
Dist. restrs. and SS energy: 1.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -942.079006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.079006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.445830 (E_RNA)
where:
Base-Base interactions energy: -658.742
where: short stacking energy: -266.985
Base-Backbone interact. energy: 1.918
local terms energy: -289.622354
where:
bonds (distance) C4'-P energy: -56.774
bonds (distance) P-C4' energy: -40.120
flat angles C4'-P-C4' energy: -71.826
flat angles P-C4'-P energy: -45.116
tors. eta vs tors. theta energy: -75.786
Dist. restrs. and SS energy: 4.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -876.147047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.147047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.756415 (E_RNA)
where:
Base-Base interactions energy: -631.414
where: short stacking energy: -266.840
Base-Backbone interact. energy: 1.015
local terms energy: -256.357428
where:
bonds (distance) C4'-P energy: -43.820
bonds (distance) P-C4' energy: -48.861
flat angles C4'-P-C4' energy: -68.897
flat angles P-C4'-P energy: -27.949
tors. eta vs tors. theta energy: -66.830
Dist. restrs. and SS energy: 10.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -1294.478541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.478541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.284416 (E_RNA)
where:
Base-Base interactions energy: -922.375
where: short stacking energy: -363.378
Base-Backbone interact. energy: -0.731
local terms energy: -372.179003
where:
bonds (distance) C4'-P energy: -61.317
bonds (distance) P-C4' energy: -74.182
flat angles C4'-P-C4' energy: -74.898
flat angles P-C4'-P energy: -59.123
tors. eta vs tors. theta energy: -102.658
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: 2, replica: 4
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -1235.659995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.659995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.136873 (E_RNA)
where:
Base-Base interactions energy: -870.461
where: short stacking energy: -352.169
Base-Backbone interact. energy: -0.509
local terms energy: -367.167576
where:
bonds (distance) C4'-P energy: -66.524
bonds (distance) P-C4' energy: -62.437
flat angles C4'-P-C4' energy: -73.628
flat angles P-C4'-P energy: -59.562
tors. eta vs tors. theta energy: -105.018
Dist. restrs. and SS energy: 2.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -1234.300993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.300993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.931138 (E_RNA)
where:
Base-Base interactions energy: -882.026
where: short stacking energy: -361.165
Base-Backbone interact. energy: -1.155
local terms energy: -351.749551
where:
bonds (distance) C4'-P energy: -57.083
bonds (distance) P-C4' energy: -62.154
flat angles C4'-P-C4' energy: -75.569
flat angles P-C4'-P energy: -45.123
tors. eta vs tors. theta energy: -111.821
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: 4, replica: 1
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -1162.611093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.611093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.437833 (E_RNA)
where:
Base-Base interactions energy: -824.486
where: short stacking energy: -345.284
Base-Backbone interact. energy: -0.443
local terms energy: -338.508794
where:
bonds (distance) C4'-P energy: -59.259
bonds (distance) P-C4' energy: -62.718
flat angles C4'-P-C4' energy: -74.631
flat angles P-C4'-P energy: -43.735
tors. eta vs tors. theta energy: -98.166
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: 5, replica: 3
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -1165.258295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.258295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.979287 (E_RNA)
where:
Base-Base interactions energy: -835.684
where: short stacking energy: -350.907
Base-Backbone interact. energy: -0.157
local terms energy: -330.480787
where:
bonds (distance) C4'-P energy: -61.173
bonds (distance) P-C4' energy: -47.184
flat angles C4'-P-C4' energy: -73.576
flat angles P-C4'-P energy: -45.859
tors. eta vs tors. theta energy: -102.688
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -1058.834492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.834492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.659811 (E_RNA)
where:
Base-Base interactions energy: -745.087
where: short stacking energy: -290.095
Base-Backbone interact. energy: 5.986
local terms energy: -321.558410
where:
bonds (distance) C4'-P energy: -56.796
bonds (distance) P-C4' energy: -59.353
flat angles C4'-P-C4' energy: -73.405
flat angles P-C4'-P energy: -50.798
tors. eta vs tors. theta energy: -81.208
Dist. restrs. and SS energy: 1.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -963.999889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.999889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.034033 (E_RNA)
where:
Base-Base interactions energy: -672.793
where: short stacking energy: -282.783
Base-Backbone interact. energy: 1.693
local terms energy: -297.933835
where:
bonds (distance) C4'-P energy: -55.217
bonds (distance) P-C4' energy: -56.775
flat angles C4'-P-C4' energy: -61.461
flat angles P-C4'-P energy: -47.643
tors. eta vs tors. theta energy: -76.838
Dist. restrs. and SS energy: 5.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -889.838687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.838687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.709526 (E_RNA)
where:
Base-Base interactions energy: -611.582
where: short stacking energy: -248.632
Base-Backbone interact. energy: 0.200
local terms energy: -289.327376
where:
bonds (distance) C4'-P energy: -65.889
bonds (distance) P-C4' energy: -53.665
flat angles C4'-P-C4' energy: -67.219
flat angles P-C4'-P energy: -35.774
tors. eta vs tors. theta energy: -66.781
Dist. restrs. and SS energy: 10.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -1311.663877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.663877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.080530 (E_RNA)
where:
Base-Base interactions energy: -945.078
where: short stacking energy: -377.121
Base-Backbone interact. energy: -0.387
local terms energy: -366.615840
where:
bonds (distance) C4'-P energy: -63.153
bonds (distance) P-C4' energy: -65.749
flat angles C4'-P-C4' energy: -78.389
flat angles P-C4'-P energy: -54.259
tors. eta vs tors. theta energy: -105.066
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: 2, replica: 4
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -1228.262599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.262599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.851225 (E_RNA)
where:
Base-Base interactions energy: -869.811
where: short stacking energy: -355.096
Base-Backbone interact. energy: -0.371
local terms energy: -360.669191
where:
bonds (distance) C4'-P energy: -58.269
bonds (distance) P-C4' energy: -67.922
flat angles C4'-P-C4' energy: -81.415
flat angles P-C4'-P energy: -52.506
tors. eta vs tors. theta energy: -100.557
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -1234.055301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.055301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.202187 (E_RNA)
where:
Base-Base interactions energy: -887.932
where: short stacking energy: -371.533
Base-Backbone interact. energy: -1.733
local terms energy: -345.847413
where:
bonds (distance) C4'-P energy: -63.040
bonds (distance) P-C4' energy: -72.463
flat angles C4'-P-C4' energy: -64.108
flat angles P-C4'-P energy: -39.544
tors. eta vs tors. theta energy: -106.692
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -1142.860359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.860359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.494234 (E_RNA)
where:
Base-Base interactions energy: -813.603
where: short stacking energy: -321.765
Base-Backbone interact. energy: -0.479
local terms energy: -329.411856
where:
bonds (distance) C4'-P energy: -61.071
bonds (distance) P-C4' energy: -59.425
flat angles C4'-P-C4' energy: -55.132
flat angles P-C4'-P energy: -57.610
tors. eta vs tors. theta energy: -96.175
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: 5, replica: 3
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -1186.582693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.582693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.970200 (E_RNA)
where:
Base-Base interactions energy: -840.551
where: short stacking energy: -350.975
Base-Backbone interact. energy: -0.156
local terms energy: -347.498346
where:
bonds (distance) C4'-P energy: -63.652
bonds (distance) P-C4' energy: -49.130
flat angles C4'-P-C4' energy: -68.248
flat angles P-C4'-P energy: -54.463
tors. eta vs tors. theta energy: -112.005
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -1039.919145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.919145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.784770 (E_RNA)
where:
Base-Base interactions energy: -744.664
where: short stacking energy: -287.544
Base-Backbone interact. energy: -1.322
local terms energy: -295.799110
where:
bonds (distance) C4'-P energy: -61.374
bonds (distance) P-C4' energy: -49.657
flat angles C4'-P-C4' energy: -58.257
flat angles P-C4'-P energy: -36.079
tors. eta vs tors. theta energy: -90.432
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -961.440947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.440947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.641428 (E_RNA)
where:
Base-Base interactions energy: -676.880
where: short stacking energy: -277.553
Base-Backbone interact. energy: -1.042
local terms energy: -286.719280
where:
bonds (distance) C4'-P energy: -56.840
bonds (distance) P-C4' energy: -58.617
flat angles C4'-P-C4' energy: -60.810
flat angles P-C4'-P energy: -38.518
tors. eta vs tors. theta energy: -71.935
Dist. restrs. and SS energy: 3.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -865.103559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.103559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.830417 (E_RNA)
where:
Base-Base interactions energy: -598.424
where: short stacking energy: -254.020
Base-Backbone interact. energy: 2.833
local terms energy: -283.238999
where:
bonds (distance) C4'-P energy: -54.376
bonds (distance) P-C4' energy: -66.302
flat angles C4'-P-C4' energy: -68.859
flat angles P-C4'-P energy: -26.056
tors. eta vs tors. theta energy: -67.647
Dist. restrs. and SS energy: 13.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -1308.929609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.929609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.415781 (E_RNA)
where:
Base-Base interactions energy: -937.529
where: short stacking energy: -366.306
Base-Backbone interact. energy: -1.055
local terms energy: -370.831177
where:
bonds (distance) C4'-P energy: -68.718
bonds (distance) P-C4' energy: -70.904
flat angles C4'-P-C4' energy: -80.546
flat angles P-C4'-P energy: -45.883
tors. eta vs tors. theta energy: -104.780
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: 2, replica: 7
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -1244.385794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.385794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.179856 (E_RNA)
where:
Base-Base interactions energy: -889.726
where: short stacking energy: -366.932
Base-Backbone interact. energy: -0.415
local terms energy: -355.667586
where:
bonds (distance) C4'-P energy: -67.890
bonds (distance) P-C4' energy: -58.308
flat angles C4'-P-C4' energy: -70.511
flat angles P-C4'-P energy: -54.025
tors. eta vs tors. theta energy: -104.933
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -1196.435519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.435519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.004310 (E_RNA)
where:
Base-Base interactions energy: -855.503
where: short stacking energy: -341.117
Base-Backbone interact. energy: -0.383
local terms energy: -344.118019
where:
bonds (distance) C4'-P energy: -48.392
bonds (distance) P-C4' energy: -56.151
flat angles C4'-P-C4' energy: -78.173
flat angles P-C4'-P energy: -58.721
tors. eta vs tors. theta energy: -102.682
Dist. restrs. and SS energy: 3.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -1167.741753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.741753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.215558 (E_RNA)
where:
Base-Base interactions energy: -809.797
where: short stacking energy: -332.771
Base-Backbone interact. energy: -1.044
local terms energy: -358.374469
where:
bonds (distance) C4'-P energy: -58.957
bonds (distance) P-C4' energy: -66.147
flat angles C4'-P-C4' energy: -76.741
flat angles P-C4'-P energy: -55.178
tors. eta vs tors. theta energy: -101.351
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -1192.917075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.917075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.129905 (E_RNA)
where:
Base-Base interactions energy: -847.941
where: short stacking energy: -353.838
Base-Backbone interact. energy: -0.182
local terms energy: -346.006521
where:
bonds (distance) C4'-P energy: -61.003
bonds (distance) P-C4' energy: -54.713
flat angles C4'-P-C4' energy: -68.869
flat angles P-C4'-P energy: -56.681
tors. eta vs tors. theta energy: -104.740
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -1037.528005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.528005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.302507 (E_RNA)
where:
Base-Base interactions energy: -749.981
where: short stacking energy: -299.636
Base-Backbone interact. energy: -0.907
local terms energy: -288.414768
where:
bonds (distance) C4'-P energy: -39.973
bonds (distance) P-C4' energy: -53.311
flat angles C4'-P-C4' energy: -67.994
flat angles P-C4'-P energy: -34.876
tors. eta vs tors. theta energy: -92.260
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -964.372511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.372511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.971375 (E_RNA)
where:
Base-Base interactions energy: -683.872
where: short stacking energy: -287.511
Base-Backbone interact. energy: -0.102
local terms energy: -283.997507
where:
bonds (distance) C4'-P energy: -56.789
bonds (distance) P-C4' energy: -54.041
flat angles C4'-P-C4' energy: -67.678
flat angles P-C4'-P energy: -30.132
tors. eta vs tors. theta energy: -75.358
Dist. restrs. and SS energy: 3.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -857.845446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.845446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.509744 (E_RNA)
where:
Base-Base interactions energy: -589.247
where: short stacking energy: -245.600
Base-Backbone interact. energy: -1.645
local terms energy: -279.617768
where:
bonds (distance) C4'-P energy: -53.802
bonds (distance) P-C4' energy: -56.359
flat angles C4'-P-C4' energy: -61.873
flat angles P-C4'-P energy: -43.401
tors. eta vs tors. theta energy: -64.184
Dist. restrs. and SS energy: 12.664 (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: 5
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -1289.436258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.436258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.121760 (E_RNA)
where:
Base-Base interactions energy: -915.175
where: short stacking energy: -349.450
Base-Backbone interact. energy: -1.140
local terms energy: -373.807492
where:
bonds (distance) C4'-P energy: -63.198
bonds (distance) P-C4' energy: -71.576
flat angles C4'-P-C4' energy: -77.689
flat angles P-C4'-P energy: -55.752
tors. eta vs tors. theta energy: -105.593
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: 2, replica: 7
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -1247.067721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.067721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.209527 (E_RNA)
where:
Base-Base interactions energy: -911.185
where: short stacking energy: -373.225
Base-Backbone interact. energy: -0.165
local terms energy: -336.860246
where:
bonds (distance) C4'-P energy: -49.951
bonds (distance) P-C4' energy: -58.551
flat angles C4'-P-C4' energy: -68.697
flat angles P-C4'-P energy: -50.800
tors. eta vs tors. theta energy: -108.861
Dist. restrs. and SS energy: 1.142 (S_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: 498
Temperature: 1.028571
Total energy: -1205.202840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.202840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.292078 (E_RNA)
where:
Base-Base interactions energy: -865.668
where: short stacking energy: -339.469
Base-Backbone interact. energy: -0.549
local terms energy: -342.074860
where:
bonds (distance) C4'-P energy: -67.917
bonds (distance) P-C4' energy: -58.562
flat angles C4'-P-C4' energy: -69.745
flat angles P-C4'-P energy: -48.199
tors. eta vs tors. theta energy: -97.652
Dist. restrs. and SS energy: 3.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -1139.379783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.379783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.908839 (E_RNA)
where:
Base-Base interactions energy: -802.456
where: short stacking energy: -331.933
Base-Backbone interact. energy: 0.230
local terms energy: -338.682848
where:
bonds (distance) C4'-P energy: -55.640
bonds (distance) P-C4' energy: -61.423
flat angles C4'-P-C4' energy: -74.035
flat angles P-C4'-P energy: -46.680
tors. eta vs tors. theta energy: -100.904
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -1175.225085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.225085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.699583 (E_RNA)
where:
Base-Base interactions energy: -861.841
where: short stacking energy: -350.529
Base-Backbone interact. energy: -0.618
local terms energy: -313.240892
where:
bonds (distance) C4'-P energy: -54.394
bonds (distance) P-C4' energy: -44.470
flat angles C4'-P-C4' energy: -70.423
flat angles P-C4'-P energy: -41.482
tors. eta vs tors. theta energy: -102.472
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: 8
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -1057.328433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.328433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.844638 (E_RNA)
where:
Base-Base interactions energy: -748.546
where: short stacking energy: -295.654
Base-Backbone interact. energy: -0.014
local terms energy: -310.284930
where:
bonds (distance) C4'-P energy: -54.547
bonds (distance) P-C4' energy: -65.324
flat angles C4'-P-C4' energy: -72.692
flat angles P-C4'-P energy: -34.306
tors. eta vs tors. theta energy: -83.416
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: 7, replica: 6
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -928.494347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.494347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.424806 (E_RNA)
where:
Base-Base interactions energy: -665.939
where: short stacking energy: -274.592
Base-Backbone interact. energy: 1.987
local terms energy: -272.473148
where:
bonds (distance) C4'-P energy: -50.237
bonds (distance) P-C4' energy: -53.004
flat angles C4'-P-C4' energy: -61.349
flat angles P-C4'-P energy: -33.890
tors. eta vs tors. theta energy: -73.993
Dist. restrs. and SS energy: 7.930 (S_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: 498
Temperature: 1.350000
Total energy: -862.210605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.210605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.441084 (E_RNA)
where:
Base-Base interactions energy: -597.068
where: short stacking energy: -261.147
Base-Backbone interact. energy: -0.165
local terms energy: -273.208048
where:
bonds (distance) C4'-P energy: -48.440
bonds (distance) P-C4' energy: -49.046
flat angles C4'-P-C4' energy: -56.557
flat angles P-C4'-P energy: -43.318
tors. eta vs tors. theta energy: -75.847
Dist. restrs. and SS energy: 8.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -1289.093371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.093371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.947243 (E_RNA)
where:
Base-Base interactions energy: -919.898
where: short stacking energy: -358.270
Base-Backbone interact. energy: -0.925
local terms energy: -369.123860
where:
bonds (distance) C4'-P energy: -69.373
bonds (distance) P-C4' energy: -52.627
flat angles C4'-P-C4' energy: -79.857
flat angles P-C4'-P energy: -63.588
tors. eta vs tors. theta energy: -103.678
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -1231.055824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.055824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.657872 (E_RNA)
where:
Base-Base interactions energy: -886.286
where: short stacking energy: -365.979
Base-Backbone interact. energy: -0.736
local terms energy: -344.635645
where:
bonds (distance) C4'-P energy: -63.103
bonds (distance) P-C4' energy: -65.649
flat angles C4'-P-C4' energy: -62.704
flat angles P-C4'-P energy: -50.675
tors. eta vs tors. theta energy: -102.505
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: 3, replica: 4
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -1198.611867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.611867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.014334 (E_RNA)
where:
Base-Base interactions energy: -862.414
where: short stacking energy: -349.598
Base-Backbone interact. energy: -0.462
local terms energy: -339.138673
where:
bonds (distance) C4'-P energy: -62.619
bonds (distance) P-C4' energy: -68.449
flat angles C4'-P-C4' energy: -75.590
flat angles P-C4'-P energy: -37.717
tors. eta vs tors. theta energy: -94.764
Dist. restrs. and SS energy: 3.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -1205.042011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.042011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.518891 (E_RNA)
where:
Base-Base interactions energy: -866.893
where: short stacking energy: -355.475
Base-Backbone interact. energy: -1.485
local terms energy: -338.141378
where:
bonds (distance) C4'-P energy: -61.577
bonds (distance) P-C4' energy: -52.097
flat angles C4'-P-C4' energy: -68.407
flat angles P-C4'-P energy: -49.344
tors. eta vs tors. theta energy: -106.716
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -1170.212773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.212773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.948169 (E_RNA)
where:
Base-Base interactions energy: -828.696
where: short stacking energy: -349.343
Base-Backbone interact. energy: -0.380
local terms energy: -341.872708
where:
bonds (distance) C4'-P energy: -54.376
bonds (distance) P-C4' energy: -65.779
flat angles C4'-P-C4' energy: -74.518
flat angles P-C4'-P energy: -47.919
tors. eta vs tors. theta energy: -99.281
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: 6, replica: 8
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -1048.033992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.033992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.827053 (E_RNA)
where:
Base-Base interactions energy: -739.165
where: short stacking energy: -282.715
Base-Backbone interact. energy: -0.963
local terms energy: -312.699679
where:
bonds (distance) C4'-P energy: -56.367
bonds (distance) P-C4' energy: -54.249
flat angles C4'-P-C4' energy: -62.324
flat angles P-C4'-P energy: -46.711
tors. eta vs tors. theta energy: -93.049
Dist. restrs. and SS energy: 4.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -928.193454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.193454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.437008 (E_RNA)
where:
Base-Base interactions energy: -673.318
where: short stacking energy: -262.845
Base-Backbone interact. energy: -0.952
local terms energy: -256.167526
where:
bonds (distance) C4'-P energy: -47.280
bonds (distance) P-C4' energy: -60.680
flat angles C4'-P-C4' energy: -51.650
flat angles P-C4'-P energy: -30.636
tors. eta vs tors. theta energy: -65.921
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -819.058783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.058783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.073273 (E_RNA)
where:
Base-Base interactions energy: -597.410
where: short stacking energy: -231.416
Base-Backbone interact. energy: -0.006
local terms energy: -238.656698
where:
bonds (distance) C4'-P energy: -46.492
bonds (distance) P-C4' energy: -43.891
flat angles C4'-P-C4' energy: -64.785
flat angles P-C4'-P energy: -33.220
tors. eta vs tors. theta energy: -50.269
Dist. restrs. and SS energy: 17.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -1310.301334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.301334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.724434 (E_RNA)
where:
Base-Base interactions energy: -941.894
where: short stacking energy: -380.852
Base-Backbone interact. energy: 0.422
local terms energy: -369.251724
where:
bonds (distance) C4'-P energy: -72.260
bonds (distance) P-C4' energy: -58.086
flat angles C4'-P-C4' energy: -80.086
flat angles P-C4'-P energy: -50.364
tors. eta vs tors. theta energy: -108.456
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: 7
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -1243.306896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.306896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.631290 (E_RNA)
where:
Base-Base interactions energy: -897.475
where: short stacking energy: -380.356
Base-Backbone interact. energy: -0.610
local terms energy: -345.614814
where:
bonds (distance) C4'-P energy: -55.597
bonds (distance) P-C4' energy: -56.166
flat angles C4'-P-C4' energy: -75.929
flat angles P-C4'-P energy: -50.535
tors. eta vs tors. theta energy: -107.388
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -1238.565728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.565728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.647368 (E_RNA)
where:
Base-Base interactions energy: -875.687
where: short stacking energy: -352.099
Base-Backbone interact. energy: -0.779
local terms energy: -365.181610
where:
bonds (distance) C4'-P energy: -66.388
bonds (distance) P-C4' energy: -61.844
flat angles C4'-P-C4' energy: -72.457
flat angles P-C4'-P energy: -54.548
tors. eta vs tors. theta energy: -109.944
Dist. restrs. and SS energy: 3.082 (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: 4
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -1182.230682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.230682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.536362 (E_RNA)
where:
Base-Base interactions energy: -845.476
where: short stacking energy: -338.928
Base-Backbone interact. energy: -1.156
local terms energy: -338.904385
where:
bonds (distance) C4'-P energy: -60.418
bonds (distance) P-C4' energy: -65.605
flat angles C4'-P-C4' energy: -68.643
flat angles P-C4'-P energy: -45.404
tors. eta vs tors. theta energy: -98.835
Dist. restrs. and SS energy: 3.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -1153.487244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.487244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.336118 (E_RNA)
where:
Base-Base interactions energy: -799.473
where: short stacking energy: -333.687
Base-Backbone interact. energy: -0.506
local terms energy: -355.357058
where:
bonds (distance) C4'-P energy: -65.235
bonds (distance) P-C4' energy: -62.026
flat angles C4'-P-C4' energy: -74.367
flat angles P-C4'-P energy: -48.765
tors. eta vs tors. theta energy: -104.964
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -1053.314934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.314934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.735546 (E_RNA)
where:
Base-Base interactions energy: -760.444
where: short stacking energy: -308.278
Base-Backbone interact. energy: -1.028
local terms energy: -294.263228
where:
bonds (distance) C4'-P energy: -51.869
bonds (distance) P-C4' energy: -54.489
flat angles C4'-P-C4' energy: -63.816
flat angles P-C4'-P energy: -38.985
tors. eta vs tors. theta energy: -85.104
Dist. restrs. and SS energy: 2.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -926.680069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.680069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.645106 (E_RNA)
where:
Base-Base interactions energy: -648.748
where: short stacking energy: -250.740
Base-Backbone interact. energy: -0.763
local terms energy: -279.134573
where:
bonds (distance) C4'-P energy: -62.381
bonds (distance) P-C4' energy: -60.888
flat angles C4'-P-C4' energy: -58.362
flat angles P-C4'-P energy: -38.771
tors. eta vs tors. theta energy: -58.734
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: 8, replica: 2
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -854.878591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.878591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.400068 (E_RNA)
where:
Base-Base interactions energy: -608.269
where: short stacking energy: -242.314
Base-Backbone interact. energy: -0.926
local terms energy: -262.205343
where:
bonds (distance) C4'-P energy: -47.113
bonds (distance) P-C4' energy: -61.374
flat angles C4'-P-C4' energy: -49.961
flat angles P-C4'-P energy: -34.293
tors. eta vs tors. theta energy: -69.464
Dist. restrs. and SS energy: 16.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -1300.618476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.618476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.177711 (E_RNA)
where:
Base-Base interactions energy: -925.793
where: short stacking energy: -368.968
Base-Backbone interact. energy: -0.511
local terms energy: -374.874035
where:
bonds (distance) C4'-P energy: -77.498
bonds (distance) P-C4' energy: -59.652
flat angles C4'-P-C4' energy: -72.972
flat angles P-C4'-P energy: -57.447
tors. eta vs tors. theta energy: -107.305
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: 2, replica: 3
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -1250.071885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.071885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.682740 (E_RNA)
where:
Base-Base interactions energy: -885.484
where: short stacking energy: -366.036
Base-Backbone interact. energy: -0.671
local terms energy: -364.528121
where:
bonds (distance) C4'-P energy: -56.024
bonds (distance) P-C4' energy: -71.825
flat angles C4'-P-C4' energy: -74.562
flat angles P-C4'-P energy: -52.502
tors. eta vs tors. theta energy: -109.615
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: 3, replica: 7
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -1253.217888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.217888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.021695 (E_RNA)
where:
Base-Base interactions energy: -896.940
where: short stacking energy: -375.025
Base-Backbone interact. energy: 0.595
local terms energy: -358.248789
where:
bonds (distance) C4'-P energy: -58.021
bonds (distance) P-C4' energy: -62.666
flat angles C4'-P-C4' energy: -73.810
flat angles P-C4'-P energy: -56.084
tors. eta vs tors. theta energy: -107.669
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -1172.869256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.869256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.318257 (E_RNA)
where:
Base-Base interactions energy: -834.873
where: short stacking energy: -331.491
Base-Backbone interact. energy: -0.987
local terms energy: -341.458338
where:
bonds (distance) C4'-P energy: -54.059
bonds (distance) P-C4' energy: -60.008
flat angles C4'-P-C4' energy: -71.122
flat angles P-C4'-P energy: -54.580
tors. eta vs tors. theta energy: -101.690
Dist. restrs. and SS energy: 4.449 (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: 1
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -1174.357028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.357028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.198672 (E_RNA)
where:
Base-Base interactions energy: -840.317
where: short stacking energy: -352.035
Base-Backbone interact. energy: -0.547
local terms energy: -334.334682
where:
bonds (distance) C4'-P energy: -61.594
bonds (distance) P-C4' energy: -63.488
flat angles C4'-P-C4' energy: -68.735
flat angles P-C4'-P energy: -44.252
tors. eta vs tors. theta energy: -96.266
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -1037.643624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.643624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.590470 (E_RNA)
where:
Base-Base interactions energy: -728.140
where: short stacking energy: -299.205
Base-Backbone interact. energy: 2.164
local terms energy: -314.614647
where:
bonds (distance) C4'-P energy: -50.525
bonds (distance) P-C4' energy: -60.141
flat angles C4'-P-C4' energy: -76.223
flat angles P-C4'-P energy: -39.097
tors. eta vs tors. theta energy: -88.629
Dist. restrs. and SS energy: 2.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -955.291519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.291519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.720715 (E_RNA)
where:
Base-Base interactions energy: -677.001
where: short stacking energy: -277.803
Base-Backbone interact. energy: 0.887
local terms energy: -283.606936
where:
bonds (distance) C4'-P energy: -46.241
bonds (distance) P-C4' energy: -49.946
flat angles C4'-P-C4' energy: -69.200
flat angles P-C4'-P energy: -47.423
tors. eta vs tors. theta energy: -70.797
Dist. restrs. and SS energy: 4.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -873.686247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.686247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.257430 (E_RNA)
where:
Base-Base interactions energy: -627.943
where: short stacking energy: -238.522
Base-Backbone interact. energy: -1.071
local terms energy: -255.243584
where:
bonds (distance) C4'-P energy: -52.535
bonds (distance) P-C4' energy: -62.453
flat angles C4'-P-C4' energy: -45.559
flat angles P-C4'-P energy: -34.561
tors. eta vs tors. theta energy: -60.135
Dist. restrs. and SS energy: 10.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 5 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 5475482
moves confirmed later: 6074341
all moves confirmed: 11549823
percent of confirmed moves: 14.437279
current total energy: -1248.808081
recalc. total energy: -1248.808081
replica 3 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 5728585
moves confirmed later: 6399756
all moves confirmed: 12128341
percent of confirmed moves: 15.160426
current total energy: -1221.844682
recalc. total energy: -1221.844682
replica 7 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 4756849
moves confirmed later: 5129804
all moves confirmed: 9886653
percent of confirmed moves: 12.358316
current total energy: -1199.674762
recalc. total energy: -1199.674762
replica 4 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 5570431
moves confirmed later: 6203175
all moves confirmed: 11773606
percent of confirmed moves: 14.717007
current total energy: -1114.201693
recalc. total energy: -1114.201693
replica 1 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 5074165
moves confirmed later: 5540237
all moves confirmed: 10614402
percent of confirmed moves: 13.268002
current total energy: -1106.078192
recalc. total energy: -1106.078192
replica 8 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 4922064
moves confirmed later: 5322908
all moves confirmed: 10244972
percent of confirmed moves: 12.806215
current total energy: -987.750634
recalc. total energy: -987.750634
replica 6 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 6406404
moves confirmed later: 7264336
all moves confirmed: 13670740
percent of confirmed moves: 17.088425
current total energy: -898.074145
recalc. total energy: -898.074145
replica 2 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 6850501
moves confirmed later: 7737807
all moves confirmed: 14588308
percent of confirmed moves: 18.235385
current total energy: -789.078020
recalc. total energy: -789.078020
out arg RESULTS//1/WNV85-siRNA821-69fd5972_01
Time of doing 800000 iterations: 2244.505 seconds